diff --git a/.conda/bld.bat b/.conda/bld.bat
deleted file mode 100644
index 833097afe4..0000000000
--- a/.conda/bld.bat
+++ /dev/null
@@ -1,12 +0,0 @@
-:: Install scripts in bin folder
-%PYTHON% setup.py install
-
-:: Copy database files to shared directory
-cd %PREFIX%
-mkdir share\rmgdatabase
-xcopy "%SRC_DIR%\input" %PREFIX%\share\rmgdatabase /E
-
-:: Create rmgrc file that points to this folder in site-packages/rmgpy directory
-cd "%SP_DIR%"
-mkdir rmgpy
-(echo database.directory : %PREFIX%\share\rmgdatabase) > %SP_DIR%\rmgpy\rmgrc
diff --git a/.conda/conda_build_config.yaml b/.conda/conda_build_config.yaml
deleted file mode 100644
index 4fe9a38c7b..0000000000
--- a/.conda/conda_build_config.yaml
+++ /dev/null
@@ -1,5 +0,0 @@
-python:
- - 3.7
-numpy:
- - 1.15
-
diff --git a/.conda/meta.yaml b/.conda/meta.yaml
index 1c9156fa5c..576c76d09d 100644
--- a/.conda/meta.yaml
+++ b/.conda/meta.yaml
@@ -1,12 +1,13 @@
# For conda build
package:
name: rmgdatabase
- version: {{ environ.get('GIT_DESCRIBE_TAG', '') }}
+ version: 3.3.0
source:
path: ../
build:
+ noarch: generic
number: {{ environ.get('GIT_DESCRIBE_NUMBER', 0) }}
requirements:
diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 85f400b824..a8bf96fab0 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -1,62 +1,292 @@
-name: CI
+# CI.yml
+# This file contains the script used by GitHub actions to execute the Continuous Integration (CI)
+# for RMG-database. This includes building RMG and its dependencies, executing the unit tests,
+# functional tests, database tests, and regression tests.
+#
+# This will run automatically on any push to any branch, but will only run one instance of
+# itself at a time per branch (to avoid spawning tons of runners, which prevents them from
+# executing).
+#
+# In the regression testing section of the action the term "Stable" or "Reference" refers to
+# the 'correct answers' to the regression tests, i.e. the way that the main branch executes
+# them. These 'answers' are re-generated daily, or on any push to main, and retrieved whenever
+# a push is made to a non-main branch. The new proposed changes are referred to as "Dynamic".
+#
+#
+# Changelog:
+# 2023-10 - Copied from RMG-Py, adapted for RMG-database
+# 2024/10/02 Mambaforge is deprecated. Use Miniforge3 instead.
-on: [push]
+name: Continuous Integration
+
+on:
+ schedule:
+ # * is a special character in YAML so you have to quote this string
+ - cron: "0 8 * * *"
+ # runs on all branches on both RMG-Py and forks
+ push:
+ # runs on PRs against RMG-database (and anywhere else, but we add this for RMG-database
+ pull_request:
+
+# this prevents one PR from simultaneously running multiple runners, which will clog up the queue
+# and prevent other PRs from running the CI
+concurrency:
+ group: ${{ github.workflow }}-${{ github.ref }}
+ cancel-in-progress: true
+
+env:
+ # update this to run tests with un merged rmg-py branches
+ RMG_PY_BRANCH: main
jobs:
build-and-test-linux:
runs-on: ubuntu-latest
- strategy:
- max-parallel: 5
- env: # update this if needed to match a pull request on the RMG-database
- RMG_PY_BRANCH: main
+ # skip scheduled runs from forks
+ if: ${{ !( github.repository != 'ReactionMechanismGenerator/RMG-database' && github.event_name == 'schedule' ) }}
+ env:
+ # This is true only if this is a reference case for the regression testing:
+ REFERENCE_JOB: ${{ github.ref == 'refs/heads/main' && github.repository == 'ReactionMechanismGenerator/RMG-database' }}
defaults:
run:
shell: bash -l {0}
+ working-directory: RMG-Py # only applies to 'run' steps
steps:
- - uses: actions/checkout@v2
- - name: Get RMG-Py source code
- run: |
- cd ..
- git clone -b $RMG_PY_BRANCH https://github.com/ReactionMechanismGenerator/RMG-Py.git
- cd RMG-Py
- git clone -b arkanepy3 https://github.com/mjohnson541/Q2DTor.git external/Q2DTor
- - uses: conda-incubator/setup-miniconda@v2
+ - name: Checkout RMG-Py
+ uses: actions/checkout@v4
+ with:
+ repository: ReactionMechanismGenerator/RMG-Py
+ ref: ${{ env.RMG_PY_BRANCH }}
+ path: RMG-Py
+
+ - name: Checkout RMG-database
+ uses: actions/checkout@v4
with:
- environment-file: ../RMG-Py/environment.yml
- python-version: 3.7
+ path: RMG-database
+
+ # configures the mamba environment manager and builds the environment
+ - name: Setup Miniforge Python 3.9
+ uses: conda-incubator/setup-miniconda@v3
+ with:
+ environment-file: RMG-Py/environment.yml
+ miniforge-variant: Miniforge3
+ miniforge-version: latest
+ python-version: 3.9
activate-environment: rmg_env
- - name: Conda info
+ use-mamba: true
+
+ # list the environment for debugging purposes
+ - name: mamba info
run: |
- conda info
- conda list
- - name: Install MOPAC
- env:
- MOPACKEY: ${{ secrets.MOPACKEY }}
- timeout-minutes: 1
- continue-on-error: true # allowed to fail on pull request from a forked repository
+ mamba info
+ mamba list
+
+ - name: Make libtiff Symlink to Avoid Runner Bug
+ run: | # This action may need to be removed/adjusted in future runs.
+ if [ ! -f /usr/lib/x86_64-linux-gnu/libtiff.so.5 ] && [ -f /usr/lib/x86_64-linux-gnu/libtiff.so.6 ]; then sudo ln -s /usr/lib/x86_64-linux-gnu/libtiff.so.6 /usr/lib/x86_64-linux-gnu/libtiff.so.5; fi
+ find /usr/lib -name libtiff*
+
+ # modify env variables as directed in the RMG installation instructions
+ - name: Set Environment Variables
run: |
- set +o pipefail
- yes 'Yes' | ${CONDA_PREFIX}/bin/mopac "$MOPACKEY"
- - name: Compile RMG
+ RUNNER_CWD=$(pwd)
+ echo "PYTHONPATH=$RUNNER_CWD/RMG-Py:$PYTHONPATH" >> $GITHUB_ENV
+ echo "$RUNNER_CWD/RMG-Py" >> $GITHUB_PATH
+
+ # RMG build step
+ - name: make RMG
run: |
- cd ../RMG-Py
+ make clean
make
- - name: Trigger RMG-tests
- if: ${{ github.event_name == 'push' && github.ref != 'refs/heads/main' && github.ref != 'refs/heads/stable' }} # only push events to branches other than main and stable
+
+ - name: Setup Juliaup
+ uses: julia-actions/install-juliaup@v2
+ with:
+ channel: '1.10'
+
+ # RMS installation and linking to Julia
+ - name: Install and link Julia dependencies
+ timeout-minutes: 120 # this usually takes 20-45 minutes (or hangs for 6+ hours).
+ run: |
+ . install_rms.sh
+
+ - name: Install Q2DTor
+ run: echo "" | make q2dtor
+
+ # non-regression testing
+ - name: Run Database Tests
+ run: make test-database
+
+ # Regression Testing - Test Execution
+ - name: Regression Tests - Execution
+ id: regression-execution
+ timeout-minutes: 60
+ run: |
+ for regr_test in aromatics liquid_oxidation nitrogen oxidation sulfur superminimal RMS_constantVIdealGasReactor_superminimal RMS_CSTR_liquid_oxidation RMS_liquidSurface_ch4o2cat;
+ do
+ if python rmg.py test/regression/"$regr_test"/input.py; then
+ echo "$regr_test" "Executed Successfully"
+ else
+ echo "$regr_test" "Failed to Execute" | tee -a $GITHUB_STEP_SUMMARY
+ export FAILED=Yes
+ fi
+ done
+ if [[ ${FAILED} ]]; then
+ echo "One or more regression tests could not be executed." | tee -a $GITHUB_STEP_SUMMARY
+ echo "Please download the failed results or check the above log to see why." | tee -a $GITHUB_STEP_SUMMARY
+ exit 1
+ fi
+
+ # Upload Regression Results as Failed if above step failed
+ - name: Upload Failed Results
+ if: ${{ failure() && steps.regression-execution.conclusion == 'failure' }}
+ uses: actions/upload-artifact@v4
+ with:
+ name: failed_regression_results
+ path: |
+ RMG-Py/test/regression
+
+ # Upload Regression Results as Dynamic if Push to non-main Branch
+ - name: Upload Results as Dynamic
+ if: ${{ env.REFERENCE_JOB == 'false' }}
+ uses: actions/upload-artifact@v4
+ with:
+ name: dynamic_regression_results
+ path: |
+ RMG-Py/test/regression
+
+ - name: mkdir stable_regression_results
+ if: ${{ env.REFERENCE_JOB == 'false' }}
+ run: mkdir stable_regression_results
+
+ # Retrieve Stable Results for reference
+ - name : Find ID of Reference Results
+ env:
+ GH_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+ # this will search for the last successful execution of CI on main
+ run: |
+ run_id=$(gh run list -R ReactionMechanismGenerator/RMG-Py --workflow="Continuous Integration" --branch main --limit 15 --json databaseId,conclusion --jq 'map(select(.conclusion == "success")) | .[0].databaseId')
+ echo "CI_RUN_ID=$run_id" >> $GITHUB_ENV
+
+ - name: Retrieve Stable Regression Results
+ if: ${{ env.REFERENCE_JOB == 'false' }}
+ uses: actions/download-artifact@v4
+ with:
+ # download stable regression results
+ run-id: ${{ env.CI_RUN_ID }}
+ repository: ReactionMechanismGenerator/RMG-Py
+ github-token: ${{ secrets.GITHUB_TOKEN }}
+ name: stable_regression_results
+ path: RMG-Py/stable_regression_results
+
+ # Regression Testing - Actual Comparisons
+ - name: Regression Tests - Compare to Baseline
+ id: regression-comparison
+ if: ${{ env.REFERENCE_JOB == 'false' }}
env:
- GH_TOKEN: ${{ secrets.RMG_DEV_TOKEN }}
- run: ./trigger-rmg-tests.sh
- - name: Unit tests
- run: |
- cd ../RMG-Py
- make test-unittests
- - name: Functional tests
- if: ${{ success() || failure() }} # Run even if the unit tests failed (but not if they were cancelled)
- run: |
- cd ../RMG-Py
- make test-functional
- - name: Database tests
- if: ${{ success() || failure() }} # Run even if the functional tests failed (but not if they were cancelled)
- run: |
- cd ../RMG-Py
- make test-database
+ REFERENCE: stable_regression_results
+ run: |
+ exec 2> >(tee -a regression.stderr >&2) 1> >(tee -a regression.stdout)
+ mkdir -p "test/regression-diff"
+ for regr_test in aromatics liquid_oxidation nitrogen oxidation sulfur superminimal RMS_constantVIdealGasReactor_superminimal RMS_CSTR_liquid_oxidation;
+ do
+ echo ""
+ echo "### Regression test $regr_test:"
+ # Memory Usage and Execution Time
+ echo -n 'Reference: '
+ grep "Execution time" $REFERENCE/"$regr_test"/RMG.log | tail -1
+ echo -n 'Current: '
+ grep "Execution time" test/regression/"$regr_test"/RMG.log | tail -1
+ echo -n 'Reference: '
+ grep "Memory used:" $REFERENCE/"$regr_test"/RMG.log | tail -1
+ echo -n 'Current: '
+ grep "Memory used:" test/regression/"$regr_test"/RMG.log | tail -1
+
+ echo ""
+ # Compare the edge and core
+ if python scripts/checkModels.py \
+ "$regr_test-core" \
+ $REFERENCE/"$regr_test"/chemkin/chem_annotated.inp \
+ $REFERENCE/"$regr_test"/chemkin/species_dictionary.txt \
+ test/regression/"$regr_test"/chemkin/chem_annotated.inp \
+ test/regression/"$regr_test"/chemkin/species_dictionary.txt
+ then
+ echo "$regr_test Passed Core Comparison ✅
"
+ else
+ echo "$regr_test Failed Core Comparison ❌
"
+ cp "$regr_test-core.log" test/regression-diff/
+ export FAILED=Yes
+ fi
+ echo "" # blank line so next block is interpreted as markdown
+ cat "$regr_test-core.log" || (echo "Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines:" && head -n100 "$regr_test-core.log")
+ echo " "
+ echo ""
+ if python scripts/checkModels.py \
+ "$regr_test-edge" \
+ $REFERENCE/"$regr_test"/chemkin/chem_edge_annotated.inp \
+ $REFERENCE/"$regr_test"/chemkin/species_edge_dictionary.txt \
+ test/regression/"$regr_test"/chemkin/chem_edge_annotated.inp \
+ test/regression/"$regr_test"/chemkin/species_edge_dictionary.txt
+ then
+ echo "$regr_test Passed Edge Comparison ✅
"
+ else
+ echo "$regr_test Failed Edge Comparison ❌
"
+ cp "$regr_test-edge.log" test/regression-diff/
+ export FAILED=Yes
+ fi
+ echo "" # blank line so next block is interpreted as markdown
+ cat "$regr_test-edge.log" || (echo "Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines:" && head -n100 "$regr_test-core.log")
+ echo " "
+
+ # Check for Regression between Reference and Dynamic (skip superminimal)
+ if [ -f test/regression/"$regr_test"/regression_input.py ];
+ then
+ echo ""
+ if python rmgpy/tools/regression.py \
+ test/regression/"$regr_test"/regression_input.py \
+ $REFERENCE/"$regr_test"/chemkin \
+ test/regression/"$regr_test"/chemkin
+ then
+ echo "$regr_test Passed Observable Testing ✅
"
+ else
+ echo "$regr_test Failed Observable Testing ❌
"
+ export FAILED=Yes
+ fi
+ echo " "
+ fi
+ echo ""
+ done
+ if [[ ${FAILED} ]]; then
+ echo "⚠️ One or more regression tests failed." | tee -a $GITHUB_STEP_SUMMARY >&2
+ echo "Please download the failed results and run the tests locally or check the log to see why." | tee -a $GITHUB_STEP_SUMMARY >&2
+ fi
+
+ - name: Prepare Results for PR Comment
+ if: ${{ env.REFERENCE_JOB == 'false' }}
+ env:
+ PR_NUMBER: ${{ github.event.number || github.event.after || github.event_name }}
+ run: |
+ echo $PR_NUMBER > summary.txt
+ echo "## Regression Testing Results" >> summary.txt
+ cat regression.stderr >> summary.txt
+ echo "" >> summary.txt
+ echo "Detailed regression test results.
" >> summary.txt
+ cat regression.stdout >> summary.txt
+ echo " " >> summary.txt
+ echo "" >> summary.txt
+ echo "_beep boop this comment was written by a bot_ :robot:" >> summary.txt
+ cat summary.txt > $GITHUB_STEP_SUMMARY
+
+ - name: Upload regression summary artifact
+ # the annotate workflow uses this artifact to add a comment to the PR
+ uses: actions/upload-artifact@v4
+ if : ${{ github.event_name == 'pull_request' }}
+ with:
+ name: regression_summary
+ path: RMG-Py/summary.txt
+
+ - name: Upload Comparison Results
+ uses: actions/upload-artifact@v4
+ with:
+ name: regression_test_comparison_results
+ path: |
+ RMG-Py/test/regression-diff
diff --git a/.github/workflows/annotate.yml b/.github/workflows/annotate.yml
new file mode 100644
index 0000000000..3052005bb0
--- /dev/null
+++ b/.github/workflows/annotate.yml
@@ -0,0 +1,63 @@
+name: Annotate pull request with regression summaries
+# Takes a regression summary from a workflow run and annotates the pull request with it
+# The pull request number is taken from the first line of the summary.txt file.
+# The summary file is in an artifact called regression_summary associated
+# with the workflow run that triggered this workflow.
+# based on https://docs.github.com/en/actions/using-workflows/events-that-trigger-workflows#using-data-from-the-triggering-workflow
+
+on:
+ workflow_run:
+ workflows:
+ - Continuous Integration
+ types:
+ - completed
+
+run-name: Annotate "${{ github.event.workflow_run.display_title }}"
+
+jobs:
+ on-success:
+ runs-on: ubuntu-latest
+ if: ${{ github.event.workflow_run.conclusion == 'success' && github.event.workflow_run.event == 'pull_request' }}
+ steps:
+ - run: echo 'The triggering workflow passed'
+ - name: 'Download regression_summary artifact'
+ uses: actions/github-script@v6
+ with:
+ script: |
+ let allArtifacts = await github.rest.actions.listWorkflowRunArtifacts({
+ owner: context.repo.owner,
+ repo: context.repo.repo,
+ run_id: context.payload.workflow_run.id,
+ });
+ let matchArtifact = allArtifacts.data.artifacts.filter((artifact) => {
+ return artifact.name == "regression_summary"
+ })[0];
+ let download = await github.rest.actions.downloadArtifact({
+ owner: context.repo.owner,
+ repo: context.repo.repo,
+ artifact_id: matchArtifact.id,
+ archive_format: 'zip',
+ });
+ let fs = require('fs');
+ fs.writeFileSync(`${process.env.GITHUB_WORKSPACE}/regression_summary.zip`, Buffer.from(download.data));
+
+ - name: 'Unzip artifact'
+ run: unzip regression_summary.zip
+
+ - name: 'Get pull request number'
+ run: |
+ echo "PR_NUMBER=$( head -n 1 summary.txt )" >> $GITHUB_ENV
+ # remove the first line from the file
+ sed -i '1d' summary.txt
+
+ - name: Write summary to pull request as a comment
+ uses: thollander/actions-comment-pull-request@v2
+ with:
+ filePath: summary.txt
+ pr_number: ${{ env.PR_NUMBER }}
+
+ - name: Report the github.event.workflow_run as json
+ if: ${{ failure() }}
+ run: echo $JSON
+ env:
+ JSON: ${{ toJson(github.event.workflow_run) }}
diff --git a/.github/workflows/conda_build.yml b/.github/workflows/conda_build.yml
index 2209ade186..a72727bda0 100644
--- a/.github/workflows/conda_build.yml
+++ b/.github/workflows/conda_build.yml
@@ -1,49 +1,64 @@
name: Conda Build
+concurrency:
+ group: ${{ github.workflow }}-${{ github.ref }}
+ cancel-in-progress: true
+
on:
+ pull_request:
+ workflow_dispatch:
push:
branches:
- stable
jobs:
- build-linux:
+ build:
+ strategy:
+ fail-fast: false
+ matrix:
+ python-version: ["3.7", "3.8", "3.9", "3.10", "3.11", "3.12"]
runs-on: ubuntu-latest
+ name: Build Python ${{ matrix.python-version }}
defaults:
run:
shell: bash -l {0}
steps:
- - uses: actions/checkout@v2
- - uses: conda-incubator/setup-miniconda@v2
- - name: Conda info
- run: |
- conda info
- conda list
- - name: Build Binary
- env:
- CONDA_TOKEN: ${{ secrets.ANACONDA_TOKEN }}
+ - uses: actions/checkout@v4
+
+ - name: Setup Miniforge
+ uses: conda-incubator/setup-miniconda@v3
+ with:
+ miniforge-variant: Miniforge3
+ miniforge-version: latest
+ auto-update-conda: true
+ show-channel-urls: true
+ conda-remove-defaults: true
+ auto-activate-base: true
+ activate-environment: ""
+
+ - name: Install Build Tools
+ run: conda install python anaconda-client conda-build
+
+ - name: Configure Auto-Upload
+ if: github.ref == 'refs/heads/stable'
run: |
- conda install -y conda-build
- conda install -y anaconda-client
- conda config --add channels rmg
conda config --set anaconda_upload yes
- conda build --token $CONDA_TOKEN --user rmg .conda
- build-osx:
- runs-on: macos-latest
- defaults:
- run:
- shell: bash -l {0}
- steps:
- - uses: actions/checkout@v2
- - uses: conda-incubator/setup-miniconda@v2
- - name: Conda info
- run: |
- conda info
- conda list
+
- name: Build Binary
- env:
- CONDA_TOKEN: ${{ secrets.ANACONDA_TOKEN }}
run: |
- conda install -y conda-build
- conda install -y anaconda-client
+ # set a default value to the conda_token if needed (like from forks)
+ : "${CONDA_TOKEN:=${{ secrets.ANACONDA_TOKEN }}}"
+ : "${CONDA_TOKEN:=default_value}"
+ echo "CONDA_TOKEN=$CONDA_TOKEN" >> $GITHUB_ENV
conda config --add channels rmg
- conda config --set anaconda_upload yes
- conda build --token $CONDA_TOKEN --user rmg .conda
\ No newline at end of file
+ conda config --add channels conda-forge
+ CONDA_PY=${{ matrix.python-version }} conda build --token $CONDA_TOKEN --user rmg .
+
+ result:
+ if: ${{ always() }}
+ runs-on: ubuntu-latest
+ name: Final Results
+ needs: [build]
+ steps:
+ - run: exit 1
+ # see https://github.com/orgs/community/discussions/26822?sort=new#discussioncomment-8285141
+ if: ${{ contains(needs.*.result, 'failure') || contains(needs.*.result, 'cancelled') || contains(needs.*.result, 'skipped') }}
diff --git a/.travis.yml b/.travis.yml
deleted file mode 100644
index 73857615fe..0000000000
--- a/.travis.yml
+++ /dev/null
@@ -1,46 +0,0 @@
-language: c
-sudo: false
-
-env:
- global:
- - secure: fd2HDrPvxMLHOXar7HyUZh0v+C5WkCfzhRzlBn+aePayrQn5FFrT68ENyr1v4sIpKESxYUOAwqtpDPUhF3M596GgGeU5yQc4q+sZmfwbVrjOvKCYuA5037vHmkWP1+mxQtRJMz/DC6vAoyasZkN5WD2n6WYIGupu/FxIJzYyzMM=
- - secure: N/LNeY6kM4g2TOWiwuZhevrFOVSSDXj42hOWmbWVfwjLxVTMpFO29os3TiXxod8q6ezpDkXi5yVcGGtKLQZr6CgoiGW8zS+UKsUntKH4HI4dZdK+hKAKwaWU641aDNIq/XqSzNJ8v7ZmLLo3sk878aTHODPRPBfb7Q9wk2l3sDs=
- - secure: jSRuOGP7vghJet6oelSprSLGBd/eYuUaU3UM+QnZW0GhETWyXxjg/17hpl2R2NzVLhVz2m0KRaoT9JmG+EyJ9NW47JwTaKL+CNtxg2gPTM3/6iVNdVrXM1vOTvaJhtZ/C2SbLDg/+JPLLUMfT9/9oXkiz+enh7VzZuZDywgoTsw=
- - secure: Y4tbLIssPDkRQZp2lLUtou/YZr3APmhfD3o3tUcv1mqveeg6NBYZ8o6bLSULO3wdm88s1sug23VbP+Gt74XN4Ylbt4GjhKkOxvd+Vut7dR0o0cxsH372AWHYPicCOkuYAfeDK5cqxeXkGibHW1eBdduAAT82wcW5NcD9USyv9ig=
-
-stages:
- - name: deploy
- if: branch = stable AND type = push
-
-before_install:
- - cd ..
- # Install miniconda
- - if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then wget http://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh -O miniconda.sh; fi
- - if [[ "$TRAVIS_OS_NAME" == "osx" ]]; then wget http://repo.continuum.io/miniconda/Miniconda3-latest-MacOSX-x86_64.sh -O miniconda.sh; fi
- - bash miniconda.sh -b -p $HOME/miniconda
- - export PATH=$HOME/miniconda/bin:$PATH
- # Update conda
- - conda update --yes conda
- - conda info -a
-
-
-jobs:
- include:
- - stage: deploy
- install:
- # Setup conda build
- - conda install -y conda-build
- - conda install -y anaconda-client
- - conda config --add channels rmg
- - conda config --set anaconda_upload yes
- script:
- - conda build --token $CONDA_TOKEN --user rmg RMG-database/.conda
- - os: osx
- install:
- # Setup conda build
- - conda install -y conda-build
- - conda install -y anaconda-client
- - conda config --add channels rmg
- - conda config --set anaconda_upload yes
- script:
- - conda build --token $CONDA_TOKEN --user rmg RMG-database/.conda
diff --git a/README.rst b/README.rst
index 01cfc58026..a0d345e24c 100644
--- a/README.rst
+++ b/README.rst
@@ -9,7 +9,4 @@ This repository contains the database of chemical information used by Reaction
Mechanism Generator (RMG) to determine the chemical parameters needed by its
generated chemistry models.
-
-.. image:: https://badges.gitter.im/ReactionMechanismGenerator/RMG-database.svg
- :alt: Join the chat at https://gitter.im/ReactionMechanismGenerator/RMG-database
- :target: https://gitter.im/ReactionMechanismGenerator/RMG-database?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge
\ No newline at end of file
+See the `RMG-Py repository for links to our documentation `_.
diff --git a/families/images/Diels_alder_addition_Aromatic.png b/families/images/Diels_alder_addition_Aromatic.png
new file mode 100644
index 0000000000..ee90c3bcfe
Binary files /dev/null and b/families/images/Diels_alder_addition_Aromatic.png differ
diff --git a/families/images/Surface_Abstraction_Beta_vdW.png b/families/images/Surface_Abstraction_Beta_vdW.png
new file mode 100644
index 0000000000..cc7e65d1f1
Binary files /dev/null and b/families/images/Surface_Abstraction_Beta_vdW.png differ
diff --git a/families/images/Surface_Addition_Single_vdW.png b/families/images/Surface_Addition_Single_vdW.png
deleted file mode 100644
index 51a5c6c371..0000000000
Binary files a/families/images/Surface_Addition_Single_vdW.png and /dev/null differ
diff --git a/families/images/Surface_Adsorption_Abstraction_vdW.png b/families/images/Surface_Adsorption_Abstraction_vdW.png
deleted file mode 100644
index 7c07e1c060..0000000000
Binary files a/families/images/Surface_Adsorption_Abstraction_vdW.png and /dev/null differ
diff --git a/families/images/Surface_Association_Beta.png b/families/images/Surface_Association_Beta.png
new file mode 100644
index 0000000000..bf5dc01100
Binary files /dev/null and b/families/images/Surface_Association_Beta.png differ
diff --git a/families/images/Surface_Bidentate_Dissociation.png b/families/images/Surface_Bidentate_Dissociation.png
index b506fe0406..36330383f6 100644
Binary files a/families/images/Surface_Bidentate_Dissociation.png and b/families/images/Surface_Bidentate_Dissociation.png differ
diff --git a/families/images/Surface_Dissociation_Beta_vdW.png b/families/images/Surface_Dissociation_Beta_vdW.png
new file mode 100644
index 0000000000..002f1ab50f
Binary files /dev/null and b/families/images/Surface_Dissociation_Beta_vdW.png differ
diff --git a/families/images/Surface_Dissociation_Double.png b/families/images/Surface_Dissociation_Double.png
new file mode 100644
index 0000000000..dba0cf8e92
Binary files /dev/null and b/families/images/Surface_Dissociation_Double.png differ
diff --git a/families/images/Surface_Dissociation_to_Bidentate.png b/families/images/Surface_Dissociation_to_Bidentate.png
new file mode 100644
index 0000000000..76d6fd0cf3
Binary files /dev/null and b/families/images/Surface_Dissociation_to_Bidentate.png differ
diff --git a/families/images/Surface_Monodentate_to_Bidentate.png b/families/images/Surface_Monodentate_to_Bidentate.png
new file mode 100644
index 0000000000..ac7c30a638
Binary files /dev/null and b/families/images/Surface_Monodentate_to_Bidentate.png differ
diff --git a/families/images/Surface_vdW_to_Bidentate.png b/families/images/Surface_vdW_to_Bidentate.png
new file mode 100644
index 0000000000..fbbb8fee72
Binary files /dev/null and b/families/images/Surface_vdW_to_Bidentate.png differ
diff --git a/families/rmg_reaction_families.pdf b/families/rmg_reaction_families.pdf
index 397d478d4e..6ee7602595 100644
Binary files a/families/rmg_reaction_families.pdf and b/families/rmg_reaction_families.pdf differ
diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py
index ba5bae8feb..689bf90a42 100644
--- a/input/forbiddenStructures.py
+++ b/input/forbiddenStructures.py
@@ -24,13 +24,13 @@
entry(
label = "Od_rad",
- group =
+ group =
"""
1 O u1 {2,D}
2 R ux {1,D}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
@@ -38,14 +38,14 @@
entry(
label = "N_birad_triplet_2singleBonds",
- group =
+ group =
"""
1 N u2 p0 {2,S} {3,S}
2 R ux {1,S}
3 R ux {1,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
@@ -58,9 +58,44 @@
1 C u4 p0
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
+u"""
+
+""",
+)
+
+entry(
+ label = "NNOH",
+ molecule =
+"""
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 N u0 p1 c0 {1,S} {3,D}
+3 N u1 p1 c0 {2,D}
+4 H u0 p0 c0 {1,S}
+""",
+ shortDesc = u"""""",
+ longDesc =
u"""
+See https://doi.org/10.1002/cphc.202200373 for a discussion of the NNOH radical.
+""",
+)
+entry(
+ label = "NNOOH",
+ molecule =
+"""
+multiplicity 2
+1 N u1 p1 c0 {2,D}
+2 N u0 p1 c0 {1,D} {3,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 O u0 p2 c0 {3,S} {5,S}
+5 H u0 p0 c0 {4,S}
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+See https://doi.org/10.1002/cphc.202200373 for a discussion of the NNOOH radical.
""",
)
@@ -94,14 +129,14 @@
entry(
label = "O3",
- group =
+ group =
"""
1 O u[0,1] {2,S}
2 O u0 {1,S} {3,S}
3 O u[0,1] {2,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
@@ -109,7 +144,7 @@
entry(
label = "O4..",
- group =
+ group =
"""
1 O u1 {2,S}
2 O u0 {1,S} {3,S}
@@ -117,7 +152,7 @@
4 O u1 {3,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
@@ -125,7 +160,7 @@
entry(
label = "cyclic-C3O",
- group =
+ group =
"""
1 C u0 {2,D} {3,S} {4,S}
2 O u0 {1,D}
@@ -133,7 +168,7 @@
4 C u0 {1,S} {3,T}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
@@ -154,6 +189,23 @@
""",
)
+
+entry(
+ label = "LiCONSFCl",
+ group =
+"""
+1 Li u0 p0 c0 {2,S}
+2 C ux px c0 {3,[S,D,T]} {1,S}
+3 [O,N,S,F,Cl] ux px c0 {2,[S,D,T]}
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+In these species the other atom tends to take most of the charge from the Li
+so it isn't really bonded to C
+""",
+)
+
entry(
label = "CO_birad",
species =
@@ -457,6 +509,20 @@
""",
)
+entry(
+ label = "LiX",
+ species =
+"""
+1 Li u0 p0 c0 {2,S}
+2 X u0 p0 c0 {1,S}
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+Don't allow Li to plate
+""",
+)
+
entry(
label = "CO2X2",
species =
@@ -492,7 +558,6 @@
""",
)
-
entry(
label = "O2X2",
species =
diff --git a/input/kinetics/families/1,2_Elimination_LiR/groups.py b/input/kinetics/families/1,2_Elimination_LiR/groups.py
new file mode 100644
index 0000000000..666de1b53d
--- /dev/null
+++ b/input/kinetics/families/1,2_Elimination_LiR/groups.py
@@ -0,0 +1,308 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "1,2_Elimination_LiR/groups"
+shortDesc = ""
+longDesc = """
+If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family.
+"""
+
+template(reactants=["Root"], products=["YJ", "R2"], ownReverse=False)
+
+reverse = "1,2_Elimination_LiR_reverse"
+reversible = True
+
+reactantNum = 1
+
+productNum = 2
+
+autoGenerated = True
+
+recipe(actions=[
+ ['BREAK_BOND', '*1', 1, '*4'],
+ ['BREAK_BOND', '*2', 1, '*3'],
+ ['FORM_BOND', '*3', 1, '*4'],
+ ['CHANGE_BOND', '*1', 1, '*2'],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 R!H u[0,1] {2,[S,D,B]} {4,S}
+2 *2 R!H u[0,1] {1,[S,D,B]} {3,S}
+3 *3 R u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_Ext-3R-R",
+ group =
+"""
+1 *1 O u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u[0,1] {1,[S,D,B]} {3,S}
+3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]}
+4 *4 Li u0 {1,S}
+5 R!H ux {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_Ext-3R-R_5R!H->C",
+ group =
+"""
+1 *1 O u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u[0,1] {1,[S,D,B]} {3,S}
+3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]}
+4 *4 Li u0 {1,S}
+5 C ux {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_Ext-3R-R_5R!H->C_Ext-5C-R",
+ group =
+"""
+1 *1 O u0 r0 {2,S} {4,S}
+2 *2 C u[0,1] r0 {1,S} {3,S}
+3 *3 O u0 r0 {2,S} {5,[S,D,T,B,Q]}
+4 *4 Li u0 r0 {1,S}
+5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]}
+6 R!H ux {5,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_Ext-3R-R_5R!H->C_2R!H-u0",
+ group =
+"""
+1 *1 O u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u0 {1,[S,D,B]} {3,S}
+3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]}
+4 *4 Li u0 {1,S}
+5 C ux {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "Root_Ext-3R-R_5R!H->C_N-2R!H-u0",
+ group =
+"""
+1 *1 O u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u1 {1,[S,D,B]} {3,S}
+3 *3 O u[0,1] {2,S} {5,[S,D,T,B,Q]}
+4 *4 Li u0 {1,S}
+5 C ux {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "Root_Ext-3R-R_N-5R!H->C",
+ group =
+"""
+1 *1 O u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u[0,1] {1,[S,D,B]} {3,S}
+3 *3 O u[0,1] {2,S} {5,S}
+4 *4 Li u0 {1,S}
+5 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {3,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 7,
+ label = "Root_3R->F",
+ group =
+"""
+1 *1 R!H u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u[0,1] {1,[S,D,B]} {3,S}
+3 *3 F u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 8,
+ label = "Root_N-3R->F",
+ group =
+"""
+1 *1 R!H u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u[0,1] {1,[S,D,B]} {3,S}
+3 *3 [Cl,O,H] u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 9,
+ label = "Root_N-3R->F_3ClHO->Cl",
+ group =
+"""
+1 *1 R!H u0 r0 {2,S} {4,S}
+2 *2 C u[0,1] r0 {1,S} {3,S}
+3 *3 Cl u0 r0 {2,S}
+4 *4 Li u0 r0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 10,
+ label = "Root_N-3R->F_N-3ClHO->Cl",
+ group =
+"""
+1 *1 R!H u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u[0,1] {1,[S,D,B]} {3,S}
+3 *3 [O,H] u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 11,
+ label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0",
+ group =
+"""
+1 *1 R!H u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u0 {1,[S,D,B]} {3,S}
+3 *3 [O,H] u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 12,
+ label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C",
+ group =
+"""
+1 *1 C u0 r0 {2,S} {4,S}
+2 *2 C u0 r0 {1,S} {3,S}
+3 *3 [O,H] u0 r0 {2,S}
+4 *4 Li u0 r0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 13,
+ label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C",
+ group =
+"""
+1 *1 [O,N] u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u0 {1,[S,D,B]} {3,S}
+3 *3 [O,H] u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 14,
+ label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O",
+ group =
+"""
+1 *1 O u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u0 {1,[S,D,B]} {3,S}
+3 *3 [O,H] u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 15,
+ label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O",
+ group =
+"""
+1 *1 N u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u0 {1,[S,D,B]} {3,S}
+3 *3 [O,H] u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 16,
+ label = "Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0",
+ group =
+"""
+1 *1 R!H u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u1 {1,[S,D,B]} {3,S}
+3 *3 [O,H] u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_Ext-3R-R
+ L3: Root_Ext-3R-R_5R!H->C
+ L4: Root_Ext-3R-R_5R!H->C_Ext-5C-R
+ L4: Root_Ext-3R-R_5R!H->C_2R!H-u0
+ L4: Root_Ext-3R-R_5R!H->C_N-2R!H-u0
+ L3: Root_Ext-3R-R_N-5R!H->C
+ L2: Root_3R->F
+ L2: Root_N-3R->F
+ L3: Root_N-3R->F_3ClHO->Cl
+ L3: Root_N-3R->F_N-3ClHO->Cl
+ L4: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0
+ L5: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C
+ L5: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C
+ L6: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O
+ L6: Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O
+ L4: Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0
+"""
+)
+
+forbidden(
+ label = "carbontoss1",
+ group =
+"""
+1 *1 C u[0,1] {2,[S,D,B]} {4,S}
+2 *2 R!H u[0,1] {1,[S,D,B]} {3,S}
+3 *3 R!H u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+
+""",
+)
+
+forbidden(
+ label = "carbontoss2",
+ group =
+"""
+1 *1 R!H u[0,1] {2,[S,D,B]} {4,S}
+2 *2 R!H u[0,1] {1,[S,D,B]} {3,S}
+3 *3 C u[0,1] {2,S}
+4 *4 Li u0 {1,S}
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+
+""",
+)
\ No newline at end of file
diff --git a/input/kinetics/families/1,2_Elimination_LiR/rules.py b/input/kinetics/families/1,2_Elimination_LiR/rules.py
new file mode 100644
index 0000000000..3d97c0bd1c
--- /dev/null
+++ b/input/kinetics/families/1,2_Elimination_LiR/rules.py
@@ -0,0 +1,263 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "1,2_Elimination_LiR/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = Arrhenius(A=(1.03918e+13,'s^-1'), n=0.266823, Ea=(48.3171,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=1.169679482110385e-15, var=39.92165140788381, Tref=1000.0, N=10, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 10 training reactions at node Root
+ Total Standard Deviation in ln(k): 12.666634483937468"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 10 training reactions at node Root
+Total Standard Deviation in ln(k): 12.666634483937468""",
+ longDesc =
+"""
+BM rule fitted to 10 training reactions at node Root
+Total Standard Deviation in ln(k): 12.666634483937468
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_Ext-3R-R",
+ kinetics = Arrhenius(A=(1.6261e+14,'s^-1'), n=0.234207, Ea=(97.5599,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=1.3496301716658287e-15, var=117.48228499542802, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-3R-R',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-3R-R
+ Total Standard Deviation in ln(k): 21.72917220914441"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-3R-R
+Total Standard Deviation in ln(k): 21.72917220914441""",
+ longDesc =
+"""
+BM rule fitted to 4 training reactions at node Root_Ext-3R-R
+Total Standard Deviation in ln(k): 21.72917220914441
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_3R->F",
+ kinetics = Arrhenius(A=(2.47928e+13,'s^-1'), n=0.0523532, Ea=(1.77399,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R->F',), comment="""BM rule fitted to 1 training reactions at node Root_3R->F
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_3R->F
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_3R->F
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_N-3R->F",
+ kinetics = ArrheniusBM(A=(9.15357e+73,'s^-1'), n=-18.0653, w0=(694200,'J/mol'), E0=(88944.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23368013843917557, var=24.196303894894704, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-3R->F',), comment="""BM rule fitted to 5 training reactions at node Root_N-3R->F
+ Total Standard Deviation in ln(k): 10.448375480286963"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 5 training reactions at node Root_N-3R->F
+Total Standard Deviation in ln(k): 10.448375480286963""",
+ longDesc =
+"""
+BM rule fitted to 5 training reactions at node Root_N-3R->F
+Total Standard Deviation in ln(k): 10.448375480286963
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_Ext-3R-R_5R!H->C",
+ kinetics = ArrheniusBM(A=(1.64384e+31,'s^-1'), n=-4.72524, w0=(741100,'J/mol'), E0=(9911.42,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2101947124094859, var=22.757813031131217, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C
+ Total Standard Deviation in ln(k): 10.091746105650293"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C
+Total Standard Deviation in ln(k): 10.091746105650293""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C
+Total Standard Deviation in ln(k): 10.091746105650293
+""",
+)
+
+entry(
+ index = 6,
+ label = "Root_Ext-3R-R_N-5R!H->C",
+ kinetics = ArrheniusBM(A=(8.9357e+12,'s^-1'), n=-0.0182849, w0=(741100,'J/mol'), E0=(44201.3,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_N-5R!H->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_N-5R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-3R-R_N-5R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 7,
+ label = "Root_N-3R->F_3ClHO->Cl",
+ kinetics = Arrhenius(A=(1.03509e+13,'s^-1'), n=-0.00858289, Ea=(0.072948,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_3ClHO->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_3ClHO->Cl
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_3ClHO->Cl
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-3R->F_3ClHO->Cl
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 8,
+ label = "Root_N-3R->F_N-3ClHO->Cl",
+ kinetics = ArrheniusBM(A=(1.29924e+76,'s^-1'), n=-18.6883, w0=(670425,'J/mol'), E0=(91614.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1798781997982985, var=29.964308720037355, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R->F_N-3ClHO->Cl
+ Total Standard Deviation in ln(k): 11.42580783512062"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R->F_N-3ClHO->Cl
+Total Standard Deviation in ln(k): 11.42580783512062""",
+ longDesc =
+"""
+BM rule fitted to 4 training reactions at node Root_N-3R->F_N-3ClHO->Cl
+Total Standard Deviation in ln(k): 11.42580783512062
+""",
+)
+
+entry(
+ index = 9,
+ label = "Root_Ext-3R-R_5R!H->C_Ext-5C-R",
+ kinetics = ArrheniusBM(A=(6.8039e+12,'s^-1'), n=0.472198, w0=(741100,'J/mol'), E0=(24627.2,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_Ext-5C-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_Ext-5C-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_Ext-5C-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 10,
+ label = "Root_Ext-3R-R_5R!H->C_2R!H-u0",
+ kinetics = ArrheniusBM(A=(1.20441e+16,'s^-1'), n=0.126298, w0=(741100,'J/mol'), E0=(26896.2,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C_2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_2R!H-u0
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_2R!H-u0
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_2R!H-u0
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 11,
+ label = "Root_Ext-3R-R_5R!H->C_N-2R!H-u0",
+ kinetics = ArrheniusBM(A=(9.54823e+14,'s^-1'), n=0.356617, w0=(741100,'J/mol'), E0=(23860.3,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C_N-2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_N-2R!H-u0
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_N-2R!H-u0
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-3R-R_5R!H->C_N-2R!H-u0
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 12,
+ label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0",
+ kinetics = ArrheniusBM(A=(5.35515e+82,'s^-1'), n=-20.7752, w0=(646867,'J/mol'), E0=(94952.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=6.2408646361924225, var=15.321571089508458, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0
+ Total Standard Deviation in ln(k): 23.527654521747877"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0
+Total Standard Deviation in ln(k): 23.527654521747877""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0
+Total Standard Deviation in ln(k): 23.527654521747877
+""",
+)
+
+entry(
+ index = 13,
+ label = "Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0",
+ kinetics = ArrheniusBM(A=(8.59528e+12,'s^-1'), n=0.518458, w0=(741100,'J/mol'), E0=(19375.8,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_N-2R!H-u0
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 14,
+ label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C",
+ kinetics = Arrhenius(A=(2.73627e+11,'s^-1'), n=0.349755, Ea=(9.42179,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_1R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 15,
+ label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C",
+ kinetics = ArrheniusBM(A=(3.89714e+88,'s^-1'), n=-22.5246, w0=(688150,'J/mol'), E0=(100610,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-7.291464897902951, var=118.70114603009215, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C
+ Total Standard Deviation in ln(k): 40.16186336585088"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C
+Total Standard Deviation in ln(k): 40.16186336585088""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C
+Total Standard Deviation in ln(k): 40.16186336585088
+""",
+)
+
+entry(
+ index = 16,
+ label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O",
+ kinetics = Arrhenius(A=(8.67089e+11,'s^-1'), n=0.423598, Ea=(30.5741,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_1NO->O
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 17,
+ label = "Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O",
+ kinetics = Arrhenius(A=(4.01353e+10,'s^-1'), n=0.395823, Ea=(4.40595,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-3R->F_N-3ClHO->Cl_2R!H-u0_N-1R!H->C_N-1NO->O
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
diff --git a/input/kinetics/families/1,2_Elimination_LiR/training/dictionary.txt b/input/kinetics/families/1,2_Elimination_LiR/training/dictionary.txt
new file mode 100644
index 0000000000..7e2636ee93
--- /dev/null
+++ b/input/kinetics/families/1,2_Elimination_LiR/training/dictionary.txt
@@ -0,0 +1,172 @@
+CH2LiO2
+multiplicity 2
+1 *3 O u0 p2 c0 {3,S} {6,S}
+2 *1 O u0 p2 c0 {3,S} {4,S}
+3 *2 C u1 p0 c0 {1,S} {2,S} {5,S}
+4 *4 Li u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+
+CHO
+multiplicity 2
+1 *1 O u0 p2 c0 {2,D}
+2 *2 C u1 p0 c0 {1,D} {3,S}
+3 H u0 p0 c0 {2,S}
+
+HLiO
+1 *3 O u0 p2 c0 {2,S} {3,S}
+2 *4 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+C3H4LiO3
+multiplicity 2
+1 *3 O u0 p2 c0 {4,S} {6,S}
+2 *1 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 *4 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+CO2
+1 *1 O u0 p2 c0 {3,D}
+2 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,D} {2,D}
+
+C2H4LiO
+multiplicity 2
+1 *3 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u1 p0 c0 {2,S} {7,S} {8,S}
+4 *4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+C2H3LiO3
+1 *3 O u0 p2 c0 {4,S} {5,S}
+2 *1 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {5,D}
+4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+5 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+6 *4 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+
+CH3LiO
+1 *3 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 *4 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+CH3LiO2
+1 *1 O u0 p2 c0 {3,S} {4,S}
+2 *3 O u0 p2 c0 {3,S} {7,S}
+3 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+4 *4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {2,S}
+
+CH2O
+1 *1 O u0 p2 c0 {2,D}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+CH2FLiO
+1 *3 F u0 p3 c0 {3,S}
+2 *1 O u0 p2 c0 {3,S} {4,S}
+3 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+4 *4 Li u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+
+FLi
+1 *3 F u0 p3 c0 {2,S}
+2 *4 Li u0 p0 c0 {1,S}
+
+CH2ClLiO
+1 *3 Cl u0 p3 c0 {3,S}
+2 *1 O u0 p2 c0 {3,S} {4,S}
+3 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+4 *4 Li u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+
+ClLi
+1 *3 Cl u0 p3 c0 {2,S}
+2 *4 Li u0 p0 c0 {1,S}
+
+Li2O
+1 *3 O u0 p2 c0 {2,S} {3,S}
+2 Li u0 p0 c0 {1,S}
+3 *4 Li u0 p0 c0 {1,S}
+
+CH2Li2O2
+1 *1 O u0 p2 c0 {3,S} {5,S}
+2 *3 O u0 p2 c0 {3,S} {4,S}
+3 *2 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+4 Li u0 p0 c0 {2,S}
+5 *4 Li u0 p0 c0 {1,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+C2H5Li
+1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 *4 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 *3 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+
+C2H4
+1 *2 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 *1 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+HLi
+1 *4 Li u0 p0 c0 {2,S}
+2 *3 H u0 p0 c0 {1,S}
+
+CH4LiN
+1 *1 N u0 p1 c0 {2,S} {3,S} {7,S}
+2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 *4 Li u0 p0 c0 {1,S}
+4 *3 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {1,S}
+
+CH3N
+1 *1 N u0 p1 c0 {2,D} {5,S}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {1,S}
+
+C2H4LiO2
+multiplicity 2
+1 *3 O u0 p2 c0 {3,S} {4,S}
+2 *1 O u0 p2 c0 {4,S} {5,S}
+3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+4 *2 C u1 p0 c0 {1,S} {2,S} {9,S}
+5 *4 Li u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+
diff --git a/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py b/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py
new file mode 100644
index 0000000000..7fa69265be
--- /dev/null
+++ b/input/kinetics/families/1,2_Elimination_LiR/training/reactions.py
@@ -0,0 +1,392 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "1,2_Elimination_LiR"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 0,
+ label = "CH2LiO2 <=> CHO + HLiO",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(8.59528e+12,'s^-1'), n=0.518458, Ea=(46.6821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7137053723954238,B=2.3116450623393274,E=-0.028001584137479975,L=6.399784910596449,A=1.0368467911904864,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O[CH]O <=> O=[CH] + [Li]O
+TS method summary for TS3 in [Li]O[CH]O <=> O=[CH] + [Li]O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.87424500 0.73974100 0.09129300
+O 1.75669700 -0.86642000 0.56373200
+C 2.58297500 -1.53104300 1.11098800
+O 4.34504900 0.32811600 0.72907500
+H 3.18306800 -1.22575300 1.99446700
+H 5.29067900 0.34100400 0.85554700
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1999.2439277651972 J/mol
+""",
+)
+
+entry(
+ index = 1,
+ label = "C3H4LiO3 <=> CO2 + C2H4LiO",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(6.8039e+12,'s^-1'), n=0.472198, Ea=(80.6393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.697605152955986,B=2.4862812293190593,E=-4.1974148204255775,L=2.872587466227873,A=0.9296666032597313,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O
+TS method summary for TS5 in [Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.96701700 -1.13824900 -0.15895200
+O -2.46633000 -0.36661300 0.95261900
+C -2.69790600 0.67181500 1.43609500
+O -2.94565100 1.68669600 1.92040500
+O 0.40069800 -0.49898400 -0.72233300
+C 1.57073700 0.05670900 -1.18237000
+C 2.36317900 0.78094900 -0.14406400
+H 3.22407400 1.38251500 -0.42071200
+H 1.38606500 0.76055700 -2.02340400
+H 2.23211500 -0.72124600 -1.63365600
+H 2.17387800 0.59315200 0.90679500
+
+1D rotors:
+* Invalidated! pivots: [5, 6], dihedral: [1, 5, 6, 7], invalidation reason: Could not read energies
+pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 6, max scan energy: 2.96 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2756.9521557186627 J/mol
+""",
+)
+
+entry(
+ index = 2,
+ label = "C2H3LiO3 <=> CO2 + CH3LiO",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.20441e+16,'s^-1'), n=0.126298, Ea=(88.7875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC(=O)OC <=> [Li]OC + O=C=O
+TS method summary for TS6 in [Li]OC(=O)OC <=> [Li]OC + O=C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 5.04185400 -0.21852400 -0.03835700
+O 3.25247800 -1.11583300 -0.33860900
+C 2.36548400 -0.96686600 -1.08434100
+O 1.48076300 -0.83623400 -1.81011400
+O 5.78339200 1.00550600 -0.77059600
+C 6.45425100 2.04955800 -1.36939800
+H 6.65054600 1.86707100 -2.44274400
+H 7.43841500 2.24421200 -0.90374600
+H 5.89254200 3.00108300 -1.31473500
+
+1D rotors:
+pivots: [5, 6], dihedral: [1, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 3,
+ label = "CH3LiO2 <=> CH2O + HLiO",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(8.67089e+11,'s^-1'), n=0.423598, Ea=(30.5741,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.3926746359480871,B=2.430874130082185,E=1.0969664301003625,L=5.26139300991494,A=1.5271891998852951,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OCO <=> [Li]O + C=O
+TS method summary for TS1 in [Li]OCO <=> [Li]O + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.78877200 1.23956200 0.07241700
+O 1.16034300 1.22721100 0.06023400
+C 1.39171400 0.02905600 0.10137600
+O -1.23386700 -0.34577400 -0.14916500
+H 2.09301700 -0.42740500 -0.61722300
+H 0.93534900 -0.62824800 0.84977000
+H -1.80092200 -1.09439000 -0.31740600
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2852.7605391591824 J/mol
+""",
+)
+
+entry(
+ index = 4,
+ label = "CH2FLiO <=> CH2O + FLi",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.47928e+13,'s^-1'), n=0.0523532, Ea=(1.77399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.2544775378071295,B=3.8435703486608483,E=0.6208281974105191,L=9.542895814948176,A=0.874941113523824,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OCF <=> [Li]F + C=O
+TS method summary for TS8 in [Li]OCF <=> [Li]F + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.73637500 -1.17722200 0.05547000
+O -1.11732500 -0.58062100 -0.02059700
+C -0.94937700 0.62629300 0.04611900
+F 1.57678000 0.22561600 -0.04626600
+H -0.44153100 1.10232800 0.89325700
+H -1.33358500 1.29011400 -0.74570300
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2167.4878926153538 J/mol
+""",
+)
+
+entry(
+ index = 5,
+ label = "CH2ClLiO <=> CH2O + ClLi",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.03509e+13,'s^-1'), n=-0.00858289, Ea=(0.072948,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.49973283735009,B=-1.363801515776159,E=11.671483182052631,L=9.85481016575309,A=1.7632374622781073,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OCCl <=> [Li]Cl + C=O
+TS method summary for TS9 in [Li]OCCl <=> [Li]Cl + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.00585826 -1.37546289 0.07580004
+O -1.70390800 -0.51267720 -0.03767821
+C -1.46459925 0.68381718 0.02582362
+Cl 1.51931730 0.06620772 0.01568653
+H -1.66736974 1.34639439 -0.82976904
+H -1.07809033 1.15217907 0.94055248
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 3473.2666466033193 J/mol
+""",
+)
+
+entry(
+ index = 6,
+ label = "Li2O + CH2O <=> CH2Li2O2",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(60668.5,'cm^3/(mol*s)'), n=2.48558, Ea=(-44.9325,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-6.237601960913579,B=9.474105452618263,E=1.6329134231750524,L=15.17499274807221,A=3.5783211118513525,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O[Li] + O=C <=> [Li]OCO[Li]
+TS method summary for TS7 in [Li]O[Li] + O=C <=> [Li]OCO[Li]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 2, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 5.26122200 -2.16488900 -1.43635000
+O 4.16581000 -1.00650700 -0.36650500
+C 3.47523600 -0.27668500 0.30751600
+O 6.20422100 -3.16227700 -2.35757800
+Li 7.12770800 -4.13885600 -3.25991800
+H 3.91701800 0.40191100 1.05639300
+H 2.37777900 -0.26233900 0.19860600
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 6992.493889350707 J/mol
+""",
+)
+
+entry(
+ index = 7,
+ label = "C2H5Li <=> C2H4 + HLi",
+ degeneracy = 3.0,
+ kinetics = Arrhenius(A=(8.20882e+11,'s^-1'), n=0.349755, Ea=(9.42179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7309852404322288,B=2.3232904077453425,E=0.8831500260776306,L=9.72969334125182,A=0.8794516433866466,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]CC <=> C=C + [Li][H]
+TS method summary for TS1 in [Li]CC <=> C=C + [Li][H]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.61403700 1.76672400 -0.70523200
+C 3.74739900 0.26828100 -0.29006800
+C 3.52138200 0.70505900 1.17932700
+H 4.80154100 0.39826200 -0.56515800
+H 3.51666300 -0.79317000 -0.40677400
+H 3.24455300 1.78628400 1.30105800
+H 4.38360300 0.59677300 1.85446400
+H 2.69158000 0.15525900 1.63951800
+
+1D rotors:
+* Invalidated! pivots: [1, 2], dihedral: [4, 1, 2, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2061.526158269488 J/mol
+""",
+)
+
+entry(
+ index = 8,
+ label = "CH4LiN <=> CH3N + HLi",
+ degeneracy = 3.0,
+ kinetics = Arrhenius(A=(1.20406e+11,'s^-1'), n=0.395823, Ea=(4.40595,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.708205772421329,B=2.5356143801240445,E=0.23679859997568953,L=9.472880397262012,A=1.0783864304846873,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]NC <=> N=C + [Li][H]
+TS method summary for TS3 in [Li]NC <=> N=C + [Li][H]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.98746585 -0.52738947 -0.00361624
+N 0.45147254 0.30262629 0.00522525
+C -0.92611851 -0.15975163 0.00259877
+H 0.43824316 1.31338637 0.01447592
+H -1.17387633 -0.78335004 0.87699274
+H -1.17511304 -0.76926072 -0.88130944
+H -1.65482009 0.66025357 0.00967177
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2139.3398223085746 J/mol
+""",
+)
+
+entry(
+ index = 9,
+ label = "C2H4LiO2 <=> CHO + CH3LiO",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(9.54823e+14,'s^-1'), n=0.356617, Ea=(65.3953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O[CH]OC <=> O=[CH] + [Li]OC
+TS method summary for TS4 in [Li]O[CH]OC <=> O=[CH] + [Li]OC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 3.11938200 0.00580200 2.75259500
+O 1.62524600 -0.33884700 1.46544000
+C 1.40627800 -0.20972400 0.31263200
+O 4.61316700 0.60600100 2.66739200
+C 5.89388500 1.11128900 2.64427900
+H 2.12421500 0.21023400 -0.43421800
+H 6.36930700 1.11127900 3.64324000
+H 5.93134700 2.15747800 2.28506200
+H 6.56678700 0.53303700 1.98263000
+
+1D rotors:
+pivots: [4, 5], dihedral: [1, 4, 5, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py
new file mode 100644
index 0000000000..c88ccae497
--- /dev/null
+++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/groups.py
@@ -0,0 +1,115 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "1,2_Intra_Elimination_LiR/groups"
+shortDesc = ""
+longDesc = """
+
+"""
+
+template(reactants=["Root"], products=["YJ"], ownReverse=False)
+
+reverse = "1,2_Intra_Elimination_LiR_reverse"
+reversible = True
+
+reactantNum = 1
+
+productNum = 1
+
+autoGenerated = True
+
+recipe(actions=[
+ ['BREAK_BOND', '*1', 1, '*4'],
+ ['BREAK_BOND', '*2', 1, '*3'],
+ ['FORM_BOND', '*3', 1, '*4'],
+ ['CHANGE_BOND', '*1', 1, '*2'],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 R!H u[0,1] {2,[S,D,B]} {4,S}
+2 *2 R!H u[0,1] r1 {1,[S,D,B]} {3,S}
+3 *3 R u[0,1] r1 {2,S}
+4 *4 Li u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R",
+ group =
+"""
+1 *1 O u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u[0,1] r1 {1,[S,D,B]} {3,S} {5,[S,D,T,B,Q]}
+3 *3 O u[0,1] r1 {2,S} {7,[S,D,T,B,Q]}
+4 *4 Li u0 {1,S}
+5 R!H ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]}
+6 C ux {5,[S,D,T,B,Q]}
+7 C ux {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R",
+ group =
+"""
+1 *1 O u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u[0,1] r1 {1,[S,D,B]} {3,S} {5,S}
+3 *3 O u[0,1] r1 {2,S} {7,S}
+4 *4 Li u0 {1,S}
+5 R!H u0 r1 {2,S} {6,[S,D,T,B,Q]}
+6 C ux r1 {5,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+7 C u0 r1 {3,S}
+8 R!H ux {6,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0",
+ group =
+"""
+1 *1 O u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u0 r1 {1,[S,D,B]} {3,S} {5,[S,D,T,B,Q]}
+3 *3 O u[0,1] r1 {2,S} {7,[S,D,T,B,Q]}
+4 *4 Li u0 {1,S}
+5 R!H ux r1 {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]}
+6 C ux r1 {5,[S,D,T,B,Q]}
+7 C ux r1 {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0",
+ group =
+"""
+1 *1 O u[0,1] {2,[S,D,B]} {4,S}
+2 *2 C u1 r1 {1,[S,D,B]} {3,S} {5,[S,D,T,B,Q]}
+3 *3 O u[0,1] r1 {2,S} {7,[S,D,T,B,Q]}
+4 *4 Li u0 {1,S}
+5 R!H ux r1 {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]}
+6 C ux r1 {5,[S,D,T,B,Q]}
+7 C ux r1 {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R
+ L3: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R
+ L3: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0
+ L3: Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0
+"""
+)
+
diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/rules.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/rules.py
new file mode 100644
index 0000000000..9fd9983b09
--- /dev/null
+++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/rules.py
@@ -0,0 +1,83 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "1,2_Intra_Elimination_LiR/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusBM(A=(6.42031e+27,'s^-1'), n=-3.90391, w0=(741100,'J/mol'), E0=(69929.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16499692467391203, var=3.733835948653539, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 4 training reactions at node Root
+ Total Standard Deviation in ln(k): 4.288342043643909"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 4 training reactions at node Root
+Total Standard Deviation in ln(k): 4.288342043643909""",
+ longDesc =
+"""
+BM rule fitted to 4 training reactions at node Root
+Total Standard Deviation in ln(k): 4.288342043643909
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R",
+ kinetics = ArrheniusBM(A=(1.84651e+28,'s^-1'), n=-3.88359, w0=(741100,'J/mol'), E0=(78301.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.23079195197825578, var=6.309766423662204, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R
+ Total Standard Deviation in ln(k): 5.615623123573294"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R
+Total Standard Deviation in ln(k): 5.615623123573294""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R
+Total Standard Deviation in ln(k): 5.615623123573294
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R",
+ kinetics = ArrheniusBM(A=(3.20531e+14,'s^-1'), n=0.219161, w0=(741100,'J/mol'), E0=(39190.5,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_Ext-6R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0",
+ kinetics = ArrheniusBM(A=(3.92231e+16,'s^-1'), n=-0.357468, w0=(741100,'J/mol'), E0=(73987.2,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_2R!H-u0
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0",
+ kinetics = ArrheniusBM(A=(2.28642e+17,'s^-1'), n=-0.785762, w0=(741100,'J/mol'), E0=(37715.9,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-3R-R_Ext-5R!H-R_Ext-5R!H-R_Ext-3R-R_N-2R!H-u0
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/training/dictionary.txt b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/dictionary.txt
new file mode 100644
index 0000000000..07ef6fdb19
--- /dev/null
+++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/dictionary.txt
@@ -0,0 +1,124 @@
+C3H4LiO3
+multiplicity 2
+1 *3 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 *1 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 *2 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 *4 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C3H4LiO3-2
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 *3 O u0 p2 c0 {5,S} {7,S}
+3 *1 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S}
+5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S}
+6 *2 C u1 p0 c0 {1,S} {3,D}
+7 *4 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+C3H5LiO2
+1 *3 O u0 p2 c0 {4,S} {5,S}
+2 *1 O u0 p2 c0 {4,S} {6,S}
+3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S}
+5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S}
+6 *4 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C3H5LiO2-2
+1 *3 O u0 p2 c0 {4,S} {6,S}
+2 *1 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+5 *2 C u0 p0 c0 {2,D} {3,S} {11,S}
+6 *4 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+C4H7LiO2
+1 *3 O u0 p2 c0 {5,S} {6,S}
+2 *1 O u0 p2 c0 {5,S} {7,S}
+3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S}
+4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S}
+5 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S}
+6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S}
+7 *4 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+
+C4H7LiO2-2
+1 *3 O u0 p2 c0 {5,S} {7,S}
+2 *1 O u0 p2 c0 {6,D}
+3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 *2 C u0 p0 c0 {2,D} {4,S} {14,S}
+7 *4 Li u0 p0 c0 {1,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+
+C5H9LiO2
+1 *3 O u0 p2 c0 {6,S} {7,S}
+2 *1 O u0 p2 c0 {6,S} {8,S}
+3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S}
+4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S}
+5 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {15,S}
+7 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S}
+8 *4 Li u0 p0 c0 {2,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {7,S}
+
+C5H9LiO2-2
+1 *3 O u0 p2 c0 {6,S} {8,S}
+2 *1 O u0 p2 c0 {7,D}
+3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S}
+4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S}
+6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S}
+7 *2 C u0 p0 c0 {2,D} {5,S} {17,S}
+8 *4 Li u0 p0 c0 {1,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
+
diff --git a/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py
new file mode 100644
index 0000000000..f31f49e118
--- /dev/null
+++ b/input/kinetics/families/1,2_Intra_Elimination_LiR/training/reactions.py
@@ -0,0 +1,203 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "1,2_Intra_Elimination_LiR"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 0,
+ label = "C3H4LiO3 <=> C3H4LiO3-2",
+ degeneracy = 2.0,
+ kinetics = Arrhenius(A=(4.57285e+17,'s^-1'), n=-0.785762, Ea=(69.0722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.0810004035910854,B=2.1395342731524263,E=1.574243739442836,L=12.72791320115644,A=0.4805246849919219,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O
+TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+O 2.59867100 -0.18728600 -1.35132100
+C 1.56185200 0.17450300 -0.90257500
+O 1.11484400 0.02288600 0.33185500
+C -0.23857200 0.51166800 0.61927300
+C -1.32472800 -0.56246600 0.36870000
+O -2.30958000 -0.11570300 -0.47987400
+Li -3.43222200 0.30055100 -1.54626500
+H -0.43948800 1.37473300 -0.01534500
+H -0.17835100 0.82215200 1.66217400
+H -1.74337700 -0.86314000 1.34516400
+H -0.80689900 -1.45309200 -0.02768100
+
+1D rotors:
+pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 38.37 kJ/mol
+pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.02 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Could not read energies
+pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.22 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1716.0525411150861 J/mol
+""",
+)
+
+entry(
+ index = 1,
+ label = "C3H5LiO2 <=> C3H5LiO2-2",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(6.22949e+12,'s^-1'), n=0.0425752, Ea=(-0.0643594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6463081864477556,B=1.3642592064572354,E=2.83101426768693,L=6.499926586799369,A=1.3639449338060428,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC1OCC1 <=> O=CCCO[Li]
+TS method summary for TS7 in [Li]OC1OCC1 <=> O=CCCO[Li]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -1.13093225 -1.47782476 -0.52938465
+O -1.71415457 0.21718059 -0.13786126
+C -0.60832813 0.42268843 0.42486000
+O 0.44495341 -1.09247544 0.19796183
+C 1.46777571 -0.14965544 -0.03324304
+C 0.58784040 1.07473776 -0.26303306
+H -0.57618074 0.46549170 1.52547654
+H 2.11736192 -0.42023494 -0.87312379
+H 2.10541851 -0.03741197 0.85335523
+H 0.35290002 1.23671989 -1.31600879
+H 0.90847788 2.01537435 0.18857794
+
+1D rotors:
+* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.39 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 383.9871972817142 J/mol
+""",
+)
+
+entry(
+ index = 2,
+ label = "C4H7LiO2 <=> C4H7LiO2-2",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(3.92231e+16,'s^-1'), n=-0.357468, Ea=(90.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.8258378208381454,B=2.5221250810295626,E=1.614714374506913,L=12.761980701907916,A=0.608203513102231,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC1OCCC1 <=> O=CCCCO[Li]
+TS method summary for TS5 in [Li]OC1OCCC1 <=> O=CCCCO[Li]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.22951500 -8.28055600 1.65539800
+O 0.68519100 -2.60872700 -1.25971800
+C 1.79766000 -3.06680400 -1.37724100
+O 3.01142700 -7.05534000 0.98825700
+C 3.68295800 -5.99093900 0.43042200
+C 2.84010400 -5.23936600 -0.64613300
+C 2.57331200 -3.76228300 -0.29332800
+H 2.31835000 -3.00937400 -2.36068900
+H 4.62637300 -6.32192200 -0.04005100
+H 3.97620800 -5.26015300 1.20678500
+H 1.88728800 -5.76856000 -0.73282900
+H 3.32837000 -5.29792800 -1.62623300
+H 3.53476000 -3.24110100 -0.18547300
+H 2.02723700 -3.67881900 0.64973300
+
+1D rotors:
+pivots: [3, 7], dihedral: [2, 3, 7, 6], rotor symmetry: 1, max scan energy: 7.20 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: Could not read energies
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+pivots: [6, 7], dihedral: [5, 6, 7, 3], rotor symmetry: 1, max scan energy: 25.95 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1791.841785505636 J/mol
+""",
+)
+
+entry(
+ index = 3,
+ label = "C5H9LiO2 <=> C5H9LiO2-2",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(3.20531e+14,'s^-1'), n=0.219161, Ea=(98.9886,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.959149780060317,B=2.5380295864101,E=2.0257428425399984,L=13.738628302899908,A=0.411629130549155,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC1OCCCC1 <=> O=CCCCCO[Li]
+TS method summary for TS6 in [Li]OC1OCCCC1 <=> O=CCCCCO[Li]:
+Methods that successfully generated a TS guess:
+user guess 0,user guess 1,
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -2.20746100 -3.36971300 -3.70952100
+O 1.25187300 1.95405300 -1.04632200
+C 1.04640200 0.88280800 -1.56571700
+O -0.61905500 -3.34540100 -3.52965300
+C 0.75057700 -3.40515400 -3.37372500
+C 1.33014800 -2.18325400 -2.63924900
+C 1.17117900 -0.87493200 -3.42052900
+C 1.82427700 0.33951000 -2.74581800
+H 0.23182200 0.22912600 -1.18197300
+H 1.26013900 -3.48345200 -4.35441500
+H 1.04873000 -4.30660500 -2.80769200
+H 2.39940800 -2.39734300 -2.50177400
+H 0.89693800 -2.08083500 -1.63590000
+H 0.10876700 -0.72003200 -3.63956100
+H 1.66878000 -0.97713400 -4.39144100
+H 1.96556900 1.17143800 -3.44430700
+H 2.82865100 0.08557500 -2.37989200
+
+1D rotors:
+* Invalidated! pivots: [3, 8], dihedral: [2, 3, 8, 7], invalidation reason:
+* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason:
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason:
+* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Another conformer for TS6 exists which is 7.66 kJ/mol lower.
+* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 3], invalidation reason:
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1729.1474107981676 J/mol
+""",
+)
+
diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/groups.py b/input/kinetics/families/Cation_Addition_MultipleBond/groups.py
new file mode 100644
index 0000000000..710c186fbd
--- /dev/null
+++ b/input/kinetics/families/Cation_Addition_MultipleBond/groups.py
@@ -0,0 +1,115 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_Addition_MultipleBond/groups"
+shortDesc = ""
+longDesc = """
+
+"""
+
+template(reactants=["Root"], products=["RJ_R_Y"], ownReverse=False)
+
+reverse = "Cation_Beta_Scission"
+reversible = True
+
+reactantNum = 2
+
+productNum = 1
+
+autoGenerated = True
+
+allowChargedSpecies = True
+
+electrons = -1
+
+recipe(actions=[
+ ['GAIN_RADICAL', '*2', 1],
+ ['FORM_BOND', '*1', 1, '*3'],
+ ['CHANGE_BOND', '*1', -1, '*2'],
+ ['LOSE_CHARGE', '*3', 1],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 R!H u0 {2,[B,D,T]}
+2 *2 R!H u0 {1,[B,D,T]}
+3 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_1R!H->N",
+ group =
+"""
+1 *1 N u0 r0 {2,D}
+2 *2 C u0 {1,D}
+3 *3 Li u0 p0 c+1 r0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_N-1R!H->N",
+ group =
+"""
+1 *1 O u0 {2,[B,D,T]}
+2 *2 C u0 {1,[B,D,T]}
+3 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_N-1R!H->N_2R!H-inRing",
+ group =
+"""
+1 *1 O u0 {2,[B,D,T]}
+2 *2 C u0 r1 {1,[B,D,T]}
+3 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_N-1R!H->N_N-2R!H-inRing",
+ group =
+"""
+1 *1 O u0 {2,[B,D,T]}
+2 *2 C u0 r0 {1,[B,D,T]}
+3 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_1R!H->N
+ L2: Root_N-1R!H->N
+ L3: Root_N-1R!H->N_2R!H-inRing
+ L3: Root_N-1R!H->N_N-2R!H-inRing
+"""
+)
+
+forbidden(
+ label = "O2d",
+ group =
+"""
+1 *1 O u0 {2,D}
+2 *2 O u0 {1,D}
+""",
+ shortDesc = """""",
+ longDesc =
+"""
+
+""",
+)
+
diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/rules.py b/input/kinetics/families/Cation_Addition_MultipleBond/rules.py
new file mode 100644
index 0000000000..b3c615af3d
--- /dev/null
+++ b/input/kinetics/families/Cation_Addition_MultipleBond/rules.py
@@ -0,0 +1,83 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_Addition_MultipleBond/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusChargeTransferBM(A=(4.77752e+08,'m^3/(mol*s)'), n=0.196434, w0=(362933,'J/mol'), E0=(36293.3,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07422928322961901, var=9.529900931242484, Tref=1000.0, N=3, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 3 training reactions at node Root
+ Total Standard Deviation in ln(k): 6.3752306998135735"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root
+Total Standard Deviation in ln(k): 6.3752306998135735""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root
+Total Standard Deviation in ln(k): 6.3752306998135735
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_1R!H->N",
+ kinetics = ArrheniusChargeTransferBM(A=(16042,'m^3/(mol*s)'), n=1.52384, w0=(306200,'J/mol'), E0=(30620,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->N
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->N
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1R!H->N
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_N-1R!H->N",
+ kinetics = ArrheniusChargeTransferBM(A=(3.92132e+11,'m^3/(mol*s)'), n=-0.667361, w0=(391300,'J/mol'), E0=(39130,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.841226598634285, var=51.94290239962386, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->N
+ Total Standard Deviation in ln(k): 19.074608775904846"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->N
+Total Standard Deviation in ln(k): 19.074608775904846""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-1R!H->N
+Total Standard Deviation in ln(k): 19.074608775904846
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_N-1R!H->N_2R!H-inRing",
+ kinetics = ArrheniusChargeTransferBM(A=(303.68,'m^3/(mol*s)'), n=1.59181, w0=(391300,'J/mol'), E0=(39130,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_2R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_2R!H-inRing
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_2R!H-inRing
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1R!H->N_2R!H-inRing
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_N-1R!H->N_N-2R!H-inRing",
+ kinetics = ArrheniusChargeTransferBM(A=(500060,'m^3/(mol*s)'), n=1.50675, w0=(391300,'J/mol'), E0=(39130,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_N-2R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-2R!H-inRing
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-2R!H-inRing
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-2R!H-inRing
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt
new file mode 100644
index 0000000000..ea32815bae
--- /dev/null
+++ b/input/kinetics/families/Cation_Addition_MultipleBond/training/dictionary.txt
@@ -0,0 +1,59 @@
+CH3N
+1 *1 N u0 p1 c0 {2,D} {5,S}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {1,S}
+
+Li
+1 *3 Li u0 p0 c+1
+
+CH3LiN
+multiplicity 2
+1 *1 N u0 p1 c0 {2,S} {3,S} {6,S}
+2 *2 C u1 p0 c0 {1,S} {4,S} {5,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+
+CH2O
+1 *1 O u0 p2 c0 {2,D}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+CH2LiO
+multiplicity 2
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 C u1 p0 c0 {1,S} {4,S} {5,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+C3H4O3
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 *1 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+
+C3H4LiO3
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 *1 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 *2 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 *3 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
diff --git a/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py
new file mode 100644
index 0000000000..b3cb543eed
--- /dev/null
+++ b/input/kinetics/families/Cation_Addition_MultipleBond/training/reactions.py
@@ -0,0 +1,48 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_Addition_MultipleBond/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 1,
+ label = "CH3N + Li <=> CH3LiN",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.6042e+10,'cm^3/(mol*s)'), n=1.52384, Ea=(2.76381,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.04604, dn = +|- 0.00586241, dEa = +|- 0.0335255 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + N=C <=> [Li]N[CH2]
+""",
+)
+
+entry(
+ index = 2,
+ label = "CH2O + Li <=> CH2LiO",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(5.0006e+11,'cm^3/(mol*s)'), n=1.50675, Ea=(-0.985354,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03252, dn = +|- 0.00416775, dEa = +|- 0.0238342 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + C=O <=> [Li]O[CH2]
+""",
+)
+
+entry(
+ index = 3,
+ label = "C3H4O3 + Li <=> C3H4LiO3",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(3.0368e+08,'cm^3/(mol*s)'), n=1.59181, Ea=(-29.6323,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03673, dn = +|- 0.0046983, dEa = +|- 0.0268683 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + O=C1OCCO1 <=> [Li]O[C]1OCCO1
+""",
+)
+
diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py
new file mode 100644
index 0000000000..7312af69ed
--- /dev/null
+++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/groups.py
@@ -0,0 +1,252 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_Addition_MultipleBond_Disprop/groups"
+shortDesc = ""
+longDesc = """
+
+"""
+
+template(reactants=["Root"], products=["R1", "R2"], ownReverse=False)
+
+reverse = "Cation_Beta_Scission"
+reversible = True
+
+reactantNum = 2
+
+productNum = 2
+
+autoGenerated = True
+
+allowChargedSpecies = True
+
+electrons = -1
+
+recipe(actions=[
+ ['LOSE_CHARGE', '*3', 1],
+ ['CHANGE_BOND', '*1', -1, '*2'],
+ ['FORM_BOND', '*1', 1, '*3'],
+ ['BREAK_BOND', '*4', 1, '*5'],
+ ['CHANGE_BOND', '*5', 1, '*6'],
+ ['CHANGE_BOND', '*2', 1, '*4'],
+ ['LOSE_RADICAL', '*6', 1],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *4 R!H u0 {2,S} {3,[S,D,B]}
+2 *5 R!H u0 {1,S} {4,[S,D,B]}
+3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]}
+4 *6 R!H u1 {2,[S,D,B]}
+5 *1 R!H u0 {3,[B,D,T]}
+6 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_4R!H->C",
+ group =
+"""
+1 *4 R!H u0 {2,S} {3,[S,D,B]}
+2 *5 R!H u0 {1,S} {4,[S,D,B]}
+3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]}
+4 *6 C u1 {2,[S,D,B]}
+5 *1 R!H u0 {3,[B,D,T]}
+6 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_4R!H->C_2R!H->N",
+ group =
+"""
+1 *4 R!H u0 {2,S} {3,[S,D,B]}
+2 *5 N u0 {1,S} {4,[S,D,B]}
+3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]}
+4 *6 C u1 {2,[S,D,B]}
+5 *1 R!H u0 {3,[B,D,T]}
+6 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_4R!H->C_N-2R!H->N",
+ group =
+"""
+1 *4 R!H u0 {2,S} {3,[S,D,B]}
+2 *5 C u0 {1,S} {4,[S,D,B]}
+3 *2 R!H u0 {1,[S,D,B]} {5,[B,D,T]}
+4 *6 C u1 {2,[S,D,B]}
+5 *1 R!H u0 {3,[B,D,T]}
+6 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R",
+ group =
+"""
+1 *4 R!H u0 {2,S} {3,[S,D,B]}
+2 *5 C u0 {1,S} {4,[S,D,B]}
+3 *2 R!H u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]}
+4 *6 C u1 {2,[S,D,B]}
+5 *1 O u0 {3,D}
+6 *3 Li u0 p0 c+1
+7 O u0 {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O",
+ group =
+"""
+1 *4 O u0 {2,S} {3,[S,D,B]}
+2 *5 C u0 {1,S} {4,[S,D,B]}
+3 *2 C u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]}
+4 *6 C u1 {2,[S,D,B]}
+5 *1 O u0 {3,D}
+6 *3 Li u0 p0 c+1
+7 O u0 {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C",
+ group =
+"""
+1 *4 O u0 {2,S} {3,[S,D,B]}
+2 *5 C u0 {1,S} {4,[S,D,B]}
+3 *2 C u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]}
+4 *6 C u1 {2,[S,D,B]}
+5 *1 O u0 {3,D}
+6 *3 Li u0 p0 c+1
+7 O u0 r0 {3,[S,D,T,B,Q]} {8,S}
+8 C u0 r0 {7,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 7,
+ label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C",
+ group =
+"""
+1 *4 O u0 {2,S} {3,[S,D,B]}
+2 *5 C u0 {1,S} {4,[S,D,B]}
+3 *2 C u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]}
+4 *6 C u1 {2,[S,D,B]}
+5 *1 O u0 {3,D}
+6 *3 Li u0 p0 c+1
+7 O u0 r0 {3,[S,D,T,B,Q]} {8,S}
+8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {7,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 8,
+ label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O",
+ group =
+"""
+1 *4 C u0 {2,S} {3,[S,D,B]}
+2 *5 C u0 {1,S} {4,[S,D,B]}
+3 *2 R!H u0 {1,[S,D,B]} {5,D} {7,[S,D,T,B,Q]}
+4 *6 C u1 {2,[S,D,B]}
+5 *1 O u0 {3,D}
+6 *3 Li u0 p0 c+1
+7 O u0 r0 {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 9,
+ label = "Root_4R!H->C_N-2R!H->N_1R!H->O",
+ group =
+"""
+1 *4 O u0 {2,S} {3,[S,D,B]}
+2 *5 C u0 {1,S} {4,[S,D,B]}
+3 *2 C u0 {1,[S,D,B]} {5,[B,D,T]}
+4 *6 C u1 {2,[S,D,B]}
+5 *1 R!H u0 {3,[B,D,T]}
+6 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 10,
+ label = "Root_4R!H->C_N-2R!H->N_N-1R!H->O",
+ group =
+"""
+1 *4 C u0 {2,S} {3,[S,D,B]}
+2 *5 C u0 {1,S} {4,[S,D,B]}
+3 *2 C u0 {1,[S,D,B]} {5,[B,D,T]}
+4 *6 C u1 {2,[S,D,B]}
+5 *1 R!H u0 {3,[B,D,T]}
+6 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 11,
+ label = "Root_N-4R!H->C",
+ group =
+"""
+1 *4 R!H u0 r0 {2,S} {3,S}
+2 *5 R!H u0 r0 {1,S} {4,S}
+3 *2 R!H u0 r0 {1,S} {5,[B,D,T]}
+4 *6 [I,P,Br,Cl,N,Si,S,F,Li,O] u1 r0 {2,S}
+5 *1 R!H u0 r0 {3,[B,D,T]}
+6 *3 Li u0 p0 c+1 r0
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_4R!H->C
+ L3: Root_4R!H->C_2R!H->N
+ L3: Root_4R!H->C_N-2R!H->N
+ L4: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R
+ L5: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O
+ L6: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C
+ L6: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C
+ L5: Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O
+ L4: Root_4R!H->C_N-2R!H->N_1R!H->O
+ L4: Root_4R!H->C_N-2R!H->N_N-1R!H->O
+ L2: Root_N-4R!H->C
+"""
+)
+
+forbidden(
+ label = "O2d",
+ group =
+"""
+1 *1 O u0 {2,D}
+2 *2 O u0 {1,D}
+""",
+ shortDesc = """""",
+ longDesc =
+"""
+
+""",
+)
+
diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/rules.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/rules.py
new file mode 100644
index 0000000000..7f90ec4235
--- /dev/null
+++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/rules.py
@@ -0,0 +1,187 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_Addition_MultipleBond_Disprop/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusChargeTransfer(A=(5.16116,'m^3/(mol*s)'), n=2.06799, Ea=(23.8116,'kJ/mol'), V0=(0,'V'), alpha=0.0714286, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-7.39083189245573e-16, var=32.42017750533938, Tref=1000.0, N=7, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 7 training reactions at node Root
+ Total Standard Deviation in ln(k): 11.414704775475835"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 7 training reactions at node Root
+Total Standard Deviation in ln(k): 11.414704775475835""",
+ longDesc =
+"""
+BM rule fitted to 7 training reactions at node Root
+Total Standard Deviation in ln(k): 11.414704775475835
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_4R!H->C",
+ kinetics = ArrheniusChargeTransfer(A=(4.21373,'m^3/(mol*s)'), n=2.06943, Ea=(32.3362,'kJ/mol'), V0=(0,'V'), alpha=0.0833333, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.968210667012667e-16, var=23.211130849050264, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_4R!H->C
+ Total Standard Deviation in ln(k): 9.658398926110465"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 6 training reactions at node Root_4R!H->C
+Total Standard Deviation in ln(k): 9.658398926110465""",
+ longDesc =
+"""
+BM rule fitted to 6 training reactions at node Root_4R!H->C
+Total Standard Deviation in ln(k): 9.658398926110465
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_N-4R!H->C",
+ kinetics = ArrheniusChargeTransferBM(A=(17.4272,'m^3/(mol*s)'), n=2.05933, w0=(912800,'J/mol'), E0=(91280,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R!H->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-4R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_4R!H->C_2R!H->N",
+ kinetics = ArrheniusChargeTransferBM(A=(2454.37,'m^3/(mol*s)'), n=0.869935, w0=(741700,'J/mol'), E0=(74170,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_2R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_2R!H->N
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_2R!H->N
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_4R!H->C_2R!H->N
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_4R!H->C_N-2R!H->N",
+ kinetics = ArrheniusChargeTransfer(A=(1.17927,'m^3/(mol*s)'), n=2.30933, Ea=(46.1668,'kJ/mol'), V0=(0,'V'), alpha=0.1, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-8.997534477772191e-17, var=12.290291821566104, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-2R!H->N
+ Total Standard Deviation in ln(k): 7.028102501974961"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-2R!H->N
+Total Standard Deviation in ln(k): 7.028102501974961""",
+ longDesc =
+"""
+BM rule fitted to 5 training reactions at node Root_4R!H->C_N-2R!H->N
+Total Standard Deviation in ln(k): 7.028102501974961
+""",
+)
+
+entry(
+ index = 6,
+ label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R",
+ kinetics = ArrheniusChargeTransfer(A=(3.22243,'m^3/(mol*s)'), n=2.25711, Ea=(41.0301,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.3121404446751113e-16, var=21.950387375810646, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R
+ Total Standard Deviation in ln(k): 9.392432527528594"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R
+Total Standard Deviation in ln(k): 9.392432527528594""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R
+Total Standard Deviation in ln(k): 9.392432527528594
+""",
+)
+
+entry(
+ index = 7,
+ label = "Root_4R!H->C_N-2R!H->N_1R!H->O",
+ kinetics = ArrheniusChargeTransferBM(A=(0.419384,'m^3/(mol*s)'), n=2.21898, w0=(918800,'J/mol'), E0=(91880,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_1R!H->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_1R!H->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_1R!H->O
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 8,
+ label = "Root_4R!H->C_N-2R!H->N_N-1R!H->O",
+ kinetics = ArrheniusChargeTransferBM(A=(0.162517,'m^3/(mol*s)'), n=2.55635, w0=(716200,'J/mol'), E0=(71620,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_N-1R!H->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_N-1R!H->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_N-1R!H->O
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 9,
+ label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O",
+ kinetics = ArrheniusChargeTransfer(A=(14.6322,'m^3/(mol*s)'), n=2.02179, Ea=(27.5025,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.249383619443048e-16, var=22.995040632494337, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O
+ Total Standard Deviation in ln(k): 9.613335076294824"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O
+Total Standard Deviation in ln(k): 9.613335076294824""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O
+Total Standard Deviation in ln(k): 9.613335076294824
+""",
+)
+
+entry(
+ index = 10,
+ label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O",
+ kinetics = ArrheniusChargeTransferBM(A=(0.15629,'m^3/(mol*s)'), n=2.72776, w0=(750800,'J/mol'), E0=(75080,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_N-1R!H->O
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 11,
+ label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C",
+ kinetics = ArrheniusChargeTransferBM(A=(95.603,'m^3/(mol*s)'), n=1.70021, w0=(918800,'J/mol'), E0=(91880,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_8R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 12,
+ label = "Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C",
+ kinetics = ArrheniusChargeTransferBM(A=(2.23949,'m^3/(mol*s)'), n=2.34337, w0=(918800,'J/mol'), E0=(91880,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-2R!H->N_Ext-3R!H-R_1R!H->O_Ext-7R!H-R_N-8R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt
new file mode 100644
index 0000000000..47ebcf1590
--- /dev/null
+++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/dictionary.txt
@@ -0,0 +1,201 @@
+C3H4LiO3
+multiplicity 2
+1 *4 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 *1 O u0 p2 c0 {6,D}
+4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 *6 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+Li
+1 *3 Li u0 p0 c+1
+
+CLi2O3
+1 *1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 *4 O u0 p2 c0 {4,D}
+4 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+5 *3 Li u0 p0 c0 {1,S}
+6 Li u0 p0 c0 {2,S}
+
+C2H4
+1 *5 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 *6 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C4H6N
+multiplicity 2
+1 *1 N u0 p1 c0 {5,T}
+2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 *6 C u1 p0 c0 {2,S} {10,S} {11,S}
+5 *2 C u0 p0 c0 {1,T} {3,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+C2H2LiN
+1 *1 N u0 p1 c0 {3,D} {4,S}
+2 *4 C u0 p0 c0 {3,D} {5,S} {6,S}
+3 *2 C u0 p0 c0 {1,D} {2,D}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C3H5O2
+multiplicity 2
+1 *4 O u0 p2 c0 {3,S} {5,S}
+2 *1 O u0 p2 c0 {5,D}
+3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 *6 C u1 p0 c0 {3,S} {8,S} {9,S}
+5 *2 C u0 p0 c0 {1,S} {2,D} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+CHLiO2
+1 *1 O u0 p2 c0 {3,S} {4,S}
+2 *4 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,S} {2,D} {5,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {3,S}
+
+C3H5O2-2
+multiplicity 2
+1 *6 O u1 p2 c0 {4,S}
+2 *1 O u0 p2 c0 {5,D}
+3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 *2 C u0 p0 c0 {2,D} {3,S} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+C2H3LiO
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 *2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 *4 C u0 p0 c0 {2,D} {6,S} {7,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+CH2O
+1 *6 O u0 p2 c0 {2,D}
+2 *5 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+C3H7N2
+multiplicity 2
+1 *5 N u0 p1 c0 {3,S} {5,S} {8,S}
+2 *1 N u0 p1 c0 {4,D} {12,S}
+3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 *2 C u0 p0 c0 {2,D} {3,S} {9,S}
+5 *6 C u1 p0 c0 {1,S} {10,S} {11,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {1,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {2,S}
+
+C2H4LiN
+1 *1 N u0 p1 c0 {2,S} {4,S} {6,S}
+2 *2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 *4 C u0 p0 c0 {2,D} {7,S} {8,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+CH3N
+1 *5 N u0 p1 c0 {2,D} {5,S}
+2 *6 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {1,S}
+
+C4H9O2S
+multiplicity 2
+1 *2 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S}
+2 *1 O u0 p2 c0 {1,D}
+3 O u0 p2 c0 {1,D}
+4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+7 *6 C u1 p0 c0 {5,S} {15,S} {16,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {7,S}
+
+C2H5LiO2S
+1 *2 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D}
+2 *1 O u0 p2 c0 {1,S} {6,S}
+3 O u0 p2 c0 {1,D}
+4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+5 *4 C u0 p0 c0 {1,D} {10,S} {11,S}
+6 *3 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C5H9O3
+multiplicity 2
+1 O u0 p2 c0 {4,S} {8,S}
+2 *4 O u0 p2 c0 {5,S} {8,S}
+3 *1 O u0 p2 c0 {8,D}
+4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
+5 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 *6 C u1 p0 c0 {5,S} {16,S} {17,S}
+8 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {7,S}
+
+C3H5LiO3
+1 O u0 p2 c0 {4,S} {6,S}
+2 *1 O u0 p2 c0 {6,S} {7,S}
+3 *4 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 *3 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
diff --git a/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py
new file mode 100644
index 0000000000..6cd2bf3c94
--- /dev/null
+++ b/input/kinetics/families/Cation_Addition_MultipleBond_Disprop/training/reactions.py
@@ -0,0 +1,100 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_Addition_MultipleBond_Disprop/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 1,
+ label = "C3H4LiO3 + Li <=> CLi2O3 + C2H4",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Li]OC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)O[Li]
+""",
+)
+
+entry(
+ index = 2,
+ label = "C4H6N + Li <=> C2H2LiN + C2H4",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: N#CCC[CH2] + [Lip] <=> C=C + [Li]N=C=C
+""",
+)
+
+entry(
+ index = 3,
+ label = "C3H5O2 + Li <=> CHLiO2 + C2H4",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: O=COC[CH2] + [Lip] <=> C=C + [Li]OC=O
+""",
+)
+
+entry(
+ index = 4,
+ label = "C3H5O2-2 + Li <=> C2H3LiO + CH2O",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: O=CCC[O] + [Lip] <=> O=C + [Li]OC=C
+""",
+)
+
+entry(
+ index = 5,
+ label = "C3H7N2 + Li <=> C2H4LiN + CH3N",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: N=CCN[CH2] + [Lip] <=> N=C + [Li]NC=C
+""",
+)
+
+entry(
+ index = 6,
+ label = "C4H9O2S + Li <=> C2H5LiO2S + C2H4",
+ degeneracy = 2.0,
+ kinetics = ArrheniusChargeTransfer(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: O=S(=O)(C)CC[CH2] + [Lip] <=> C=C + [Li]OS(=O)(=C)C
+""",
+)
+
+entry(
+ index = 7,
+ label = "C5H9O3 + Li <=> C3H5LiO3 + C2H4",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: CCOC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)OCC
+""",
+)
+
diff --git a/input/kinetics/families/Cation_Li_Abstraction/groups.py b/input/kinetics/families/Cation_Li_Abstraction/groups.py
new file mode 100644
index 0000000000..e907f99258
--- /dev/null
+++ b/input/kinetics/families/Cation_Li_Abstraction/groups.py
@@ -0,0 +1,101 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_Li_Abstraction/groups"
+shortDesc = ""
+longDesc = """
+
+"""
+
+template(reactants=["Root"], products=["RJ_R_Y", "R2"], ownReverse=False)
+
+reverse = "Cation_Beta_Scission"
+reversible = True
+
+reactantNum = 2
+
+productNum = 2
+
+autoGenerated = True
+
+allowChargedSpecies = True
+
+electrons = -1
+
+recipe(actions=[
+ ['LOSE_CHARGE', '*3', 1],
+ ['BREAK_BOND', '*1', 1, '*2'],
+ ['FORM_BOND', '*2', 1, '*3'],
+ ['GAIN_RADICAL', '*1', 1],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 R u0 {2,S}
+2 *2 [Cl,F,H] u0 {1,S}
+3 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_2ClFH->H",
+ group =
+"""
+1 *1 C u0 r0 {2,S}
+2 *2 H u0 r0 {1,S}
+3 *3 Li u0 p0 c+1 r0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_N-2ClFH->H",
+ group =
+"""
+1 *1 C u0 {2,S}
+2 *2 [Cl,F] u0 {1,S}
+3 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_N-2ClFH->H_2ClF->Cl",
+ group =
+"""
+1 *1 C u0 {2,S}
+2 *2 Cl u0 {1,S}
+3 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_N-2ClFH->H_N-2ClF->Cl",
+ group =
+"""
+1 *1 C u0 {2,S}
+2 *2 F u0 {1,S}
+3 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_2ClFH->H
+ L2: Root_N-2ClFH->H
+ L3: Root_N-2ClFH->H_2ClF->Cl
+ L3: Root_N-2ClFH->H_N-2ClF->Cl
+"""
+)
+
diff --git a/input/kinetics/families/Cation_Li_Abstraction/rules.py b/input/kinetics/families/Cation_Li_Abstraction/rules.py
new file mode 100644
index 0000000000..ae9a7eff81
--- /dev/null
+++ b/input/kinetics/families/Cation_Li_Abstraction/rules.py
@@ -0,0 +1,82 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_Li_Abstraction/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusChargeTransfer(A=(62.0316,'m^3/(mol*s)'), n=2.36922, Ea=(79.4161,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=5.998356318514794e-16, var=505.91409392421104, Tref=1000.0, N=3, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 3 training reactions at node Root
+ Total Standard Deviation in ln(k): 45.09157225395358"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root
+Total Standard Deviation in ln(k): 45.09157225395358""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root
+Total Standard Deviation in ln(k): 45.09157225395358
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_2ClFH->H",
+ kinetics = ArrheniusChargeTransferBM(A=(0.16967,'m^3/(mol*s)'), n=3.09275, w0=(329000,'J/mol'), E0=(32900,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_2ClFH->H',), comment="""BM rule fitted to 1 training reactions at node Root_2ClFH->H
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_2ClFH->H
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_2ClFH->H
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_N-2ClFH->H",
+ kinetics = ArrheniusChargeTransferBM(A=(0.00259259,'m^3/(mol*s)'), n=3.67979, w0=(464500,'J/mol'), E0=(46450,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3891038420719923, var=3.145896398464165, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-2ClFH->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-2ClFH->H
+ Total Standard Deviation in ln(k): 7.045944110173986"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-2ClFH->H
+Total Standard Deviation in ln(k): 7.045944110173986""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-2ClFH->H
+Total Standard Deviation in ln(k): 7.045944110173986
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_N-2ClFH->H_2ClF->Cl",
+ kinetics = ArrheniusChargeTransferBM(A=(4264.72,'m^3/(mol*s)'), n=1.78731, w0=(398000,'J/mol'), E0=(39800,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2ClFH->H_2ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_2ClF->Cl
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_2ClF->Cl
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_2ClF->Cl
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_N-2ClFH->H_N-2ClF->Cl",
+ kinetics = ArrheniusChargeTransferBM(A=(329.871,'m^3/(mol*s)'), n=2.2276, w0=(531000,'J/mol'), E0=(53100,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2ClFH->H_N-2ClF->Cl',), comment="""BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_N-2ClF->Cl
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_N-2ClF->Cl
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-2ClFH->H_N-2ClF->Cl
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
diff --git a/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt b/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt
new file mode 100644
index 0000000000..72b73869ee
--- /dev/null
+++ b/input/kinetics/families/Cation_Li_Abstraction/training/dictionary.txt
@@ -0,0 +1,43 @@
+CH4
+1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+Li
+1 *3 Li u0 p0 c+1
+
+CH3
+multiplicity 2
+1 *1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+HLi
+1 *3 Li u0 p0 c0 {2,S}
+2 *2 H u0 p0 c0 {1,S}
+
+CH3F
+1 *2 F u0 p3 c0 {2,S}
+2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+FLi
+1 *2 F u0 p3 c0 {2,S}
+2 *3 Li u0 p0 c0 {1,S}
+
+CH3Cl
+1 *2 Cl u0 p3 c0 {2,S}
+2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+ClLi
+1 *2 Cl u0 p3 c0 {2,S}
+2 *3 Li u0 p0 c0 {1,S}
+
diff --git a/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py b/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py
new file mode 100644
index 0000000000..7d6cb1e14d
--- /dev/null
+++ b/input/kinetics/families/Cation_Li_Abstraction/training/reactions.py
@@ -0,0 +1,48 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_Li_Abstraction/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 1,
+ label = "CH4 + Li <=> CH3 + HLi",
+ degeneracy = 4.0,
+ kinetics = ArrheniusChargeTransfer(A=(678680,'cm^3/(mol*s)'), n=3.09275, Ea=(215.149,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.37586, dn = +|- 0.0415605, dEa = +|- 0.237673 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + C <=> [CH3] + [Li][H]
+""",
+)
+
+entry(
+ index = 2,
+ label = "CH3F + Li <=> CH3 + FLi",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(3.29871e+08,'cm^3/(mol*s)'), n=2.2276, Ea=(25.9849,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4013, dn = +|- 0.043947, dEa = +|- 0.251321 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CF <=> [CH3] + [Li]F
+""",
+)
+
+entry(
+ index = 3,
+ label = "CH3Cl + Li <=> CH3 + ClLi",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(4.26472e+09,'cm^3/(mol*s)'), n=1.78731, Ea=(-2.88557,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.33939, dn = +|- 0.0380613, dEa = +|- 0.217662 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CCl <=> [CH3] + [Li]Cl
+""",
+)
+
diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/groups.py b/input/kinetics/families/Cation_NO_Ring_Opening/groups.py
new file mode 100644
index 0000000000..afebd329c9
--- /dev/null
+++ b/input/kinetics/families/Cation_NO_Ring_Opening/groups.py
@@ -0,0 +1,118 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_NO_Ring_Opening/groups"
+shortDesc = ""
+longDesc = """
+If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family.
+"""
+
+template(reactants=["Root"], products=["YJ"], ownReverse=False)
+
+reverse = "Cation_NO_Ring_Opening_reverse"
+reversible = True
+
+reverseMap = {'*2': '*3', '*3': '*2'}
+
+reactantNum = 2
+
+productNum = 1
+
+autoGenerated = True
+
+allowChargedSpecies = True
+
+electrons = -1
+
+recipe(actions=[
+ ['LOSE_CHARGE', '*3', 1],
+ ['BREAK_BOND', '*1', 1, '*2'],
+ ['FORM_BOND', '*1', 1, '*3'],
+ ['GAIN_RADICAL', '*2', 1],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 [O,N] u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_Ext-2R-R",
+ group =
+"""
+1 *1 [O,N] u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S} {5,S}
+3 R u0 {1,S}
+4 *3 Li u0 p0 c+1
+5 C u0 {2,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R",
+ group =
+"""
+1 *1 [O,N] u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S} {5,S}
+3 R u0 {1,S}
+4 *3 Li u0 p0 c+1
+5 C u0 {2,S} {6,[S,D,T,B,Q]}
+6 C ux {5,[S,D,T,B,Q]} {7,S}
+7 C u0 {6,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O",
+ group =
+"""
+1 *1 O u0 r1 {2,S} {3,S}
+2 *2 C u[0,1] r1 {1,S} {5,S}
+3 R u0 {1,S}
+4 *3 Li u0 p0 c+1
+5 C u0 r1 {2,S} {6,[S,D,T,B,Q]}
+6 C ux r1 {5,[S,D,T,B,Q]} {7,S}
+7 C u0 r1 {6,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O",
+ group =
+"""
+1 *1 N u0 r1 {2,S} {3,S}
+2 *2 C u[0,1] r1 {1,S} {5,S}
+3 R u0 {1,S}
+4 *3 Li u0 p0 c+1
+5 C u0 r1 {2,S} {6,[S,D,T,B,Q]}
+6 C ux r1 {5,[S,D,T,B,Q]} {7,S}
+7 C u0 r1 {6,S}
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_Ext-2R-R
+ L3: Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R
+ L4: Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O
+ L4: Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O
+"""
+)
+
diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/rules.py b/input/kinetics/families/Cation_NO_Ring_Opening/rules.py
new file mode 100644
index 0000000000..c6d8adbb4d
--- /dev/null
+++ b/input/kinetics/families/Cation_NO_Ring_Opening/rules.py
@@ -0,0 +1,82 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_NO_Ring_Opening/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusChargeTransfer(A=(58120,'m^3/(mol*s)'), n=1.21832, Ea=(50.6022,'kJ/mol'), V0=(0,'V'), alpha=0.125, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-1.5745685336101335e-15, var=45.176682218361336, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 4 training reactions at node Root
+ Total Standard Deviation in ln(k): 13.474546453398474"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 4 training reactions at node Root
+Total Standard Deviation in ln(k): 13.474546453398474""",
+ longDesc =
+"""
+BM rule fitted to 4 training reactions at node Root
+Total Standard Deviation in ln(k): 13.474546453398474
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_Ext-2R-R",
+ kinetics = ArrheniusChargeTransfer(A=(295357,'m^3/(mol*s)'), n=1.03263, Ea=(67.486,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-8.997534477772192e-16, var=47.31059998036416, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-2R-R',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-2R-R
+ Total Standard Deviation in ln(k): 13.789109401274187"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_Ext-2R-R
+Total Standard Deviation in ln(k): 13.789109401274187""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_Ext-2R-R
+Total Standard Deviation in ln(k): 13.789109401274187
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R",
+ kinetics = ArrheniusChargeTransfer(A=(1674.36,'m^3/(mol*s)'), n=1.43292, Ea=(69.2534,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-1.124691809721524e-16, var=3.4421337695732377, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R
+ Total Standard Deviation in ln(k): 3.719382654880908"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R
+Total Standard Deviation in ln(k): 3.719382654880908""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R
+Total Standard Deviation in ln(k): 3.719382654880908
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O",
+ kinetics = ArrheniusChargeTransferBM(A=(714805,'m^3/(mol*s)'), n=0.521642, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_1NO->O
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O",
+ kinetics = ArrheniusChargeTransferBM(A=(3.92201,'m^3/(mol*s)'), n=2.34419, w0=(303700,'J/mol'), E0=(30370,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R_N-1NO->O
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt b/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt
new file mode 100644
index 0000000000..bd44aa8f9b
--- /dev/null
+++ b/input/kinetics/families/Cation_NO_Ring_Opening/training/dictionary.txt
@@ -0,0 +1,133 @@
+C2H4O
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+Li
+1 *3 Li u0 p0 c+1
+
+C2H4LiO
+multiplicity 2
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 *2 C u1 p0 c0 {2,S} {7,S} {8,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+C4H9N
+1 *1 N u0 p1 c0 {4,S} {5,S} {14,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+C4H9LiN
+multiplicity 2
+1 *1 N u0 p1 c0 {4,S} {6,S} {15,S}
+2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S}
+5 *2 C u1 p0 c0 {3,S} {13,S} {14,S}
+6 *3 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {1,S}
+
+C6H12O
+1 *1 O u0 p2 c0 {6,S} {7,S}
+2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S}
+3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S}
+4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S}
+6 *2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S}
+7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {7,S}
+
+C6H12LiO
+multiplicity 2
+1 *1 O u0 p2 c0 {6,S} {8,S}
+2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S}
+3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S}
+5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S}
+6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S}
+7 *2 C u1 p0 c0 {5,S} {19,S} {20,S}
+8 *3 Li u0 p0 c0 {1,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {7,S}
+
+C4H8O
+1 *1 O u0 p2 c0 {4,S} {5,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+C4H8LiO
+multiplicity 2
+1 *1 O u0 p2 c0 {4,S} {6,S}
+2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S}
+5 *2 C u1 p0 c0 {3,S} {13,S} {14,S}
+6 *3 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+
diff --git a/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py b/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py
new file mode 100644
index 0000000000..702f925e99
--- /dev/null
+++ b/input/kinetics/families/Cation_NO_Ring_Opening/training/reactions.py
@@ -0,0 +1,61 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_NO_Ring_Opening/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 1,
+ label = "C2H4O + Li <=> C2H4LiO",
+ degeneracy = 2.0,
+ kinetics = ArrheniusChargeTransfer(A=(8.85706e+08,'cm^3/(mol*s)'), n=1.77542, Ea=(-0.0494826,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.16129, dn = +|- 0.0194768, dEa = +|- 0.111383 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + O1CC1 <=> [Li]OC[CH2]
+""",
+)
+
+entry(
+ index = 2,
+ label = "C4H9N + Li <=> C4H9LiN",
+ degeneracy = 2.0,
+ kinetics = ArrheniusChargeTransfer(A=(7.84401e+06,'cm^3/(mol*s)'), n=2.34419, Ea=(76.6884,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4264, dn = +|- 0.0462593, dEa = +|- 0.264544 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + N1CCCC1 <=> [Li]NCCC[CH2]
+""",
+)
+
+entry(
+ index = 3,
+ label = "C6H12O + Li <=> C6H12LiO",
+ degeneracy = 2.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.42961e+12,'cm^3/(mol*s)'), n=0.521642, Ea=(61.8184,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment=''), comment="""Fitted to 50 data points; dA = *|/ 3.24532, dn = +|- 0.153333, dEa = +|- 0.876872 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + O1CCCCCC1 <=> [Li]OCCCCC[CH2]
+""",
+)
+
+entry(
+ index = 4,
+ label = "C4H8O + Li <=> C4H8LiO",
+ degeneracy = 2.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.83813e+16,'cm^3/(mol*s)'), n=0.232048, Ea=(63.9513,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment=''), comment="""Fitted to 50 data points; dA = *|/ 2.45172, dn = +|- 0.116808, dEa = +|- 0.667992 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + O1CCCC1 <=> [Li]OCCC[CH2]
+""",
+)
+
diff --git a/input/kinetics/families/Cation_NO_Substitution/groups.py b/input/kinetics/families/Cation_NO_Substitution/groups.py
new file mode 100644
index 0000000000..10139c8e7e
--- /dev/null
+++ b/input/kinetics/families/Cation_NO_Substitution/groups.py
@@ -0,0 +1,401 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_NO_Substitution/groups"
+shortDesc = ""
+longDesc = """
+If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family.
+"""
+
+template(reactants=["Root"], products=["O-RR_or_RRrad", "YJ"], ownReverse=False)
+
+reverse = "Cation_NO_Substitution_reverse"
+reversible = True
+
+reactantNum = 2
+
+productNum = 2
+
+autoGenerated = True
+
+allowChargedSpecies = True
+
+electrons = -1
+
+recipe(actions=[
+ ['LOSE_CHARGE', '*3', 1],
+ ['BREAK_BOND', '*1', 1, '*2'],
+ ['FORM_BOND', '*1', 1, '*3'],
+ ['GAIN_RADICAL', '*2', 1],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 [O,N] u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_1NO->O",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_1NO->O_Ext-3R-R",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 R u0 {1,S}
+3 C u0 {1,S} {5,S}
+4 *3 Li u0 p0 c+1
+5 C u0 {3,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_1NO->O_Ext-3R-R_2R->C",
+ group =
+"""
+1 *1 O u0 r0 {2,S} {3,S}
+2 *2 C u0 r0 {1,S}
+3 C u0 r0 {1,S} {5,S}
+4 *3 Li u0 p0 c+1 r0
+5 C u0 r0 {3,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_1NO->O_Ext-3R-R_N-2R->C",
+ group =
+"""
+1 *1 O u0 r0 {2,S} {3,S}
+2 *2 H u0 r0 {1,S}
+3 C u0 r0 {1,S} {5,S}
+4 *3 Li u0 p0 c+1 r0
+5 C u0 r0 {3,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "Root_1NO->O_3R->C",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 C u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "Root_1NO->O_3R->C_2R->C",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S}
+3 C u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 7,
+ label = "Root_1NO->O_3R->C_2R->C_Ext-2C-R",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]}
+3 C u0 {1,S}
+4 *3 Li u0 p0 c+1
+5 R!H ux {2,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 8,
+ label = "Root_1NO->O_3R->C_N-2R->C",
+ group =
+"""
+1 *1 O u0 r0 {2,S} {3,S}
+2 *2 H u0 r0 {1,S}
+3 C u0 r0 {1,S}
+4 *3 Li u0 p0 c+1 r0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 9,
+ label = "Root_1NO->O_N-3R->C",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 10,
+ label = "Root_1NO->O_N-3R->C_2R->C",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 11,
+ label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1
+5 R!H ux {2,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 12,
+ label = "Root_1NO->O_N-3R->C_N-2R->C",
+ group =
+"""
+1 *1 O u0 r0 {2,S} {3,S}
+2 *2 H u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1 r0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 13,
+ label = "Root_N-1NO->O",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 14,
+ label = "Root_N-1NO->O_Ext-2R-R",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 C u0 {1,S} {5,S}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1
+5 C u0 {2,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 15,
+ label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R",
+ group =
+"""
+1 *1 N u0 r0 {2,S} {3,S} {6,[S,D,T,B,Q]}
+2 *2 C u0 r0 {1,S} {5,S}
+3 H u0 r0 {1,S}
+4 *3 Li u0 p0 c+1 r0
+5 C u0 r0 {2,S}
+6 R!H ux {1,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 16,
+ label = "Root_N-1NO->O_2R->C",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 17,
+ label = "Root_N-1NO->O_2R->C_Ext-1N-R",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S} {5,S}
+2 *2 C u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1
+5 C u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 18,
+ label = "Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S} {5,S}
+2 *2 C u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1
+5 C u0 r0 {1,S} {6,[S,D,T,B,Q]}
+6 R!H ux {5,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 19,
+ label = "Root_N-1NO->O_N-2R->C",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 H u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 20,
+ label = "Root_N-1NO->O_N-2R->C_3R->H",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 H u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 21,
+ label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S} {5,S}
+2 *2 H u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1
+5 C u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 22,
+ label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R",
+ group =
+"""
+1 *1 N u0 r0 {2,S} {3,S} {5,S}
+2 *2 H u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u0 p0 c+1 r0
+5 C u0 r0 {1,S} {6,[S,D,T,B,Q]}
+6 R!H ux {5,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 23,
+ label = "Root_N-1NO->O_N-2R->C_N-3R->H",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 H u[0,1] {1,S}
+3 C u0 {1,S}
+4 *3 Li u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 24,
+ label = "Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 H u[0,1] {1,S}
+3 C u0 {1,S} {5,[S,D,T,B,Q]}
+4 *3 Li u0 p0 c+1
+5 R!H ux {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_1NO->O
+ L3: Root_1NO->O_Ext-3R-R
+ L4: Root_1NO->O_Ext-3R-R_2R->C
+ L4: Root_1NO->O_Ext-3R-R_N-2R->C
+ L3: Root_1NO->O_3R->C
+ L4: Root_1NO->O_3R->C_2R->C
+ L5: Root_1NO->O_3R->C_2R->C_Ext-2C-R
+ L4: Root_1NO->O_3R->C_N-2R->C
+ L3: Root_1NO->O_N-3R->C
+ L4: Root_1NO->O_N-3R->C_2R->C
+ L5: Root_1NO->O_N-3R->C_2R->C_Ext-2C-R
+ L4: Root_1NO->O_N-3R->C_N-2R->C
+ L2: Root_N-1NO->O
+ L3: Root_N-1NO->O_Ext-2R-R
+ L4: Root_N-1NO->O_Ext-2R-R_Ext-1N-R
+ L3: Root_N-1NO->O_2R->C
+ L4: Root_N-1NO->O_2R->C_Ext-1N-R
+ L5: Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R
+ L3: Root_N-1NO->O_N-2R->C
+ L4: Root_N-1NO->O_N-2R->C_3R->H
+ L5: Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R
+ L6: Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R
+ L4: Root_N-1NO->O_N-2R->C_N-3R->H
+ L5: Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R
+"""
+)
+
diff --git a/input/kinetics/families/Cation_NO_Substitution/rules.py b/input/kinetics/families/Cation_NO_Substitution/rules.py
new file mode 100644
index 0000000000..e699ff1c98
--- /dev/null
+++ b/input/kinetics/families/Cation_NO_Substitution/rules.py
@@ -0,0 +1,382 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_NO_Substitution/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusChargeTransfer(A=(0.339735,'m^3/(mol*s)'), n=2.63972, Ea=(71.3307,'kJ/mol'), V0=(0,'V'), alpha=0.0277778, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=3.823952153053182e-15, var=9.193633917678232, Tref=1000.0, N=18, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 18 training reactions at node Root
+ Total Standard Deviation in ln(k): 6.078558387753341"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 18 training reactions at node Root
+Total Standard Deviation in ln(k): 6.078558387753341""",
+ longDesc =
+"""
+BM rule fitted to 18 training reactions at node Root
+Total Standard Deviation in ln(k): 6.078558387753341
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_1NO->O",
+ kinetics = ArrheniusChargeTransfer(A=(1.30887,'m^3/(mol*s)'), n=2.52389, Ea=(51.775,'kJ/mol'), V0=(0,'V'), alpha=0.0625, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-2.249383619443048e-16, var=2.336282225810139, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1NO->O',), comment="""BM rule fitted to 8 training reactions at node Root_1NO->O
+ Total Standard Deviation in ln(k): 3.0642178763170635"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 8 training reactions at node Root_1NO->O
+Total Standard Deviation in ln(k): 3.0642178763170635""",
+ longDesc =
+"""
+BM rule fitted to 8 training reactions at node Root_1NO->O
+Total Standard Deviation in ln(k): 3.0642178763170635
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_N-1NO->O",
+ kinetics = ArrheniusChargeTransfer(A=(0.115488,'m^3/(mol*s)'), n=2.73237, Ea=(86.9753,'kJ/mol'), V0=(0,'V'), alpha=0.05, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-7.422965944162058e-16, var=0.7852653031721386, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1NO->O',), comment="""BM rule fitted to 10 training reactions at node Root_N-1NO->O
+ Total Standard Deviation in ln(k): 1.7764999259866798"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1NO->O
+Total Standard Deviation in ln(k): 1.7764999259866798""",
+ longDesc =
+"""
+BM rule fitted to 10 training reactions at node Root_N-1NO->O
+Total Standard Deviation in ln(k): 1.7764999259866798
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_1NO->O_Ext-3R-R",
+ kinetics = ArrheniusChargeTransfer(A=(0.731943,'m^3/(mol*s)'), n=2.46517, Ea=(51.9321,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=14.899976043759057, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R',), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R
+ Total Standard Deviation in ln(k): 7.738375049435379"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R
+Total Standard Deviation in ln(k): 7.738375049435379""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R
+Total Standard Deviation in ln(k): 7.738375049435379
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_1NO->O_3R->C",
+ kinetics = ArrheniusChargeTransfer(A=(0.0537704,'m^3/(mol*s)'), n=2.99372, Ea=(52.8544,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.249383619443048e-16, var=0.6252581610901395, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_3R->C',), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C
+ Total Standard Deviation in ln(k): 1.585209527596837"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C
+Total Standard Deviation in ln(k): 1.585209527596837""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C
+Total Standard Deviation in ln(k): 1.585209527596837
+""",
+)
+
+entry(
+ index = 6,
+ label = "Root_1NO->O_N-3R->C",
+ kinetics = ArrheniusChargeTransfer(A=(46.9384,'m^3/(mol*s)'), n=2.09322, Ea=(50.5908,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.249383619443048e-16, var=5.090793804312459, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_N-3R->C',), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C
+ Total Standard Deviation in ln(k): 4.5232411574409275"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C
+Total Standard Deviation in ln(k): 4.5232411574409275""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C
+Total Standard Deviation in ln(k): 4.5232411574409275
+""",
+)
+
+entry(
+ index = 7,
+ label = "Root_N-1NO->O_Ext-2R-R",
+ kinetics = ArrheniusChargeTransfer(A=(0.3923,'m^3/(mol*s)'), n=2.66478, Ea=(99.8333,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.81172952430381e-16, var=0.8047578317736759, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R
+ Total Standard Deviation in ln(k): 1.7984136712681347"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R
+Total Standard Deviation in ln(k): 1.7984136712681347""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R
+Total Standard Deviation in ln(k): 1.7984136712681347
+""",
+)
+
+entry(
+ index = 8,
+ label = "Root_N-1NO->O_2R->C",
+ kinetics = ArrheniusChargeTransfer(A=(0.873751,'m^3/(mol*s)'), n=2.65999, Ea=(93.4166,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-7.497945398143493e-16, var=0.9378755998816197, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1NO->O_2R->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1NO->O_2R->C
+ Total Standard Deviation in ln(k): 1.9414651894386081"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1NO->O_2R->C
+Total Standard Deviation in ln(k): 1.9414651894386081""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_N-1NO->O_2R->C
+Total Standard Deviation in ln(k): 1.9414651894386081
+""",
+)
+
+entry(
+ index = 9,
+ label = "Root_N-1NO->O_N-2R->C",
+ kinetics = ArrheniusChargeTransfer(A=(0.0210276,'m^3/(mol*s)'), n=2.80284, Ea=(77.9672,'kJ/mol'), V0=(0,'V'), alpha=0.1, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.5642973261650746e-15, var=0.65182806422055, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C',), comment="""BM rule fitted to 5 training reactions at node Root_N-1NO->O_N-2R->C
+ Total Standard Deviation in ln(k): 1.618540298175747"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1NO->O_N-2R->C
+Total Standard Deviation in ln(k): 1.618540298175747""",
+ longDesc =
+"""
+BM rule fitted to 5 training reactions at node Root_N-1NO->O_N-2R->C
+Total Standard Deviation in ln(k): 1.618540298175747
+""",
+)
+
+entry(
+ index = 10,
+ label = "Root_1NO->O_Ext-3R-R_2R->C",
+ kinetics = ArrheniusChargeTransferBM(A=(0.137812,'m^3/(mol*s)'), n=2.70251, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 11,
+ label = "Root_1NO->O_Ext-3R-R_N-2R->C",
+ kinetics = ArrheniusChargeTransferBM(A=(3.88747,'m^3/(mol*s)'), n=2.22783, w0=(400300,'J/mol'), E0=(40030,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_N-2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 12,
+ label = "Root_1NO->O_3R->C_2R->C",
+ kinetics = ArrheniusChargeTransfer(A=(0.00621408,'m^3/(mol*s)'), n=3.375, Ea=(58.8965,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.6870377145822858e-16, var=0.7135037538998786, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_3R->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_3R->C_2R->C
+ Total Standard Deviation in ln(k): 1.6933827077834618"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_3R->C_2R->C
+Total Standard Deviation in ln(k): 1.6933827077834618""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_1NO->O_3R->C_2R->C
+Total Standard Deviation in ln(k): 1.6933827077834618
+""",
+)
+
+entry(
+ index = 13,
+ label = "Root_1NO->O_3R->C_N-2R->C",
+ kinetics = ArrheniusChargeTransferBM(A=(4.02602,'m^3/(mol*s)'), n=2.23116, w0=(400300,'J/mol'), E0=(40030,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_N-2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 14,
+ label = "Root_1NO->O_N-3R->C_2R->C",
+ kinetics = ArrheniusChargeTransfer(A=(9.68195,'m^3/(mol*s)'), n=2.46198, Ea=(51.4641,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=8.435188572911429e-17, var=0.19634980008381608, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C
+ Total Standard Deviation in ln(k): 0.8883256884075514"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C
+Total Standard Deviation in ln(k): 0.8883256884075514""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C
+Total Standard Deviation in ln(k): 0.8883256884075514
+""",
+)
+
+entry(
+ index = 15,
+ label = "Root_1NO->O_N-3R->C_N-2R->C",
+ kinetics = ArrheniusChargeTransferBM(A=(1103.21,'m^3/(mol*s)'), n=1.35569, w0=(400300,'J/mol'), E0=(40030,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_N-2R->C',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 16,
+ label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R",
+ kinetics = ArrheniusChargeTransferBM(A=(117.529,'m^3/(mol*s)'), n=2.07905, w0=(303700,'J/mol'), E0=(30370,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R_Ext-1N-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 17,
+ label = "Root_N-1NO->O_2R->C_Ext-1N-R",
+ kinetics = ArrheniusChargeTransfer(A=(2.17011,'m^3/(mol*s)'), n=2.5453, Ea=(97.3379,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=2.81172952430381e-17, var=0.32578247857116904, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_2R->C_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R
+ Total Standard Deviation in ln(k): 1.1442498152233505"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R
+Total Standard Deviation in ln(k): 1.1442498152233505""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R
+Total Standard Deviation in ln(k): 1.1442498152233505
+""",
+)
+
+entry(
+ index = 18,
+ label = "Root_N-1NO->O_N-2R->C_3R->H",
+ kinetics = ArrheniusChargeTransfer(A=(0.0395507,'m^3/(mol*s)'), n=2.73403, Ea=(82.3125,'kJ/mol'), V0=(0,'V'), alpha=0.166667, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-6.748150858329144e-16, var=0.700188362203178, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_3R->H',), comment="""BM rule fitted to 3 training reactions at node Root_N-1NO->O_N-2R->C_3R->H
+ Total Standard Deviation in ln(k): 1.6775073567792615"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1NO->O_N-2R->C_3R->H
+Total Standard Deviation in ln(k): 1.6775073567792615""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_N-1NO->O_N-2R->C_3R->H
+Total Standard Deviation in ln(k): 1.6775073567792615
+""",
+)
+
+entry(
+ index = 19,
+ label = "Root_N-1NO->O_N-2R->C_N-3R->H",
+ kinetics = ArrheniusChargeTransfer(A=(0.00815164,'m^3/(mol*s)'), n=2.90606, Ea=(71.4493,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=-2.81172952430381e-16, var=0.16223107893088848, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_N-3R->H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H
+ Total Standard Deviation in ln(k): 0.8074655781874773"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H
+Total Standard Deviation in ln(k): 0.8074655781874773""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H
+Total Standard Deviation in ln(k): 0.8074655781874773
+""",
+)
+
+entry(
+ index = 20,
+ label = "Root_1NO->O_3R->C_2R->C_Ext-2C-R",
+ kinetics = ArrheniusChargeTransferBM(A=(0.000236033,'m^3/(mol*s)'), n=3.84908, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_2R->C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C_Ext-2C-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C_Ext-2C-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C_Ext-2C-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 21,
+ label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R",
+ kinetics = ArrheniusChargeTransferBM(A=(0.609636,'m^3/(mol*s)'), n=2.90468, w0=(349800,'J/mol'), E0=(34980,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C_Ext-2C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 22,
+ label = "Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R",
+ kinetics = ArrheniusChargeTransferBM(A=(1.61257,'m^3/(mol*s)'), n=2.55041, w0=(303700,'J/mol'), E0=(30370,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C_Ext-1N-R_Ext-5R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 23,
+ label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R",
+ kinetics = ArrheniusChargeTransfer(A=(0.00998483,'m^3/(mol*s)'), n=2.88005, Ea=(79.901,'kJ/mol'), V0=(0,'V'), alpha=0.25, electrons=1, T0=(1,'K'), uncertainty=RateUncertainty(mu=1.124691809721524e-16, var=2.344383112979754, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R
+ Total Standard Deviation in ln(k): 3.069525754438298"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R
+Total Standard Deviation in ln(k): 3.069525754438298""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R
+Total Standard Deviation in ln(k): 3.069525754438298
+""",
+)
+
+entry(
+ index = 24,
+ label = "Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R",
+ kinetics = ArrheniusChargeTransferBM(A=(0.00331961,'m^3/(mol*s)'), n=3.0459, w0=(344200,'J/mol'), E0=(34420,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_N-3R->H_Ext-3C-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 25,
+ label = "Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R",
+ kinetics = ArrheniusChargeTransferBM(A=(0.00225166,'m^3/(mol*s)'), n=2.99604, w0=(344200,'J/mol'), E0=(34420,'J/mol'), V0=(0,'V'), alpha=0.5, electrons=0, Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C_3R->H_Ext-1N-R_Ext-5R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
diff --git a/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt b/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt
new file mode 100644
index 0000000000..51072ca4bb
--- /dev/null
+++ b/input/kinetics/families/Cation_NO_Substitution/training/dictionary.txt
@@ -0,0 +1,301 @@
+C3H8O
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+Li
+1 *3 Li u0 p0 c+1
+
+CH3LiO
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C2H5
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+C2H7N
+1 *1 N u0 p1 c0 {2,S} {3,S} {10,S}
+2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {1,S}
+
+CH4LiN
+1 *1 N u0 p1 c0 {2,S} {3,S} {7,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {1,S}
+
+CH3
+multiplicity 2
+1 *2 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+C2H7N-2
+1 *1 N u0 p1 c0 {2,S} {3,S} {10,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 *2 H u0 p0 c0 {1,S}
+
+C2H6LiN
+1 *1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+
+H
+multiplicity 2
+1 *2 H u1 p0 c0
+
+C3H9N
+1 *1 N u0 p1 c0 {2,S} {4,S} {13,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+
+C3H9N-2
+1 *1 N u0 p1 c0 {2,S} {4,S} {13,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+
+C2H6LiN-2
+1 *1 N u0 p1 c0 {2,S} {4,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {1,S}
+
+C3H9N-3
+1 *1 N u0 p1 c0 {2,S} {4,S} {13,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 *2 H u0 p0 c0 {1,S}
+
+C3H8LiN
+1 *1 N u0 p1 c0 {2,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+5 *3 Li u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+
+H2O
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+HLiO
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *3 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+H3N
+1 *1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 *2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+H2LiN
+1 *1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 *3 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CH4O
+1 *1 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *2 H u0 p0 c0 {1,S}
+
+CH4O-2
+1 *1 O u0 p2 c0 {2,S} {6,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+
+CH5N
+1 *1 N u0 p1 c0 {2,S} {6,S} {7,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *2 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+
+C2H6O
+1 *1 O u0 p2 c0 {2,S} {9,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+
+C2H6O-2
+1 *1 O u0 p2 c0 {2,S} {9,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 *2 H u0 p0 c0 {1,S}
+
+C2H5LiO
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+C2H7N-3
+1 *1 N u0 p1 c0 {2,S} {9,S} {10,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {1,S}
+
+C2H6O-3
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+C3H8O-2
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+CH5N-2
+1 *1 N u0 p1 c0 {2,S} {6,S} {7,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+
+C2H7N-4
+1 *1 N u0 p1 c0 {2,S} {9,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 *2 H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {1,S}
+
diff --git a/input/kinetics/families/Cation_NO_Substitution/training/reactions.py b/input/kinetics/families/Cation_NO_Substitution/training/reactions.py
new file mode 100644
index 0000000000..c22ead2a11
--- /dev/null
+++ b/input/kinetics/families/Cation_NO_Substitution/training/reactions.py
@@ -0,0 +1,243 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_NO_Substitution/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 1,
+ label = "C3H8O + Li <=> CH3LiO + C2H5",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(236.033,'cm^3/(mol*s)'), n=3.84908, Ea=(56.4483,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07254, dn = +|- 0.00912116, dEa = +|- 0.0521614 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + COCC <=> [Li]OC + C[CH2]
+""",
+)
+
+entry(
+ index = 2,
+ label = "C2H7N + Li <=> CH4LiN + CH3",
+ degeneracy = 2.0,
+ kinetics = ArrheniusChargeTransfer(A=(5.84081e+06,'cm^3/(mol*s)'), n=2.5402, Ea=(97.8358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.31573, dn = +|- 0.0357396, dEa = +|- 0.204385 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CNC <=> [Li]NC + [CH3]
+""",
+)
+
+entry(
+ index = 3,
+ label = "C2H7N-2 + Li <=> C2H6LiN + H",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(20017.2,'cm^3/(mol*s)'), n=2.76621, Ea=(72.0709,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20383, dn = +|- 0.024163, dEa = +|- 0.138181 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CNC <=> [Li]N(C)C + [H]
+""",
+)
+
+entry(
+ index = 4,
+ label = "C3H9N + Li <=> CH4LiN + C2H5",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.17529e+08,'cm^3/(mol*s)'), n=2.07905, Ea=(110.968,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.06164, dn = +|- 0.00779066, dEa = +|- 0.0445526 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CNCC <=> [Li]NC + C[CH2]
+""",
+)
+
+entry(
+ index = 5,
+ label = "C3H9N-2 + Li <=> C2H6LiN-2 + CH3",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.61257e+06,'cm^3/(mol*s)'), n=2.55041, Ea=(96.84,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25373, dn = +|- 0.029453, dEa = +|- 0.168434 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CNCC <=> [Li]NCC + [CH3]
+""",
+)
+
+entry(
+ index = 6,
+ label = "C3H9N-3 + Li <=> C3H8LiN + H",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(3319.61,'cm^3/(mol*s)'), n=3.0459, Ea=(70.8277,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.28575, dn = +|- 0.0327372, dEa = +|- 0.187215 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CNCC <=> [Li]N(C)CC + [H]
+""",
+)
+
+entry(
+ index = 7,
+ label = "H2O + Li <=> HLiO + H",
+ degeneracy = 2.0,
+ kinetics = ArrheniusChargeTransfer(A=(2.20642e+09,'cm^3/(mol*s)'), n=1.35569, Ea=(48.8442,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12448, dn = +|- 0.0152811, dEa = +|- 0.0873886 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + O <=> [Li]O + [H]
+""",
+)
+
+entry(
+ index = 8,
+ label = "H3N + Li <=> H2LiN + H",
+ degeneracy = 3.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.86167e+06,'cm^3/(mol*s)'), n=2.44198, Ea=(87.1355,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.22038, dn = +|- 0.025941, dEa = +|- 0.148349 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + N <=> [Li]N + [H]
+""",
+)
+
+entry(
+ index = 9,
+ label = "CH4O + Li <=> CH3LiO + H",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(4.02602e+06,'cm^3/(mol*s)'), n=2.23116, Ea=(40.7702,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.0796, dn = +|- 0.00997547, dEa = +|- 0.057047 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CO <=> [Li]OC + [H]
+""",
+)
+
+entry(
+ index = 10,
+ label = "CH4O-2 + Li <=> HLiO + CH3",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.53764e+08,'cm^3/(mol*s)'), n=2.01928, Ea=(47.7262,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.49606, dn = +|- 0.0524693, dEa = +|- 0.300058 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CO <=> [Li]O + [CH3]
+""",
+)
+
+entry(
+ index = 11,
+ label = "CH5N + Li <=> CH4LiN + H",
+ degeneracy = 2.0,
+ kinetics = ArrheniusChargeTransfer(A=(88554.1,'cm^3/(mol*s)'), n=2.76407, Ea=(81.1221,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.19079, dn = +|- 0.0227446, dEa = +|- 0.13007 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CN <=> [Li]NC + [H]
+""",
+)
+
+entry(
+ index = 12,
+ label = "C2H6O + Li <=> HLiO + C2H5",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(609636,'cm^3/(mol*s)'), n=2.90468, Ea=(55.2021,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.27825, dn = +|- 0.0319751, dEa = +|- 0.182857 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CCO <=> [Li]O + C[CH2]
+""",
+)
+
+entry(
+ index = 13,
+ label = "C2H6O-2 + Li <=> C2H5LiO + H",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(3.88747e+06,'cm^3/(mol*s)'), n=2.22783, Ea=(40.8372,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.09972, dn = +|- 0.0123813, dEa = +|- 0.0708054 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CCO <=> [Li]OCC + [H]
+""",
+)
+
+entry(
+ index = 14,
+ label = "C2H7N-3 + Li <=> H2LiN + C2H5",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1309.46,'cm^3/(mol*s)'), n=3.2505, Ea=(88.6985,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25466, dn = +|- 0.0295493, dEa = +|- 0.168984 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CCN <=> [Li]N + C[CH2]
+""",
+)
+
+entry(
+ index = 15,
+ label = "C2H6O-3 + Li <=> CH3LiO + CH3",
+ degeneracy = 2.0,
+ kinetics = ArrheniusChargeTransfer(A=(327198,'cm^3/(mol*s)'), n=2.90093, Ea=(61.3447,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20785, dn = +|- 0.0245968, dEa = +|- 0.140662 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + COC <=> [Li]OC + [CH3]
+""",
+)
+
+entry(
+ index = 16,
+ label = "C3H8O-2 + Li <=> C2H5LiO + CH3",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(137812,'cm^3/(mol*s)'), n=2.70251, Ea=(63.027,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12328, dn = +|- 0.0151425, dEa = +|- 0.086596 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + COCC <=> [Li]OCC + [CH3]
+""",
+)
+
+entry(
+ index = 17,
+ label = "CH5N-2 + Li <=> H2LiN + CH3",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(141645,'cm^3/(mol*s)'), n=2.88935, Ea=(85.5741,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.50683, dn = +|- 0.0534042, dEa = +|- 0.305404 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CN <=> [Li]N + [CH3]
+""",
+)
+
+entry(
+ index = 18,
+ label = "C2H7N-4 + Li <=> C2H6LiN-2 + H",
+ degeneracy = 2.0,
+ kinetics = ArrheniusChargeTransfer(A=(4503.32,'cm^3/(mol*s)'), n=2.99604, Ea=(78.6799,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.17557, dn = +|- 0.0210685, dEa = +|- 0.120485 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryChargedKinetics
+Original entry: [Lip] + CCN <=> [Li]NCC + [H]
+""",
+)
+
diff --git a/input/kinetics/families/Cation_R_Recombination/groups.py b/input/kinetics/families/Cation_R_Recombination/groups.py
new file mode 100644
index 0000000000..e1fef9411e
--- /dev/null
+++ b/input/kinetics/families/Cation_R_Recombination/groups.py
@@ -0,0 +1,121 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_R_Recombination/groups"
+shortDesc = ""
+longDesc = """
+
+"""
+
+template(reactants=["Root"], products=["Y_Y"], ownReverse=False)
+
+reverse = "Cation_Bond_Dissociation"
+reversible = True
+
+reactantNum = 2
+
+productNum = 1
+
+autoGenerated = True
+
+allowChargedSpecies = True
+
+electrons = -1
+
+recipe(actions=[
+ ['LOSE_CHARGE', '*1', 1],
+ ['FORM_BOND', '*1', 1, '*2'],
+ ['LOSE_RADICAL', '*2', 1],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 Li+ u0 p0 c+1
+2 *2 R u1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_2R->C",
+ group =
+"""
+1 *1 Li+ u0 p0 c+1
+2 *2 C u1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_2R->C_Ext-2C-R",
+ group =
+"""
+1 *1 Li+ u0 p0 c+1
+2 *2 C u1 {3,[S,D,T,B,Q]}
+3 R!H ux {2,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_N-2R->C",
+ group =
+"""
+1 *1 Li+ u0 p0 c+1
+2 *2 [S,F,I,O,Br,Si,P,Li,H,Cl,N] u1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R",
+ group =
+"""
+1 *1 Li+ u0 p0 c+1
+2 *2 [S,F,I,O,Br,Si,P,Li,H,Cl,N] u1 {3,[S,D,T,B,Q]}
+3 R!H ux {2,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "Root_N-2R->C_2BrClFHILiNOPSSi->S",
+ group =
+"""
+1 *1 Li+ u0 p0 c+1
+2 *2 S u1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "Root_N-2R->C_N-2BrClFHILiNOPSSi->S",
+ group =
+"""
+1 *1 Li+ u0 p0 c+1
+2 *2 N u1
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_2R->C
+ L3: Root_2R->C_Ext-2C-R
+ L2: Root_N-2R->C
+ L3: Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R
+ L3: Root_N-2R->C_2BrClFHILiNOPSSi->S
+ L3: Root_N-2R->C_N-2BrClFHILiNOPSSi->S
+"""
+)
+
diff --git a/input/kinetics/families/Cation_R_Recombination/rules.py b/input/kinetics/families/Cation_R_Recombination/rules.py
new file mode 100644
index 0000000000..8d5d60ed2b
--- /dev/null
+++ b/input/kinetics/families/Cation_R_Recombination/rules.py
@@ -0,0 +1,92 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_R_Recombination/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[33460.9,-0.743262,-0.00216677,8.22742e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 5 training reactions at node Root"""),
+ rank = 11,
+ shortDesc = """Marcus rule fitted to 5 training reactions at node Root""",
+ longDesc =
+"""
+Marcus rule fitted to 5 training reactions at node Root
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_2R->C",
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51487.7,-0.166019,-0.00176034,4.42738e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 2 training reactions at node Root_2R->C"""),
+ rank = 11,
+ shortDesc = """Marcus rule fitted to 2 training reactions at node Root_2R->C""",
+ longDesc =
+"""
+Marcus rule fitted to 2 training reactions at node Root_2R->C
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_N-2R->C",
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21443.1,-1.12809,-0.00243772,1.07608e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 3 training reactions at node Root_N-2R->C"""),
+ rank = 11,
+ shortDesc = """Marcus rule fitted to 3 training reactions at node Root_N-2R->C""",
+ longDesc =
+"""
+Marcus rule fitted to 3 training reactions at node Root_N-2R->C
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_2R->C_Ext-2C-R",
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51072.9,0.770449,0.00461441,-2.38037e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R"""),
+ rank = 11,
+ shortDesc = """Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R""",
+ longDesc =
+"""
+Marcus rule fitted to 1 training reactions at node Root_2R->C_Ext-2C-R
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R",
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[22140,-3.52755,-0.00528491,2.76922e-06], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R"""),
+ rank = 11,
+ shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R""",
+ longDesc =
+"""
+Marcus rule fitted to 1 training reactions at node Root_N-2R->C_Ext-2BrClFHILiNOPSSi-R
+""",
+)
+
+entry(
+ index = 6,
+ label = "Root_N-2R->C_2BrClFHILiNOPSSi->S",
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[20364.7,0.177444,-0.000702861,-3.39533e-08], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S"""),
+ rank = 11,
+ shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S""",
+ longDesc =
+"""
+Marcus rule fitted to 1 training reactions at node Root_N-2R->C_2BrClFHILiNOPSSi->S
+""",
+)
+
+entry(
+ index = 7,
+ label = "Root_N-2R->C_N-2BrClFHILiNOPSSi->S",
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21824.5,-0.0341626,-0.0013254,4.92966e-07], beta=(1.2e+10,'1/m'), wr=(0,'kJ/mol'), wp=(0,'kJ/mol'), lmbd_o=(0,'J/mol'), comment="""Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S"""),
+ rank = 11,
+ shortDesc = """Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S""",
+ longDesc =
+"""
+Marcus rule fitted to 1 training reactions at node Root_N-2R->C_N-2BrClFHILiNOPSSi->S
+""",
+)
+
diff --git a/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt b/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt
new file mode 100644
index 0000000000..d1060d8577
--- /dev/null
+++ b/input/kinetics/families/Cation_R_Recombination/training/dictionary.txt
@@ -0,0 +1,77 @@
+NH2
+multiplicity 2
+1 *2 N u1 p1 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+Li
+1 *1 Li u0 p0 c+1
+
+NH2Li
+1 *2 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 *1 Li u0 p0 c0 {1,S}
+
+C2H5
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+C2H5Li
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 *1 Li u0 p0 c0 {2,S}
+
+CH3
+multiplicity 2
+1 *2 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CH3Li
+1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 *1 Li u0 p0 c0 {1,S}
+
+CH3NH
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 N u1 p1 c0 {1,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+
+CH3NHLi
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 N u0 p1 c0 {1,S} {6,S} {7,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 *1 Li u0 p0 c0 {2,S}
+
+SH
+multiplicity 2
+1 *2 S u1 p2 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+SHLi
+1 *2 S u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 *1 Li u0 p0 c0 {1,S}
+
diff --git a/input/kinetics/families/Cation_R_Recombination/training/reactions.py b/input/kinetics/families/Cation_R_Recombination/training/reactions.py
new file mode 100644
index 0000000000..8a1fcec8cd
--- /dev/null
+++ b/input/kinetics/families/Cation_R_Recombination/training/reactions.py
@@ -0,0 +1,69 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Cation_R_Recombination/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 0,
+ label = "NH2 + Li <=> NH2Li",
+ degeneracy = 1.0,
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[21824.5,-0.0341626,-0.0013254,4.92966e-07], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')),
+ rank = 3,
+ longDesc =
+"""
+Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 1,
+ label = "C2H5 + Li <=> C2H5Li",
+ degeneracy = 1.0,
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51072.9,0.770449,0.00461441,-2.38037e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')),
+ rank = 3,
+ longDesc =
+"""
+Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 2,
+ label = "CH3 + Li <=> CH3Li",
+ degeneracy = 1.0,
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[51902.4,-1.10249,-0.00813508,3.26585e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')),
+ rank = 3,
+ longDesc =
+"""
+Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 3,
+ label = "CH3NH + Li <=> CH3NHLi",
+ degeneracy = 1.0,
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[22140,-3.52755,-0.00528491,2.76922e-06], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')),
+ rank = 3,
+ longDesc =
+"""
+Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 4,
+ label = "SH + Li <=> SHLi",
+ degeneracy = 1.0,
+ kinetics = Marcus(A=(1.73e+06,'m^3/(mol*s)'), n=2, lmbd_i_coefs=[20364.7,0.177444,-0.000702861,-3.39533e-08], beta=(1.2e+10,'m^-1'), wr=(0,'J/mol'), wp=(0,'J/mol'), lmbd_o=(0,'J/mol')),
+ rank = 3,
+ longDesc =
+"""
+Calculated using a geometric mean with the four point method at ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py
index e1c5d81fc9..a47bd3dc77 100644
--- a/input/kinetics/families/H_Abstraction/groups.py
+++ b/input/kinetics/families/H_Abstraction/groups.py
@@ -42,7 +42,7 @@
entry(
index = 3,
label = "C_quartet_H",
- group =
+ group =
"""
1 *1 C u3 p0 {2,S}
2 *2 H u0 p0 {1,S}
@@ -53,7 +53,7 @@
entry(
index = 4,
label = "C_doublet_H",
- group =
+ group =
"""
1 *1 C u1 p1 {2,S}
2 *2 H u0 p0 {1,S}
@@ -71,7 +71,7 @@
entry(
index = 6,
label = "CH2_triplet_H",
- group =
+ group =
"""
1 *1 Cs u2 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -83,7 +83,7 @@
entry(
index = 7,
label = "CH2_singlet_H",
- group =
+ group =
"""
1 *1 C u0 p1 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -95,7 +95,7 @@
entry(
index = 8,
label = "NH_triplet_H",
- group =
+ group =
"""
1 *1 N u2 p1 {2,S}
2 *2 H u0 {1,S}
@@ -106,7 +106,7 @@
entry(
index = 9,
label = "NH_singlet_H",
- group =
+ group =
"""
1 *1 N u0 p2 {2,S}
2 *2 H u0 {1,S}
@@ -117,7 +117,7 @@
entry(
index = 10,
label = "Xrad_H",
- group =
+ group =
"""
1 *1 R!H u1 {2,S}
2 *2 H u0 {1,S}
@@ -128,7 +128,7 @@
entry(
index = 11,
label = "C_rad_H",
- group =
+ group =
"""
1 *1 C u1 {2,S}
2 *2 H u0 {1,S}
@@ -139,7 +139,7 @@
entry(
index = 12,
label = "CH3_rad_H",
- group =
+ group =
"""
1 *1 Cs u1 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -152,7 +152,7 @@
entry(
index = 13,
label = "Cs/H2/OneDeN",
- group =
+ group =
"""
1 *1 C u1 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -165,7 +165,7 @@
entry(
index = 14,
label = "OH_rad_H",
- group =
+ group =
"""
1 *1 O u1 {2,S}
2 *2 H u0 {1,S}
@@ -176,7 +176,7 @@
entry(
index = 15,
label = "Srad_H",
- group =
+ group =
"""
1 *1 S u1 {2,S}
2 *2 H u0 {1,S}
@@ -187,7 +187,7 @@
entry(
index = 16,
label = "N3s_rad_H",
- group =
+ group =
"""
1 *1 N3s u1 {2,S}
2 *2 H u0 {1,S}
@@ -198,7 +198,7 @@
entry(
index = 17,
label = "NH2_rad_H",
- group =
+ group =
"""
1 *1 N3s u1 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -210,7 +210,7 @@
entry(
index = 18,
label = "N3s_rad_H_pri",
- group =
+ group =
"""
1 *1 N3s u1 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -222,7 +222,7 @@
entry(
index = 19,
label = "N3s_rad_H/H/NonDeN",
- group =
+ group =
"""
1 *1 N3s u1 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -245,7 +245,7 @@
entry(
index = 20,
label = "X_H",
- group =
+ group =
"""
1 *1 R u0 {2,S}
2 *2 H u0 {1,S}
@@ -256,7 +256,7 @@
entry(
index = 21,
label = "H2",
- group =
+ group =
"""
1 *1 H u0 {2,S}
2 *2 H u0 {1,S}
@@ -267,7 +267,7 @@
entry(
index = 22,
label = "Ct_H",
- group =
+ group =
"""
1 *1 Ct u0 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -279,7 +279,7 @@
entry(
index = 23,
label = "Ct/H/NonDeC",
- group =
+ group =
"""
1 *1 Ct u0 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -291,7 +291,7 @@
entry(
index = 24,
label = "Ct/H/NonDeN",
- group =
+ group =
"""
1 *1 Ct u0 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -303,7 +303,7 @@
entry(
index = 25,
label = "O_H",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -315,7 +315,7 @@
entry(
index = 26,
label = "O_pri",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -327,7 +327,7 @@
entry(
index = 27,
label = "O_sec",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -339,7 +339,7 @@
entry(
index = 28,
label = "O/H/NonDeC",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -351,7 +351,7 @@
entry(
index = 29,
label = "O/H/NonDeO",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -363,7 +363,7 @@
entry(
index = 30,
label = "H2O2",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 O u0 {1,S} {4,S}
@@ -376,7 +376,7 @@
entry(
index = 31,
label = "ROOH_pri",
- group =
+ group =
"""
1 C u0 {2,S} {4,S} {5,S} {6,S}
2 O u0 {1,S} {3,S}
@@ -392,7 +392,7 @@
entry(
index = 32,
label = "ROOH_sec",
- group =
+ group =
"""
1 C u0 {2,S} {4,S} {5,S} {6,S}
2 O u0 {1,S} {3,S}
@@ -408,7 +408,7 @@
entry(
index = 33,
label = "ROOH_ter",
- group =
+ group =
"""
1 *1 O u0 {2,S} {7,S}
2 O u0 {1,S} {3,S}
@@ -424,7 +424,7 @@
entry(
index = 34,
label = "O/H/NonDeN",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -436,7 +436,7 @@
entry(
index = 35,
label = "O/H/OneDe",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -448,7 +448,7 @@
entry(
index = 36,
label = "O/H/OneDeC",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -460,7 +460,7 @@
entry(
index = 37,
label = "O/H/OneDeN",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -472,7 +472,7 @@
entry(
index = 38,
label = "OSrad_O_H",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -484,7 +484,7 @@
entry(
index = 39,
label = "Orad_O_H",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -496,7 +496,7 @@
entry(
index = 40,
label = "Srad_O_H",
- group =
+ group =
"""
1 *1 O u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -508,7 +508,7 @@
entry(
index = 41,
label = "S_H",
- group =
+ group =
"""
1 *1 S u0 {2,S}
2 *2 H u0 {1,S}
@@ -519,7 +519,7 @@
entry(
index = 42,
label = "S_pri",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -531,7 +531,7 @@
entry(
index = 43,
label = "S/H/single",
- group =
+ group =
"""
1 *1 S u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -543,7 +543,7 @@
entry(
index = 44,
label = "S/H/NonDeC",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -555,7 +555,7 @@
entry(
index = 45,
label = "S/H/NonDeS",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -567,7 +567,7 @@
entry(
index = 46,
label = "S/H/NonDeN",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -579,7 +579,7 @@
entry(
index = 47,
label = "S/H/NonDeO",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -591,7 +591,7 @@
entry(
index = 48,
label = "S/H/OneDe",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -603,7 +603,7 @@
entry(
index = 49,
label = "S/H/Ct",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -615,7 +615,7 @@
entry(
index = 50,
label = "S/H/Cb",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -627,7 +627,7 @@
entry(
index = 51,
label = "S/H/CO",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -639,7 +639,7 @@
entry(
index = 52,
label = "S/H/Cd",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 Cd u0 {1,S} {4,D}
@@ -652,7 +652,7 @@
entry(
index = 53,
label = "S/H/CS",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 CS u0 {1,S} {4,D}
@@ -665,7 +665,7 @@
entry(
index = 54,
label = "S/H/Rad",
- group =
+ group =
"""
1 *1 S u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -677,7 +677,7 @@
entry(
index = 55,
label = "S/H/CRad",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -689,7 +689,7 @@
entry(
index = 56,
label = "S/H/SRad",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -701,7 +701,7 @@
entry(
index = 57,
label = "S/H/NRad",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -713,7 +713,7 @@
entry(
index = 58,
label = "S/H/ORad",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -725,7 +725,7 @@
entry(
index = 59,
label = "S/H/MulBondRad",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -737,7 +737,7 @@
entry(
index = 60,
label = "S/H/CORad",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -749,7 +749,7 @@
entry(
index = 61,
label = "S/H/CdRad",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -762,7 +762,7 @@
entry(
index = 62,
label = "S/H/CSRad",
- group =
+ group =
"""
1 *1 S2s u0 {2,S} {3,S}
2 *2 H u0 {1,S}
@@ -775,7 +775,7 @@
entry(
index = 63,
label = "S/H/double",
- group =
+ group =
"""
1 *1 S u0 p[0,1] {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -787,7 +787,7 @@
entry(
index = 64,
label = "S/H/double_val4",
- group =
+ group =
"""
1 *1 S u0 p1 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -799,7 +799,7 @@
entry(
index = 65,
label = "S/H/double_val4C",
- group =
+ group =
"""
1 *1 S u0 p1 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -811,7 +811,7 @@
entry(
index = 66,
label = "S/H/double_val4N",
- group =
+ group =
"""
1 *1 S u0 p1 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -823,7 +823,7 @@
entry(
index = 67,
label = "S/H/double_val4S",
- group =
+ group =
"""
1 *1 S u0 p1 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -835,7 +835,7 @@
entry(
index = 68,
label = "S/H/double_val4O",
- group =
+ group =
"""
1 *1 S u0 p1 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -847,7 +847,7 @@
entry(
index = 69,
label = "S/H/double_val6",
- group =
+ group =
"""
1 *1 S6d u0 p0 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -859,7 +859,7 @@
entry(
index = 70,
label = "S/H/double_val6C",
- group =
+ group =
"""
1 *1 S6d u0 p0 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -871,7 +871,7 @@
entry(
index = 71,
label = "S/H/double_val6N",
- group =
+ group =
"""
1 *1 S6d u0 p0 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -883,7 +883,7 @@
entry(
index = 72,
label = "S/H/double_val6S",
- group =
+ group =
"""
1 *1 S6d u0 p0 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -895,7 +895,7 @@
entry(
index = 73,
label = "S/H/double_val6O",
- group =
+ group =
"""
1 *1 S6d u0 p0 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -907,7 +907,7 @@
entry(
index = 74,
label = "S/H/twoDoubles",
- group =
+ group =
"""
1 *1 S6dd u0 p0 {2,S} {3,D} {4,D}
2 *2 H u0 {1,S}
@@ -920,7 +920,7 @@
entry(
index = 75,
label = "S/H/twoDoublesOO",
- group =
+ group =
"""
1 *1 S6dd u0 p0 {2,S} {3,D} {4,D}
2 *2 H u0 {1,S}
@@ -933,7 +933,7 @@
entry(
index = 76,
label = "S/H/triple",
- group =
+ group =
"""
1 *1 S u0 p[0,1] {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -945,7 +945,7 @@
entry(
index = 77,
label = "S/H/triple_val4",
- group =
+ group =
"""
1 *1 S u0 p1 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -957,7 +957,7 @@
entry(
index = 78,
label = "S/H/triple_val4C",
- group =
+ group =
"""
1 *1 S u0 p1 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -969,7 +969,7 @@
entry(
index = 79,
label = "S/H/triple_val4N",
- group =
+ group =
"""
1 *1 S u0 p1 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -981,7 +981,7 @@
entry(
index = 80,
label = "S/H/triple_val4S",
- group =
+ group =
"""
1 *1 S u0 p1 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -993,7 +993,7 @@
entry(
index = 81,
label = "S/H/triple_val6",
- group =
+ group =
"""
1 *1 S u0 p0 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -1005,7 +1005,7 @@
entry(
index = 82,
label = "S/H/triple_val6C",
- group =
+ group =
"""
1 *1 S u0 p0 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -1017,7 +1017,7 @@
entry(
index = 83,
label = "S/H/triple_val6N",
- group =
+ group =
"""
1 *1 S u0 p0 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -1029,7 +1029,7 @@
entry(
index = 84,
label = "S/H/triple_val6S",
- group =
+ group =
"""
1 *1 S u0 p0 {2,S} {3,T}
2 *2 H u0 {1,S}
@@ -1041,7 +1041,7 @@
entry(
index = 85,
label = "Cd_H",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 [C,N] u0 {1,D}
@@ -1054,7 +1054,7 @@
entry(
index = 86,
label = "Cd_pri",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 [Cd,N] u0 {1,D} {5,S}
@@ -1068,7 +1068,7 @@
entry(
index = 87,
label = "Cd/H2/NonDeC",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1082,7 +1082,7 @@
entry(
index = 88,
label = "Cd/H2/NonDeN",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 N3d u0 {1,D} {5,S}
@@ -1096,7 +1096,7 @@
entry(
index = 89,
label = "Cd_sec",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 [Cd,N] u0 {1,D} {5,S}
@@ -1110,7 +1110,7 @@
entry(
index = 90,
label = "Cd/H/NonDeC",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1124,7 +1124,7 @@
entry(
index = 91,
label = "Cd/H/NonDeO",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1138,7 +1138,7 @@
entry(
index = 92,
label = "Cd/H/NonDeS",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1152,7 +1152,7 @@
entry(
index = 93,
label = "Cd/H/NonDeN",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1166,7 +1166,7 @@
entry(
index = 94,
label = "Cd/H/OneDe",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1180,7 +1180,7 @@
entry(
index = 95,
label = "Cd/H/Ct",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1194,7 +1194,7 @@
entry(
index = 96,
label = "Cd/H/Cb",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1208,7 +1208,7 @@
entry(
index = 97,
label = "Cd/H/CO",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1222,7 +1222,7 @@
entry(
index = 98,
label = "Cd/H/Cd",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {6,S}
@@ -1237,7 +1237,7 @@
entry(
index = 99,
label = "Cd/H/CS",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1251,7 +1251,7 @@
entry(
index = 100,
label = "Cd/H/DeN",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S}
@@ -1265,7 +1265,7 @@
entry(
index = 101,
label = "Cd_allenic",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cdd u0 {1,D}
@@ -1278,7 +1278,7 @@
entry(
index = 102,
label = "Cd_Cdd/H2",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 Cdd u0 {1,D}
@@ -1291,7 +1291,7 @@
entry(
index = 103,
label = "Cb_H",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,B} {4,S}
2 [Cb,Cbf] u0 {1,B}
@@ -1304,7 +1304,7 @@
entry(
index = 104,
label = "CO_H",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 O u0 {1,D}
@@ -1317,7 +1317,7 @@
entry(
index = 105,
label = "CO_pri",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 O u0 {1,D}
@@ -1330,7 +1330,7 @@
entry(
index = 106,
label = "CO_sec",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 O u0 {1,D}
@@ -1343,7 +1343,7 @@
entry(
index = 107,
label = "CO/H/NonDe",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 O u0 {1,D}
@@ -1356,7 +1356,7 @@
entry(
index = 108,
label = "CO/H/Cs",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 O u0 {1,D}
@@ -1369,7 +1369,7 @@
entry(
index = 109,
label = "CO/H/Cs\Cs|Cs",
- group =
+ group =
"""
1 *1 C u0 {2,S} {4,D} {5,S}
2 Cs u0 {1,S} {3,S}
@@ -1384,7 +1384,7 @@
entry(
index = 110,
label = "CO/H/OneDe",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 O u0 {1,D}
@@ -1397,7 +1397,7 @@
entry(
index = 111,
label = "CS_H",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1410,7 +1410,7 @@
entry(
index = 112,
label = "CS_pri",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1423,7 +1423,7 @@
entry(
index = 113,
label = "CS_sec",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1436,7 +1436,7 @@
entry(
index = 114,
label = "CS/H/NonDeC",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1449,7 +1449,7 @@
entry(
index = 115,
label = "CS/H/NonDeO",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1462,7 +1462,7 @@
entry(
index = 116,
label = "CS/H/NonDeS",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1475,7 +1475,7 @@
entry(
index = 117,
label = "CS/H/OneDe",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1488,7 +1488,7 @@
entry(
index = 118,
label = "CS/H/Ct",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1501,7 +1501,7 @@
entry(
index = 119,
label = "CS/H/Cb",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1514,7 +1514,7 @@
entry(
index = 120,
label = "CS/H/CO",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1527,7 +1527,7 @@
entry(
index = 121,
label = "CS/H/Cd",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,D} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -1541,7 +1541,7 @@
entry(
index = 122,
label = "CS/H/CS",
- group =
+ group =
"""
1 *1 C u0 {2,D} {3,S} {4,S}
2 S u0 {1,D}
@@ -1555,7 +1555,7 @@
entry(
index = 123,
label = "Cs_H",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1569,7 +1569,7 @@
entry(
index = 124,
label = "C_methane",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1583,7 +1583,7 @@
entry(
index = 125,
label = "C_pri",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1597,7 +1597,7 @@
entry(
index = 126,
label = "C/H3/Cs",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1611,7 +1611,7 @@
entry(
index = 127,
label = "C/H3/Cs\H3",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S} {7,S} {8,S}
@@ -1628,7 +1628,7 @@
entry(
index = 128,
label = "C/H3/Cs\OneNonDe",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S} {7,S} {8,S}
@@ -1645,7 +1645,7 @@
entry(
index = 129,
label = "C/H3/Cs\H2\Cs",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S} {7,S} {8,S}
@@ -1662,7 +1662,7 @@
entry(
index = 130,
label = "C/H3/Cs\H2\Cs|O",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {4,S} {5,S}
2 *1 C u0 {1,S} {6,S} {7,S} {8,S}
@@ -1680,7 +1680,7 @@
entry(
index = 131,
label = "C/H3/Cs\H2\O",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S} {7,S} {8,S}
@@ -1697,7 +1697,7 @@
entry(
index = 132,
label = "C/H3/Cs\TwoNonDe",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S} {7,S} {8,S}
@@ -1714,7 +1714,7 @@
entry(
index = 133,
label = "C/H3/Cs\H\Cs\O",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S} {7,S} {8,S}
@@ -1731,7 +1731,7 @@
entry(
index = 134,
label = "C/H3/Cs\H\Cs\Cs|O",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S} {7,S} {8,S}
@@ -1749,7 +1749,7 @@
entry(
index = 135,
label = "C/H3/Cs\TwoDe",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S} {7,S} {8,S}
@@ -1766,7 +1766,7 @@
entry(
index = 136,
label = "1_methyl_CPD",
- group =
+ group =
"""
1 *1 Cs u0 {6,S} {7,S} {8,S} {9,S}
2 Cd u0 {3,D} {6,S}
@@ -1785,7 +1785,7 @@
entry(
index = 137,
label = "C/H3/O",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1799,7 +1799,7 @@
entry(
index = 138,
label = "C/H3/S",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1813,7 +1813,7 @@
entry(
index = 139,
label = "C/H3/OneDe",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1827,7 +1827,7 @@
entry(
index = 140,
label = "C/H3/Ct",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1841,7 +1841,7 @@
entry(
index = 141,
label = "C/H3/Cb",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1855,7 +1855,7 @@
entry(
index = 142,
label = "C/H3/CO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1869,7 +1869,7 @@
entry(
index = 143,
label = "C/H3/CS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -1883,7 +1883,7 @@
entry(
index = 144,
label = "C/H3/Cd",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -1898,7 +1898,7 @@
entry(
index = 145,
label = "2_methyl_CPD",
- group =
+ group =
"""
1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S}
2 Cd u0 {1,S} {3,D} {4,S}
@@ -1916,7 +1916,7 @@
entry(
index = 146,
label = "3_methyl_CPD",
- group =
+ group =
"""
1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S}
2 Cd u0 {1,S} {3,D} {4,S}
@@ -1934,7 +1934,7 @@
entry(
index = 147,
label = "C/H3/Cd\H_Cd\H2",
- group =
+ group =
"""
1 *1 C u0 {2,S} {4,S} {5,S} {6,S}
2 Cd u0 {1,S} {3,D} {7,S}
@@ -1952,7 +1952,7 @@
entry(
index = 148,
label = "C/H3/Cd\H_Cd\H\Cs",
- group =
+ group =
"""
1 *1 C u0 {2,S} {4,S} {5,S} {6,S}
2 Cd u0 {1,S} {3,D} {7,S}
@@ -1970,7 +1970,7 @@
entry(
index = 149,
label = "C/H3/Cd\Cs_Cd\H2",
- group =
+ group =
"""
1 *1 C u0 {2,S} {4,S} {5,S} {6,S}
2 Cd u0 {1,S} {3,D} {7,S}
@@ -1988,7 +1988,7 @@
entry(
index = 150,
label = "Cs/H3/NonDeN",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 N3s u0 {1,S}
@@ -2002,7 +2002,7 @@
entry(
index = 151,
label = "Cs/H3/OneDeN",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 [N3d,N5dc] u0 {1,S}
@@ -2016,7 +2016,7 @@
entry(
index = 152,
label = "C_sec",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2030,7 +2030,7 @@
entry(
index = 153,
label = "C/H2/NonDeC",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2044,7 +2044,7 @@
entry(
index = 154,
label = "C/H2/Cs/Cs\O",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S}
@@ -2059,7 +2059,7 @@
entry(
index = 155,
label = "C/H2/Cs/Cs\Cs|O",
- group =
+ group =
"""
1 *1 C u0 {2,S} {4,S} {5,S} {6,S}
2 Cs u0 {1,S} {3,S}
@@ -2075,7 +2075,7 @@
entry(
index = 156,
label = "C/H2/NonDeC_5ring",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {6,S} {7,S}
2 Cs u0 {1,S} {4,S}
@@ -2091,7 +2091,7 @@
entry(
index = 157,
label = "C/H2/NonDeC_5ring_fused6_1",
- group =
+ group =
"""
1 *1 C u0 {2,S} {4,S} {8,S} {9,S}
2 Cs u0 {1,S} {5,S} {6,S}
@@ -2109,7 +2109,7 @@
entry(
index = 158,
label = "C/H2/NonDeC_5ring_fused6_2",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {8,S} {9,S}
2 Cs u0 {1,S} {4,S} {6,S}
@@ -2127,7 +2127,7 @@
entry(
index = 159,
label = "C/H2/NonDeC_5ring_alpha6ring",
- group =
+ group =
"""
1 *1 C u0 {2,S} {4,S} {10,S} {11,S}
2 Cs u0 {1,S} {3,S} {6,S}
@@ -2147,7 +2147,7 @@
entry(
index = 160,
label = "C/H2/NonDeC_5ring_beta6ring",
- group =
+ group =
"""
1 *1 C u0 {4,S} {5,S} {10,S} {11,S}
2 Cs u0 {3,S} {4,S} {6,S}
@@ -2167,7 +2167,7 @@
entry(
index = 161,
label = "C/H2/Cs\H3/Cs\H3",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S} {7,S} {8,S}
@@ -2187,7 +2187,7 @@
entry(
index = 162,
label = "C/H2/NonDeO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2201,7 +2201,7 @@
entry(
index = 163,
label = "C/H2/CsO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2215,7 +2215,7 @@
entry(
index = 164,
label = "C/H2/Cs\Cs2/O",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {4,S} {6,S}
2 *1 C u0 {1,S} {5,S} {7,S} {8,S}
@@ -2239,7 +2239,7 @@
entry(
index = 165,
label = "C/H2/O2",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2253,7 +2253,7 @@
entry(
index = 166,
label = "C/H2/NonDeS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2267,7 +2267,7 @@
entry(
index = 167,
label = "C/H2/CsS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2281,7 +2281,7 @@
entry(
index = 168,
label = "C/H2/NonDeN",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2295,7 +2295,7 @@
entry(
index = 169,
label = "C/H2/OneDe",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2309,7 +2309,7 @@
entry(
index = 170,
label = "C/H2/OneDeC",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2323,7 +2323,7 @@
entry(
index = 171,
label = "C/H2/CtCs",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2337,7 +2337,7 @@
entry(
index = 172,
label = "C/H2/CbCs",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2351,7 +2351,7 @@
entry(
index = 173,
label = "C/H2/COCs",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2365,7 +2365,7 @@
entry(
index = 174,
label = "C/H2/CO\H/Cs\H3",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cs u0 {1,S} {6,S} {7,S} {8,S}
@@ -2384,7 +2384,7 @@
entry(
index = 175,
label = "C/H2/CdCs",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -2399,7 +2399,7 @@
entry(
index = 176,
label = "C/H2/Cd\H_Cd\H2/Cs\H3",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {5,S} {6,S}
2 Cs u0 {1,S} {7,S} {8,S} {9,S}
@@ -2420,7 +2420,7 @@
entry(
index = 177,
label = "C/H2/CSCs",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 CS u0 {1,S} {6,D}
@@ -2435,7 +2435,7 @@
entry(
index = 178,
label = "C/H2/OneDeO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2449,7 +2449,7 @@
entry(
index = 179,
label = "C/H2/OneDeS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2463,7 +2463,7 @@
entry(
index = 180,
label = "C/H2/CbS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2477,7 +2477,7 @@
entry(
index = 181,
label = "C/H2/CtS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2491,7 +2491,7 @@
entry(
index = 182,
label = "C/H2/CdS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -2506,7 +2506,7 @@
entry(
index = 183,
label = "C/H2/CSS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 CS u0 {1,S} {6,D}
@@ -2521,7 +2521,7 @@
entry(
index = 184,
label = "C/H2/TwoDe",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2535,7 +2535,7 @@
entry(
index = 185,
label = "C/H2/CtCt",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2549,7 +2549,7 @@
entry(
index = 186,
label = "C/H2/CtCb",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2563,7 +2563,7 @@
entry(
index = 187,
label = "C/H2/CtCO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2577,7 +2577,7 @@
entry(
index = 188,
label = "C/H2/CbCb",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2591,7 +2591,7 @@
entry(
index = 189,
label = "C/H2/CbCO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2605,7 +2605,7 @@
entry(
index = 190,
label = "C/H2/COCO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2619,7 +2619,7 @@
entry(
index = 191,
label = "C/H2/CdCt",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -2634,7 +2634,7 @@
entry(
index = 192,
label = "C/H2/CtCS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2649,7 +2649,7 @@
entry(
index = 193,
label = "C/H2/CdCb",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -2664,7 +2664,7 @@
entry(
index = 194,
label = "C/H2/CbCS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2679,7 +2679,7 @@
entry(
index = 195,
label = "C/H2/CdCO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -2694,7 +2694,7 @@
entry(
index = 196,
label = "C/H2/COCS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2709,7 +2709,7 @@
entry(
index = 197,
label = "C/H2/CdCd",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -2725,7 +2725,7 @@
entry(
index = 198,
label = "C/H2/CdCS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2741,7 +2741,7 @@
entry(
index = 199,
label = "C/H2/CSCS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2757,7 +2757,7 @@
entry(
index = 200,
label = "C_ter",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2771,7 +2771,7 @@
entry(
index = 201,
label = "C/H/NonDe",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2785,7 +2785,7 @@
entry(
index = 202,
label = "C/H/Cs3",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2799,7 +2799,7 @@
entry(
index = 203,
label = "C/H/Cs2/Cs\O",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {6,S}
2 Cs u0 {1,S} {5,S} {7,S} {8,S}
@@ -2823,7 +2823,7 @@
entry(
index = 204,
label = "C/H/Cs2/Cs\Cs|O",
- group =
+ group =
"""
1 *1 Cs u0 {2,S} {3,S} {4,S} {6,S}
2 Cs u0 {1,S} {5,S} {7,S} {8,S}
@@ -2849,7 +2849,7 @@
entry(
index = 205,
label = "C/H/Cs3_5ring",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {6,S} {7,S}
2 Cs u0 {1,S} {4,S}
@@ -2865,7 +2865,7 @@
entry(
index = 206,
label = "C/H/Cs3_5ring_fused6",
- group =
+ group =
"""
1 *1 C u0 {3,S} {4,S} {5,S} {8,S}
2 Cs u0 {3,S} {6,S} {7,S}
@@ -2882,7 +2882,7 @@
entry(
index = 207,
label = "C/H/Cs3_5ring_adj5",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {9,S}
2 Cs u0 {1,S} {5,S} {6,S}
@@ -2900,7 +2900,7 @@
entry(
index = 208,
label = "C/H/Cs2N",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2914,7 +2914,7 @@
entry(
index = 209,
label = "C/H/NDMustO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2928,7 +2928,7 @@
entry(
index = 210,
label = "C/H/Cs2O",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2942,7 +2942,7 @@
entry(
index = 211,
label = "C/H/CsO2",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2956,7 +2956,7 @@
entry(
index = 212,
label = "C/H/O3",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2970,7 +2970,7 @@
entry(
index = 213,
label = "C/H/NDMustS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2984,7 +2984,7 @@
entry(
index = 214,
label = "C/H/Cs2S",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -2998,7 +2998,7 @@
entry(
index = 215,
label = "C/H/CsS2",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3012,7 +3012,7 @@
entry(
index = 216,
label = "C/H/S3",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3026,7 +3026,7 @@
entry(
index = 217,
label = "C/H/NDMustOS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3040,7 +3040,7 @@
entry(
index = 218,
label = "C/H/CsOS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3054,7 +3054,7 @@
entry(
index = 219,
label = "C/H/OneDe",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3068,7 +3068,7 @@
entry(
index = 220,
label = "C/H/Cs2",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3082,7 +3082,7 @@
entry(
index = 221,
label = "C/H/Cs2Ct",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3096,7 +3096,7 @@
entry(
index = 222,
label = "C/H/Cs2Cb",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3110,7 +3110,7 @@
entry(
index = 223,
label = "C/H/Cs2CO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3124,7 +3124,7 @@
entry(
index = 224,
label = "C/H/Cs2Cd",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -3139,7 +3139,7 @@
entry(
index = 225,
label = "C/H/Cs2CS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 CS u0 {1,S} {6,D}
@@ -3154,7 +3154,7 @@
entry(
index = 226,
label = "C/H/CsO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3168,7 +3168,7 @@
entry(
index = 227,
label = "C/H/CsS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3182,7 +3182,7 @@
entry(
index = 228,
label = "C/H/CbCsS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3196,7 +3196,7 @@
entry(
index = 229,
label = "C/H/CtCsS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3210,7 +3210,7 @@
entry(
index = 230,
label = "C/H/CdCsS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -3225,7 +3225,7 @@
entry(
index = 231,
label = "C/H/CSCsS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 CS u0 {1,S} {6,D}
@@ -3240,7 +3240,7 @@
entry(
index = 232,
label = "C/H/OO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3254,7 +3254,7 @@
entry(
index = 233,
label = "C/H/OS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3268,7 +3268,7 @@
entry(
index = 234,
label = "C/H/SS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3282,7 +3282,7 @@
entry(
index = 235,
label = "C/H/TwoDe",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3296,7 +3296,7 @@
entry(
index = 236,
label = "C/H/Cs",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3310,7 +3310,7 @@
entry(
index = 237,
label = "C/H/CtCt",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3324,7 +3324,7 @@
entry(
index = 238,
label = "C/H/CtCb",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3338,7 +3338,7 @@
entry(
index = 239,
label = "C/H/CtCO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3352,7 +3352,7 @@
entry(
index = 240,
label = "C/H/CbCb",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3366,7 +3366,7 @@
entry(
index = 241,
label = "C/H/CbCO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3380,7 +3380,7 @@
entry(
index = 242,
label = "C/H/COCO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3394,7 +3394,7 @@
entry(
index = 243,
label = "C/H/CdCt",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -3409,7 +3409,7 @@
entry(
index = 244,
label = "C/H/CtCS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3424,7 +3424,7 @@
entry(
index = 245,
label = "C/H/CdCb",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -3439,7 +3439,7 @@
entry(
index = 246,
label = "C/H/CbCS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3453,7 +3453,7 @@
entry(
index = 247,
label = "C/H/CdCO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -3468,7 +3468,7 @@
entry(
index = 248,
label = "C/H/COCS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3483,7 +3483,7 @@
entry(
index = 249,
label = "C/H/CdCd",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 Cd u0 {1,S} {6,D}
@@ -3499,7 +3499,7 @@
entry(
index = 250,
label = "C/H/CdCS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3515,7 +3515,7 @@
entry(
index = 251,
label = "C/H/CSCS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3531,7 +3531,7 @@
entry(
index = 252,
label = "C/H/TDMustO",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3545,7 +3545,7 @@
entry(
index = 253,
label = "C/H/TDMustS",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3559,7 +3559,7 @@
entry(
index = 254,
label = "C/H/ThreeDe",
- group =
+ group =
"""
1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
2 *2 H u0 {1,S}
@@ -3573,7 +3573,7 @@
entry(
index = 255,
label = "N3_H",
- group =
+ group =
"""
1 *1 [N3s,N3d] u0 {2,S}
2 *2 H u0 {1,S}
@@ -3584,7 +3584,7 @@
entry(
index = 256,
label = "N3s_H",
- group =
+ group =
"""
1 *1 N3s u0 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -3597,7 +3597,7 @@
entry(
index = 257,
label = "NH3",
- group =
+ group =
"""
1 *1 N3s u0 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -3610,7 +3610,7 @@
entry(
index = 258,
label = "N3s_pri_H",
- group =
+ group =
"""
1 *1 N3s u0 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -3623,7 +3623,7 @@
entry(
index = 259,
label = "N3s/H2/NonDe",
- group =
+ group =
"""
1 *1 N3s u0 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -3636,7 +3636,7 @@
entry(
index = 260,
label = "N3s/H2/NonDeC",
- group =
+ group =
"""
1 *1 N3s u0 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -3649,7 +3649,7 @@
entry(
index = 261,
label = "N3s/H2/NonDeO",
- group =
+ group =
"""
1 *1 N3s u0 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -3662,7 +3662,7 @@
entry(
index = 262,
label = "N3s/H2/NonDeN",
- group =
+ group =
"""
1 *1 N3s u0 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -3675,7 +3675,7 @@
entry(
index = 263,
label = "N3s/H2/OneDe",
- group =
+ group =
"""
1 *1 N3s u0 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -3688,7 +3688,7 @@
entry(
index = 264,
label = "N3s/H2/OneDeN",
- group =
+ group =
"""
1 *1 N3s u0 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -3701,7 +3701,7 @@
entry(
index = 265,
label = "N3s_sec_H",
- group =
+ group =
"""
1 *1 N3s u0 {2,S} {3,S} {4,S}
2 *2 H u0 {1,S}
@@ -3714,7 +3714,7 @@
entry(
index = 266,
label = "N3d_H",
- group =
+ group =
"""
1 *1 N3d u0 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -3726,7 +3726,7 @@
entry(
index = 267,
label = "N3d/H/NonDe",
- group =
+ group =
"""
1 *1 N3d u0 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -3738,7 +3738,7 @@
entry(
index = 268,
label = "N3d/H/NonDeC",
- group =
+ group =
"""
1 Cd u0 {2,D} {3,S} {4,S}
2 *1 N3d u0 {1,D} {5,S}
@@ -3752,7 +3752,7 @@
entry(
index = 269,
label = "N3d/H/NonDeO",
- group =
+ group =
"""
1 *1 N3d u0 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -3764,7 +3764,7 @@
entry(
index = 270,
label = "N3d/H/NonDeN",
- group =
+ group =
"""
1 *1 N3d u0 {2,S} {3,D}
2 *2 H u0 {1,S}
@@ -3776,7 +3776,7 @@
entry(
index = 271,
label = "N3d/H/OneDe",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 Cdd u0 {1,D} {4,D}
@@ -3789,7 +3789,7 @@
entry(
index = 272,
label = "N3d/H/CddO",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 Cdd u0 {1,D} {4,D}
@@ -3802,7 +3802,7 @@
entry(
index = 273,
label = "N5_H",
- group =
+ group =
"""
1 *1 [N5sc,N5dc,N5ddc,N5tc,N5b] u0 p0 c+1 {2,S}
2 *2 H u0 {1,S}
@@ -3813,7 +3813,7 @@
entry(
index = 274,
label = "N5dc_H",
- group =
+ group =
"""
1 *1 N5dc u0 p0 c+1 {2,S}
2 *2 H u0 {1,S}
@@ -3824,7 +3824,7 @@
entry(
index = 275,
label = "N5dc/H/NonDeOO",
- group =
+ group =
"""
1 *1 N5dc u0 p0 c+1 {2,S} {3,S} {4,D}
2 *2 H u0 {1,S}
@@ -3837,7 +3837,7 @@
entry(
index = 276,
label = "HCl",
- group =
+ group =
"""
1 *1 Cl1s u0 {2,S}
2 *2 H u0 {1,S}
@@ -3855,7 +3855,7 @@
entry(
index = 278,
label = "C_quintet",
- group =
+ group =
"""
1 *3 C u4 p0
""",
@@ -3865,7 +3865,7 @@
entry(
index = 279,
label = "C_triplet",
- group =
+ group =
"""
1 *3 C u2 p1
""",
@@ -3882,7 +3882,7 @@
entry(
index = 281,
label = "N_atom_quartet",
- group =
+ group =
"""
1 *3 N u3 p1
""",
@@ -3892,7 +3892,7 @@
entry(
index = 282,
label = "N_atom_doublet",
- group =
+ group =
"""
1 *3 N u1 p2
""",
@@ -3902,7 +3902,7 @@
entry(
index = 283,
label = "CH_quartet",
- group =
+ group =
"""
1 *3 C u3 p0 {2,S}
2 H u0 p0 {1,S}
@@ -3913,7 +3913,7 @@
entry(
index = 284,
label = "CH_doublet",
- group =
+ group =
"""
1 *3 C u1 p1 {2,S}
2 H u0 {1,S}
@@ -3924,7 +3924,7 @@
entry(
index = 285,
label = "Y_1centerbirad",
- group =
+ group =
"""
1 *3 [Cs,Cd,CO,CS,O,S,N] u2
""",
@@ -3934,7 +3934,7 @@
entry(
index = 286,
label = "O_atom_triplet",
- group =
+ group =
"""
1 *3 O u2
""",
@@ -3944,7 +3944,7 @@
entry(
index = 287,
label = "S_atom_triplet",
- group =
+ group =
"""
1 *3 S u2
""",
@@ -3954,7 +3954,7 @@
entry(
index = 288,
label = "CH2_triplet",
- group =
+ group =
"""
1 *3 Cs u2 {2,S} {3,S}
2 H u0 {1,S}
@@ -3966,7 +3966,7 @@
entry(
index = 289,
label = "NH_triplet",
- group =
+ group =
"""
1 *3 N3s u2 {2,S}
2 H u0 {1,S}
@@ -3977,7 +3977,7 @@
entry(
index = 290,
label = "Y_rad",
- group =
+ group =
"""
1 *3 R u1
""",
@@ -3987,7 +3987,7 @@
entry(
index = 291,
label = "H_rad",
- group =
+ group =
"""
1 *3 H u1
""",
@@ -3997,7 +3997,7 @@
entry(
index = 292,
label = "Y_2centeradjbirad",
- group =
+ group =
"""
1 *3 [Ct,O2s,S2s] u1 {2,[S,T]}
2 [Ct,O2s,S2s] u1 {1,[S,T]}
@@ -4008,7 +4008,7 @@
entry(
index = 293,
label = "O2b",
- group =
+ group =
"""
1 *3 O2s u1 {2,S}
2 O2s u1 {1,S}
@@ -4019,7 +4019,7 @@
entry(
index = 294,
label = "S2b",
- group =
+ group =
"""
1 *3 S2s u1 p2 {2,S}
2 S2s u1 p2 {1,S}
@@ -4030,7 +4030,7 @@
entry(
index = 295,
label = "C2b",
- group =
+ group =
"""
1 *3 Ct u1 {2,T}
2 Ct u1 {1,T}
@@ -4041,7 +4041,7 @@
entry(
index = 296,
label = "Ct_rad",
- group =
+ group =
"""
1 *3 C u1 {2,T}
2 [C,N] u0 {1,T}
@@ -4052,7 +4052,7 @@
entry(
index = 297,
label = "Ct_rad/Ct",
- group =
+ group =
"""
1 *3 Ct u1 {2,T}
2 Ct u0 {1,T}
@@ -4063,7 +4063,7 @@
entry(
index = 298,
label = "Ct_rad/N",
- group =
+ group =
"""
1 *3 Ct u1 {2,T}
2 [N3t,N5tc] u0 {1,T}
@@ -4074,7 +4074,7 @@
entry(
index = 299,
label = "O_rad",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 R u0 {1,S}
@@ -4085,7 +4085,7 @@
entry(
index = 300,
label = "O_pri_rad",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 H u0 {1,S}
@@ -4096,7 +4096,7 @@
entry(
index = 301,
label = "O_sec_rad",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 R!H u0 {1,S}
@@ -4107,7 +4107,7 @@
entry(
index = 302,
label = "O_rad/NonDeC",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 Cs u0 {1,S}
@@ -4118,7 +4118,7 @@
entry(
index = 303,
label = "O_rad/Cs\H2\Cs|H|Cs2",
- group =
+ group =
"""
1 C u0 {2,S} {3,S} {4,S} {5,S}
2 C u0 {1,S} {7,S} {8,S} {9,S}
@@ -4141,7 +4141,7 @@
entry(
index = 304,
label = "O_rad/NonDeO",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 O u0 {1,S}
@@ -4152,7 +4152,7 @@
entry(
index = 305,
label = "OOC",
- group =
+ group =
"""
1 O u0 {2,S} {3,S}
2 *3 O u1 {1,S}
@@ -4164,7 +4164,7 @@
entry(
index = 306,
label = "O_rad/NonDeN",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 N3s u0 {1,S}
@@ -4175,7 +4175,7 @@
entry(
index = 307,
label = "O_rad/OneDe",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N3t,N5dc] u0 {1,S}
@@ -4186,7 +4186,7 @@
entry(
index = 308,
label = "O_rad/OneDeC",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -4197,7 +4197,7 @@
entry(
index = 309,
label = "O_rad/Cd",
- group =
+ group =
"""
1 Cd u0 {2,S} {3,D}
2 *3 O u1 {1,S}
@@ -4209,7 +4209,7 @@
entry(
index = 310,
label = "O_rad/Cd\H_Cd\H2",
- group =
+ group =
"""
1 Cd u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S} {6,S}
@@ -4224,7 +4224,7 @@
entry(
index = 311,
label = "O_rad/Cd\H_Cd\H\Cs",
- group =
+ group =
"""
1 Cd u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S} {6,S}
@@ -4239,7 +4239,7 @@
entry(
index = 312,
label = "O_rad/Cd\H_Cd\Cs2",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 Cd u0 {1,S} {3,D} {4,S}
@@ -4254,7 +4254,7 @@
entry(
index = 313,
label = "O_rad/Cd\Cs_Cd\H2",
- group =
+ group =
"""
1 Cd u0 {2,D} {3,S} {4,S}
2 Cd u0 {1,D} {5,S} {6,S}
@@ -4269,7 +4269,7 @@
entry(
index = 314,
label = "O_rad/Cd\Cs_Cd\H\Cs",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 Cd u0 {1,S} {3,D} {4,S}
@@ -4284,7 +4284,7 @@
entry(
index = 315,
label = "O_rad/Cd\Cs_Cd\Cs2",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 Cd u0 {1,S} {3,D} {4,S}
@@ -4299,7 +4299,7 @@
entry(
index = 316,
label = "O_rad/OneDeN",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 [N3d,N3t,N5dc] u0 {1,S}
@@ -4310,7 +4310,7 @@
entry(
index = 317,
label = "InChI=1S/NO3/c2-1(3)4",
- group =
+ group =
"""
1 *3 O2s u1 {2,S}
2 N5dc u0 {1,S} {3,D} {4,S}
@@ -4323,7 +4323,7 @@
entry(
index = 318,
label = "S_rad",
- group =
+ group =
"""
1 *3 S u1
""",
@@ -4333,7 +4333,7 @@
entry(
index = 319,
label = "S_pri_rad",
- group =
+ group =
"""
1 *3 S2s u1 {2,S}
2 H u0 {1,S}
@@ -4344,7 +4344,7 @@
entry(
index = 320,
label = "S_rad/single",
- group =
+ group =
"""
1 *3 S u1 {2,S}
2 R!H u0 {1,S}
@@ -4355,7 +4355,7 @@
entry(
index = 321,
label = "S_rad/NonDeC",
- group =
+ group =
"""
1 *3 S2s u1 {2,S}
2 Cs u0 {1,S}
@@ -4366,7 +4366,7 @@
entry(
index = 322,
label = "S_rad/NonDeS",
- group =
+ group =
"""
1 *3 S2s u1 {2,S}
2 S u0 {1,S}
@@ -4377,7 +4377,7 @@
entry(
index = 323,
label = "S_rad/NonDeN",
- group =
+ group =
"""
1 *3 S2s u1 {2,S}
2 N u0 p1 {1,S}
@@ -4388,7 +4388,7 @@
entry(
index = 324,
label = "S_rad/NonDeO",
- group =
+ group =
"""
1 *3 S2s u1 {2,S}
2 O u0 {1,S}
@@ -4399,7 +4399,7 @@
entry(
index = 325,
label = "S_rad/OneDe",
- group =
+ group =
"""
1 *3 S2s u1 {2,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -4410,7 +4410,7 @@
entry(
index = 326,
label = "S_rad/Ct",
- group =
+ group =
"""
1 *3 S2s u1 {2,S}
2 Ct u0 {1,S}
@@ -4421,7 +4421,7 @@
entry(
index = 327,
label = "S_rad/Cb",
- group =
+ group =
"""
1 *3 S2s u1 {2,S}
2 Cb u0 {1,S}
@@ -4432,7 +4432,7 @@
entry(
index = 328,
label = "S_rad/CO",
- group =
+ group =
"""
1 *3 S2s u1 {2,S}
2 CO u0 {1,S}
@@ -4443,7 +4443,7 @@
entry(
index = 329,
label = "S_rad/Cd",
- group =
+ group =
"""
1 Cd u0 {2,S} {3,D}
2 *3 S2s u1 {1,S}
@@ -4455,7 +4455,7 @@
entry(
index = 330,
label = "S_rad/CS",
- group =
+ group =
"""
1 *3 S2s u1 {2,S}
2 CS u0 {1,S} {3,D}
@@ -4467,7 +4467,7 @@
entry(
index = 331,
label = "S_rad/double",
- group =
+ group =
"""
1 *3 S u1 p[0,1] {2,D}
2 R!H u0 {1,D}
@@ -4478,7 +4478,7 @@
entry(
index = 332,
label = "S_rad/double_val4",
- group =
+ group =
"""
1 *3 S u1 p1 {2,D}
2 R!H u0 {1,D}
@@ -4489,7 +4489,7 @@
entry(
index = 333,
label = "S_rad/double_val4C",
- group =
+ group =
"""
1 *3 S u1 p1 {2,D}
2 C u0 {1,D}
@@ -4500,7 +4500,7 @@
entry(
index = 334,
label = "S_rad/double_val4N",
- group =
+ group =
"""
1 *3 S u1 p1 {2,D}
2 N u0 {1,D}
@@ -4511,7 +4511,7 @@
entry(
index = 335,
label = "S_rad/double_val4S",
- group =
+ group =
"""
1 *3 S u1 p1 {2,D}
2 S u0 {1,D}
@@ -4522,7 +4522,7 @@
entry(
index = 336,
label = "S_rad/double_val4O",
- group =
+ group =
"""
1 *3 S u1 p1 {2,D}
2 O u0 {1,D}
@@ -4533,7 +4533,7 @@
entry(
index = 337,
label = "S_rad/double_val6",
- group =
+ group =
"""
1 *3 [S6d,S6dc] u1 p0 {2,D}
2 R!H u0 {1,D}
@@ -4544,7 +4544,7 @@
entry(
index = 338,
label = "S_rad/double_val6C",
- group =
+ group =
"""
1 *3 [S6d,S6dc] u1 p0 {2,D}
2 C u0 {1,D}
@@ -4555,7 +4555,7 @@
entry(
index = 339,
label = "S_rad/double_val6N",
- group =
+ group =
"""
1 *3 [S6d,S6dc] u1 p0 {2,D}
2 N u0 {1,D}
@@ -4566,7 +4566,7 @@
entry(
index = 340,
label = "S_rad/double_val6S",
- group =
+ group =
"""
1 *3 [S6d,S6dc] u1 p0 {2,D}
2 S u0 {1,D}
@@ -4577,7 +4577,7 @@
entry(
index = 341,
label = "S_rad/double_val6O",
- group =
+ group =
"""
1 *3 [S6d,S6dc] u1 p0 {2,D}
2 O u0 {1,D}
@@ -4588,7 +4588,7 @@
entry(
index = 342,
label = "S_rad/twoDoubles",
- group =
+ group =
"""
1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D}
2 R!H u0 {1,D}
@@ -4600,7 +4600,7 @@
entry(
index = 343,
label = "S_rad/twoDoublesOO",
- group =
+ group =
"""
1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D}
2 O u0 {1,D}
@@ -4612,7 +4612,7 @@
entry(
index = 344,
label = "S_rad/triple",
- group =
+ group =
"""
1 *3 S u1 p[0,1] {2,T}
2 R!H u0 {1,T}
@@ -4623,7 +4623,7 @@
entry(
index = 345,
label = "S_rad/triple_val4",
- group =
+ group =
"""
1 *3 S u1 p1 {2,T}
2 R!H u0 {1,T}
@@ -4634,7 +4634,7 @@
entry(
index = 346,
label = "S_rad/triple_val4C",
- group =
+ group =
"""
1 *3 S u1 p1 {2,T}
2 C u0 {1,T}
@@ -4645,7 +4645,7 @@
entry(
index = 347,
label = "S_rad/triple_val4N",
- group =
+ group =
"""
1 *3 S u1 p1 {2,T}
2 N u0 {1,T}
@@ -4656,7 +4656,7 @@
entry(
index = 348,
label = "S_rad/triple_val4S",
- group =
+ group =
"""
1 *3 S u1 p1 {2,T}
2 S u0 p[0,1] {1,T}
@@ -4667,7 +4667,7 @@
entry(
index = 349,
label = "S_rad/triple_val6",
- group =
+ group =
"""
1 *3 S u1 p0 {2,T}
2 R!H u0 {1,T}
@@ -4678,7 +4678,7 @@
entry(
index = 350,
label = "S_rad/triple_val6C",
- group =
+ group =
"""
1 *3 S u1 p0 {2,T}
2 C u0 {1,T}
@@ -4689,7 +4689,7 @@
entry(
index = 351,
label = "S_rad/triple_val6N",
- group =
+ group =
"""
1 *3 S u1 p0 {2,T}
2 N u0 {1,T}
@@ -4700,7 +4700,7 @@
entry(
index = 352,
label = "S_rad/triple_val6S",
- group =
+ group =
"""
1 *3 S u1 p0 {2,T}
2 S u0 p[0,1] {1,T}
@@ -4711,7 +4711,7 @@
entry(
index = 353,
label = "Cd_rad",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 C u0 {1,D}
@@ -4723,7 +4723,7 @@
entry(
index = 354,
label = "Cd_pri_rad",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 Cd u0 {1,D} {4,S}
@@ -4736,7 +4736,7 @@
entry(
index = 355,
label = "Cd_Cd\H2_pri_rad",
- group =
+ group =
"""
1 Cd u0 {2,D} {3,S} {4,S}
2 *3 C u1 {1,D} {5,S}
@@ -4750,7 +4750,7 @@
entry(
index = 356,
label = "Cd_Cd\H\Cs_pri_rad",
- group =
+ group =
"""
1 Cd u0 {2,D} {3,S} {4,S}
2 *3 C u1 {1,D} {5,S}
@@ -4764,7 +4764,7 @@
entry(
index = 357,
label = "Cd_Cd\H\Cs|H2|Cs_pri_rad",
- group =
+ group =
"""
1 Cs u0 {2,S} {4,S} {5,S} {6,S}
2 Cd u0 {1,S} {3,D} {7,S}
@@ -4781,7 +4781,7 @@
entry(
index = 358,
label = "Cd_Cd\Cs2_pri_rad",
- group =
+ group =
"""
1 Cd u0 {2,D} {3,S} {4,S}
2 *3 Cd u1 {1,D} {5,S}
@@ -4795,7 +4795,7 @@
entry(
index = 359,
label = "Cd_sec_rad",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {4,S}
@@ -4808,7 +4808,7 @@
entry(
index = 360,
label = "Cd_rad/NonDeC",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {4,S}
@@ -4821,7 +4821,7 @@
entry(
index = 361,
label = "Cd_Cd\H2_rad/Cs",
- group =
+ group =
"""
1 Cd u0 {2,D} {3,S} {4,S}
2 *3 Cd u1 {1,D} {5,S}
@@ -4835,7 +4835,7 @@
entry(
index = 362,
label = "Cd_Cd\H\Cs_rad/Cs",
- group =
+ group =
"""
1 Cs u0 {3,S} {4,S} {5,S} {6,S}
2 Cd u0 {3,D} {7,S} {8,S}
@@ -4852,7 +4852,7 @@
entry(
index = 363,
label = "Cd_rad/NonDeO",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {4,S}
@@ -4865,7 +4865,7 @@
entry(
index = 364,
label = "Cd_rad/NonDeS",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {4,S}
@@ -4878,7 +4878,7 @@
entry(
index = 365,
label = "Cd_rad/NonDeN",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {4,S}
@@ -4891,7 +4891,7 @@
entry(
index = 366,
label = "Cd_rad/OneDe",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {4,S}
@@ -4904,7 +4904,7 @@
entry(
index = 367,
label = "Cd_rad/Ct",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {4,S}
@@ -4917,7 +4917,7 @@
entry(
index = 368,
label = "Cd_rad/Cb",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {4,S}
@@ -4930,7 +4930,7 @@
entry(
index = 369,
label = "Cd_rad/CO",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {4,S}
@@ -4943,7 +4943,7 @@
entry(
index = 370,
label = "Cd_rad/Cd",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {5,S}
@@ -4957,7 +4957,7 @@
entry(
index = 371,
label = "Cd_rad/CS",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cd u0 {1,D} {5,S}
@@ -4971,7 +4971,7 @@
entry(
index = 372,
label = "Cd_allenic_rad",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cdd u0 {1,D}
@@ -4983,7 +4983,7 @@
entry(
index = 373,
label = "Cd_Cdd_rad/H",
- group =
+ group =
"""
1 *3 Cd u1 {2,D} {3,S}
2 Cdd u0 {1,D}
@@ -4995,7 +4995,7 @@
entry(
index = 374,
label = "Cb_rad",
- group =
+ group =
"""
1 *3 Cb u1 {2,B} {3,B}
2 [Cb,Cbf] u0 {1,B}
@@ -5007,7 +5007,7 @@
entry(
index = 375,
label = "CO_rad",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 O u0 {1,D}
@@ -5019,7 +5019,7 @@
entry(
index = 376,
label = "CO_pri_rad",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 O u0 {1,D}
@@ -5031,7 +5031,7 @@
entry(
index = 377,
label = "CO_sec_rad",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 O u0 {1,D}
@@ -5043,7 +5043,7 @@
entry(
index = 378,
label = "CO_rad/NonDe",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 O u0 {1,D}
@@ -5055,7 +5055,7 @@
entry(
index = 379,
label = "CO_rad/Cs",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 O u0 {1,D}
@@ -5067,7 +5067,7 @@
entry(
index = 380,
label = "CO_rad/OneDe",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 O u0 {1,D}
@@ -5079,7 +5079,7 @@
entry(
index = 381,
label = "CS_rad",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5091,7 +5091,7 @@
entry(
index = 382,
label = "CS_pri_rad",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5103,7 +5103,7 @@
entry(
index = 383,
label = "CS_sec_rad",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5115,7 +5115,7 @@
entry(
index = 384,
label = "CS_rad/NonDe",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5127,7 +5127,7 @@
entry(
index = 385,
label = "CS_rad/Cs",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5139,7 +5139,7 @@
entry(
index = 386,
label = "CS_rad/O",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5151,7 +5151,7 @@
entry(
index = 387,
label = "CS_rad/S",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5163,7 +5163,7 @@
entry(
index = 388,
label = "CS_rad/OneDe",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5175,7 +5175,7 @@
entry(
index = 389,
label = "CS_rad/Ct",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5187,7 +5187,7 @@
entry(
index = 390,
label = "CS_rad/Cb",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5199,7 +5199,7 @@
entry(
index = 391,
label = "CS_rad/CO",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5211,7 +5211,7 @@
entry(
index = 392,
label = "CS_rad/Cd",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,D}
2 Cd u0 {1,S} {4,D}
@@ -5224,7 +5224,7 @@
entry(
index = 393,
label = "CS_rad/CS",
- group =
+ group =
"""
1 *3 C u1 {2,D} {3,S}
2 S u0 {1,D}
@@ -5237,7 +5237,7 @@
entry(
index = 394,
label = "Cs_rad",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 R u0 {1,S}
@@ -5250,7 +5250,7 @@
entry(
index = 395,
label = "C_methyl",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5263,7 +5263,7 @@
entry(
index = 396,
label = "C_pri_rad",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5276,7 +5276,7 @@
entry(
index = 397,
label = "C_rad/H2/Cs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5289,7 +5289,7 @@
entry(
index = 398,
label = "C_rad/H2/Cs\H3",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {4,S} {5,S}
2 *3 C u1 {1,S} {6,S} {7,S}
@@ -5305,7 +5305,7 @@
entry(
index = 399,
label = "C_rad/H2/Cs\Cs2\O",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {4,S} {5,S}
2 *3 C u1 {1,S} {6,S} {7,S}
@@ -5321,7 +5321,7 @@
entry(
index = 400,
label = "C_rad/H2/Cs\H\Cs\Cs|O",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {4,S} {5,S}
2 *3 C u1 {1,S} {6,S} {7,S}
@@ -5338,7 +5338,7 @@
entry(
index = 401,
label = "C_rad/H2/Cs\H\Cs|Cs\O",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {4,S} {5,S}
2 *3 C u1 {1,S} {6,S} {7,S}
@@ -5355,7 +5355,7 @@
entry(
index = 402,
label = "C_rad/H2/Cs\H2\Cs|Cs|O",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {4,S} {5,S}
2 *3 C u1 {1,S} {8,S} {9,S}
@@ -5373,7 +5373,7 @@
entry(
index = 403,
label = "C_rad/H2/Cs\H2\Cs|Cs#O",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {5,S} {6,S}
2 *3 C u1 {1,S} {7,S} {8,S}
@@ -5391,7 +5391,7 @@
entry(
index = 404,
label = "C_rad/H2/Ct",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5404,7 +5404,7 @@
entry(
index = 405,
label = "C_rad/H2/Cb",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5417,7 +5417,7 @@
entry(
index = 406,
label = "C_rad/H2/CO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5430,7 +5430,7 @@
entry(
index = 407,
label = "C_rad/H2/CS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5443,7 +5443,7 @@
entry(
index = 408,
label = "C_rad/H2/O",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5456,7 +5456,7 @@
entry(
index = 409,
label = "C_rad/H2/S",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5469,7 +5469,7 @@
entry(
index = 410,
label = "C_rad/H2/Cd",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 C u0 {1,S} {5,D}
@@ -5483,7 +5483,7 @@
entry(
index = 411,
label = "C_rad/H2/Cd\H_Cd\H2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {4,S} {5,S}
2 C u0 {1,S} {3,D} {6,S}
@@ -5498,7 +5498,7 @@
entry(
index = 412,
label = "C_rad/H2/Cd\Cs_Cd\H2",
- group =
+ group =
"""
1 C u0 {2,S} {5,S} {6,S} {7,S}
2 C u0 {1,S} {3,D} {4,S}
@@ -5518,7 +5518,7 @@
entry(
index = 413,
label = "C_rad/H2/N",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5531,7 +5531,7 @@
entry(
index = 414,
label = "C_sec_rad",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5544,7 +5544,7 @@
entry(
index = 415,
label = "C_rad/H/NonDeC",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5557,7 +5557,7 @@
entry(
index = 416,
label = "C_rad/H/NonDeC_5ring_fused6_1",
- group =
+ group =
"""
1 Cs u0 {3,S} {4,S} {6,S}
2 Cs u0 {4,S} {5,S} {7,S}
@@ -5574,7 +5574,7 @@
entry(
index = 417,
label = "C_rad/H/NonDeC_5ring_fused6_2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {8,S}
2 Cs u0 {1,S} {4,S} {6,S}
@@ -5591,7 +5591,7 @@
entry(
index = 418,
label = "C_rad/H/Cs\H3/Cs\H3",
- group =
+ group =
"""
1 Cs u0 {3,S} {4,S} {5,S} {6,S}
2 Cs u0 {3,S} {7,S} {8,S} {9,S}
@@ -5610,7 +5610,7 @@
entry(
index = 419,
label = "C_rad/H/NonDeC_5ring_alpha6ring",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {5,S}
2 Cs u0 {1,S} {4,S} {7,S}
@@ -5629,7 +5629,7 @@
entry(
index = 420,
label = "C_rad/H/NonDeC_5ring_beta6ring",
- group =
+ group =
"""
1 Cs u0 {2,S} {4,S} {6,S}
2 Cs u0 {1,S} {5,S} {7,S}
@@ -5648,7 +5648,7 @@
entry(
index = 421,
label = "C_rad/H/Cs\H2\CO/Cs",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {4,S} {5,S}
2 *3 C u1 {1,S} {6,S} {7,S}
@@ -5664,7 +5664,7 @@
entry(
index = 422,
label = "C_rad/H/Cs\H2\Cs/Cs\H2\O",
- group =
+ group =
"""
1 Cs u0 {3,S} {4,S} {6,S} {7,S}
2 Cs u0 {4,S} {5,S} {11,S} {12,S}
@@ -5687,7 +5687,7 @@
entry(
index = 423,
label = "C_rad/H/Cs\H\Cs\O/Cs",
- group =
+ group =
"""
1 Cs u0 {2,S} {4,S} {5,S} {6,S}
2 Cs u0 {1,S} {7,S} {8,S} {9,S}
@@ -5710,7 +5710,7 @@
entry(
index = 424,
label = "C_rad/H/Cs\H2\Cs|O/Cs",
- group =
+ group =
"""
1 Cs u0 {2,S} {4,S} {6,S} {7,S}
2 C u0 {1,S} {5,S} {8,S} {9,S}
@@ -5733,7 +5733,7 @@
entry(
index = 425,
label = "C_rad/H/NonDeO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5746,7 +5746,7 @@
entry(
index = 426,
label = "C_rad/H/CsO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5759,7 +5759,7 @@
entry(
index = 427,
label = "C_rad/H/Cs\H2\Cs/O",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {4,S} {5,S}
2 *3 C u1 {1,S} {6,S} {7,S}
@@ -5775,7 +5775,7 @@
entry(
index = 428,
label = "C_rad/H/Cs\H2\Cs|H2|Cs/O",
- group =
+ group =
"""
1 Cs u0 {2,S} {3,S} {6,S} {7,S}
2 Cs u0 {1,S} {4,S} {8,S} {9,S}
@@ -5798,7 +5798,7 @@
entry(
index = 429,
label = "C_rad/H/Cs\H\Cs2/O",
- group =
+ group =
"""
1 Cs u0 {2,S} {4,S} {5,S} {6,S}
2 *3 C u1 {1,S} {3,S} {7,S}
@@ -5815,7 +5815,7 @@
entry(
index = 430,
label = "C_rad/H/O2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5828,7 +5828,7 @@
entry(
index = 431,
label = "C_rad/H/NonDeS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5841,7 +5841,7 @@
entry(
index = 432,
label = "C_rad/H/CsS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5854,7 +5854,7 @@
entry(
index = 433,
label = "C_rad/H/S2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5867,7 +5867,7 @@
entry(
index = 434,
label = "C_rad/H/NonDeCN",
- group =
+ group =
"""
1 *3 Cs u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5880,7 +5880,7 @@
entry(
index = 435,
label = "C_rad/H/NonDeON",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5893,7 +5893,7 @@
entry(
index = 436,
label = "C_rad/H/NonDeNN",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5906,7 +5906,7 @@
entry(
index = 437,
label = "C_rad/H/OneDe",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5919,7 +5919,7 @@
entry(
index = 438,
label = "C_rad/H/OneDeC",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5932,7 +5932,7 @@
entry(
index = 439,
label = "C_rad/H/CtCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5945,7 +5945,7 @@
entry(
index = 440,
label = "C_rad/H/CbCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5958,7 +5958,7 @@
entry(
index = 441,
label = "C_rad/H/CO/Cs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -5971,7 +5971,7 @@
entry(
index = 442,
label = "C_rad/H/CO\H/Cs\H3",
- group =
+ group =
"""
1 Cs u0 {2,S} {4,S} {5,S} {6,S}
2 *3 C u1 {1,S} {3,S} {7,S}
@@ -5989,7 +5989,7 @@
entry(
index = 443,
label = "C_rad/H/CdCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6003,7 +6003,7 @@
entry(
index = 444,
label = "C_rad/H/CSCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6016,7 +6016,7 @@
entry(
index = 445,
label = "C_rad/H/OneDeO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6029,7 +6029,7 @@
entry(
index = 446,
label = "C_rad/H/OneDeS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6042,7 +6042,7 @@
entry(
index = 447,
label = "C_rad/H/CtS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6055,7 +6055,7 @@
entry(
index = 448,
label = "C_rad/H/CbS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6068,7 +6068,7 @@
entry(
index = 449,
label = "C_rad/H/CdS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6082,7 +6082,7 @@
entry(
index = 450,
label = "C_rad/H/CSS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 CS u0 {1,S} {5,D}
@@ -6096,7 +6096,7 @@
entry(
index = 451,
label = "C_rad/H/OneDeN",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6109,7 +6109,7 @@
entry(
index = 452,
label = "C_rad/H/TwoDe",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6122,7 +6122,7 @@
entry(
index = 453,
label = "C_rad/H/CtCt",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6135,7 +6135,7 @@
entry(
index = 454,
label = "C_rad/H/CtCb",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6148,7 +6148,7 @@
entry(
index = 455,
label = "C_rad/H/CtCO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6161,7 +6161,7 @@
entry(
index = 456,
label = "C_rad/H/CbCb",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6174,7 +6174,7 @@
entry(
index = 457,
label = "C_rad/H/CbCO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6187,7 +6187,7 @@
entry(
index = 458,
label = "C_rad/H/COCO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6200,7 +6200,7 @@
entry(
index = 459,
label = "C_rad/H/CdCt",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6214,7 +6214,7 @@
entry(
index = 460,
label = "C_rad/H/CtCS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6228,7 +6228,7 @@
entry(
index = 461,
label = "C_rad/H/CdCb",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6242,7 +6242,7 @@
entry(
index = 462,
label = "C_rad/H/CbCS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6256,7 +6256,7 @@
entry(
index = 463,
label = "C_rad/H/CdCO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6270,7 +6270,7 @@
entry(
index = 464,
label = "C_rad/H/COCS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6283,7 +6283,7 @@
entry(
index = 465,
label = "C_rad/H/CdCd",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6298,7 +6298,7 @@
entry(
index = 466,
label = "C_rad/H/CdCS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6313,7 +6313,7 @@
entry(
index = 467,
label = "C_rad/H/CSCS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -6328,7 +6328,7 @@
entry(
index = 468,
label = "C_ter_rad",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 R!H u0 {1,S}
@@ -6341,7 +6341,7 @@
entry(
index = 469,
label = "C_rad/NonDe",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cs,O,S] u0 {1,S}
@@ -6354,7 +6354,7 @@
entry(
index = 470,
label = "C_rad/Cs3",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cs u0 {1,S}
@@ -6367,7 +6367,7 @@
entry(
index = 471,
label = "C_rad/Cs2/Cs\O",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cs u0 {1,S} {5,S}
@@ -6381,7 +6381,7 @@
entry(
index = 472,
label = "C_rad/Cs3_5ring_fused6",
- group =
+ group =
"""
1 *3 C u1 {3,S} {4,S} {5,S}
2 Cs u0 {3,S} {6,S} {7,S}
@@ -6397,7 +6397,7 @@
entry(
index = 473,
label = "C_rad/Cs3_5ring_adj5",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cs u0 {1,S} {5,S} {6,S}
@@ -6414,7 +6414,7 @@
entry(
index = 474,
label = "C_rad/NDMustO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 O u0 {1,S}
@@ -6427,7 +6427,7 @@
entry(
index = 475,
label = "C_rad/Cs2O",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 O u0 {1,S}
@@ -6440,7 +6440,7 @@
entry(
index = 476,
label = "C_rad/OOH/Cs/Cs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 O u0 {1,S} {5,S}
@@ -6454,7 +6454,7 @@
entry(
index = 477,
label = "C_rad/O/Cs/Cs\Cs",
- group =
+ group =
"""
1 Cs u0 {2,S} {4,S} {6,S} {7,S}
2 C u0 {1,S} {8,S} {9,S} {10,S}
@@ -6477,7 +6477,7 @@
entry(
index = 478,
label = "C_rad/CsO2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 O u0 {1,S}
@@ -6490,7 +6490,7 @@
entry(
index = 479,
label = "C_rad/O3",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 O u0 {1,S}
@@ -6503,7 +6503,7 @@
entry(
index = 480,
label = "C_rad/NDMustS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 S u0 {1,S}
@@ -6516,7 +6516,7 @@
entry(
index = 481,
label = "C_rad/Cs2S",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 S u0 {1,S}
@@ -6529,7 +6529,7 @@
entry(
index = 482,
label = "C_rad/CsS2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 S u0 {1,S}
@@ -6542,7 +6542,7 @@
entry(
index = 483,
label = "C_rad/S3",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 S u0 {1,S}
@@ -6555,7 +6555,7 @@
entry(
index = 484,
label = "C_rad/OneDe",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -6568,7 +6568,7 @@
entry(
index = 485,
label = "C_rad/Cs2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -6581,7 +6581,7 @@
entry(
index = 486,
label = "C_rad/CtCs2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -6594,7 +6594,7 @@
entry(
index = 487,
label = "C_rad/CbCs2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -6607,7 +6607,7 @@
entry(
index = 488,
label = "C_rad/COCs2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 CO u0 {1,S}
@@ -6620,7 +6620,7 @@
entry(
index = 489,
label = "C_rad/CdCs2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6634,7 +6634,7 @@
entry(
index = 490,
label = "C_rad/CSCs2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 CS u0 {1,S}
@@ -6647,7 +6647,7 @@
entry(
index = 491,
label = "C_rad/CsO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -6660,7 +6660,7 @@
entry(
index = 492,
label = "C_rad/CsS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -6673,7 +6673,7 @@
entry(
index = 493,
label = "C_rad/CtCsS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -6686,7 +6686,7 @@
entry(
index = 494,
label = "C_rad/CbCsS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -6699,7 +6699,7 @@
entry(
index = 495,
label = "C_rad/CdCsS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6713,7 +6713,7 @@
entry(
index = 496,
label = "C_rad/CSCsS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 CS u0 {1,S}
@@ -6726,7 +6726,7 @@
entry(
index = 497,
label = "C_rad/O2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -6739,7 +6739,7 @@
entry(
index = 498,
label = "C_rad/OS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -6752,7 +6752,7 @@
entry(
index = 499,
label = "C_rad/S2",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -6765,7 +6765,7 @@
entry(
index = 500,
label = "C_rad/TwoDe",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -6778,7 +6778,7 @@
entry(
index = 501,
label = "C_rad/Cs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -6791,7 +6791,7 @@
entry(
index = 502,
label = "C_rad/CtCtCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -6804,7 +6804,7 @@
entry(
index = 503,
label = "C_rad/CtCbCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -6817,7 +6817,7 @@
entry(
index = 504,
label = "C_rad/CtCOCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -6830,7 +6830,7 @@
entry(
index = 505,
label = "C_rad/CbCbCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -6843,7 +6843,7 @@
entry(
index = 506,
label = "C_rad/CbCOCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -6856,7 +6856,7 @@
entry(
index = 507,
label = "C_rad/COCOCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 CO u0 {1,S}
@@ -6869,7 +6869,7 @@
entry(
index = 508,
label = "C_rad/CdCtCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6883,7 +6883,7 @@
entry(
index = 509,
label = "C_rad/CtCSCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -6896,7 +6896,7 @@
entry(
index = 510,
label = "C_rad/CdCbCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6910,7 +6910,7 @@
entry(
index = 511,
label = "C_rad/CbCSCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -6923,7 +6923,7 @@
entry(
index = 512,
label = "C_rad/CdCOCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6937,7 +6937,7 @@
entry(
index = 513,
label = "C_rad/COCSCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 CO u0 {1,S}
@@ -6950,7 +6950,7 @@
entry(
index = 514,
label = "C_rad/CdCdCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6965,7 +6965,7 @@
entry(
index = 515,
label = "C_rad/CdCSCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -6979,7 +6979,7 @@
entry(
index = 516,
label = "C_rad/CSCSCs",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 CS u0 {1,S}
@@ -6992,7 +6992,7 @@
entry(
index = 517,
label = "C_rad/TDMustO",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -7005,7 +7005,7 @@
entry(
index = 518,
label = "C_rad/TDMustS",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -7018,7 +7018,7 @@
entry(
index = 519,
label = "C_rad/ThreeDe",
- group =
+ group =
"""
1 *3 C u1 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -7031,7 +7031,7 @@
entry(
index = 520,
label = "N3_rad",
- group =
+ group =
"""
1 *3 [N3s,N3d] u1
""",
@@ -7041,7 +7041,7 @@
entry(
index = 521,
label = "N3s_rad",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 R u[0,1] {1,S}
@@ -7053,7 +7053,7 @@
entry(
index = 522,
label = "NH2_rad",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 H u0 {1,S}
@@ -7065,7 +7065,7 @@
entry(
index = 523,
label = "N3s_rad_pri",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 H u0 {1,S}
@@ -7077,7 +7077,7 @@
entry(
index = 524,
label = "N3s_rad_sec",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 R!H u0 {1,S}
@@ -7089,7 +7089,7 @@
entry(
index = 525,
label = "N3d_rad",
- group =
+ group =
"""
1 *3 N3d u1 {2,D}
2 R!H u0 {1,D}
@@ -7100,7 +7100,7 @@
entry(
index = 526,
label = "N3d_rad/OneDe",
- group =
+ group =
"""
1 *3 N3d u1 {2,D}
2 [Cd,Cdd] u0 {1,D}
@@ -7111,7 +7111,7 @@
entry(
index = 527,
label = "N3d_rad/OneDeC",
- group =
+ group =
"""
1 *3 N3d u1 {2,D}
2 Cdd u0 {1,D}
@@ -7122,7 +7122,7 @@
entry(
index = 528,
label = "N3d_rad/OneDeCdd_O",
- group =
+ group =
"""
1 Cdd u0 {2,D} {3,D}
2 *3 N3d u1 {1,D}
@@ -7134,7 +7134,7 @@
entry(
index = 529,
label = "N5_rad",
- group =
+ group =
"""
1 *3 [N5sc,N5dc,N5tc] u1
""",
@@ -7144,7 +7144,7 @@
entry(
index = 530,
label = "N5dc_rad",
- group =
+ group =
"""
1 *3 N5dc u1
""",
@@ -7154,7 +7154,7 @@
entry(
index = 531,
label = "Cl_rad",
- group =
+ group =
"""
1 *3 Cl1s u1
""",
@@ -7182,6 +7182,16 @@
kinetics = None,
)
+entry(
+ index = 534,
+ label = "Li_rad",
+ group =
+"""
+1 *3 Li u1
+""",
+ kinetics = None,
+)
+
tree(
"""
L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H
@@ -7719,19 +7729,20 @@
L4: N5dc_rad
L3: Cl_rad
L3: I_rad
+ L3: Li_rad
"""
)
forbidden(
label = "disprop1_OS_rad",
- group =
+ group =
"""
1 *1 [C,N] u0 {2,S} {3,S}
2 [O,S] u1 {1,S}
3 *2 H u0 {1,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't O or S.
""",
@@ -7739,14 +7750,14 @@
forbidden(
label = "disprop1_base_case",
- group =
+ group =
"""
1 *1 R u0 {2,S} {3,S}
2 [C,N] u1 {1,S}
3 *2 H u0 {1,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
Generally, we'd like to forbid `HR[R.]` from reacting here (`.` marks a radical), since this is a disprop reaction.
However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO`
@@ -7757,14 +7768,14 @@
forbidden(
label = "disprop1_hyperS_H",
- group =
+ group =
"""
1 *1 S u0 p[0,1] {2,S} {3,S}
2 [O,S] u1 {1,S}
3 *2 H u0 {1,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site
""",
@@ -7772,14 +7783,14 @@
forbidden(
label = "disprop1_hyperS_rad",
- group =
+ group =
"""
1 *1 [O,S] u0 {2,S} {3,S}
2 S u1 p[0,1] {1,S}
3 *2 H u0 {1,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site
""",
@@ -7787,7 +7798,7 @@
forbidden(
label = "disprop2",
- group =
+ group =
"""
1 R u0 {2,S} {3,D}
2 *1 R u0 {1,S} {4,S}
@@ -7796,7 +7807,7 @@
5 R u1 {3,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
@@ -7804,7 +7815,7 @@
forbidden(
label = "disprop3",
- group =
+ group =
"""
1 R u0 {2,S} {3,T}
2 *1 R u0 {1,S} {4,S}
@@ -7813,7 +7824,7 @@
5 R u1 {3,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
@@ -7821,7 +7832,7 @@
forbidden(
label = "disprop4",
- group =
+ group =
"""
1 R u0 {2,D} {3,S}
2 R u0 {1,D} {4,S}
@@ -7832,7 +7843,7 @@
7 R u1 {5,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
@@ -7840,7 +7851,7 @@
forbidden(
label = "disprop5",
- group =
+ group =
"""
1 R u0 {2,D} {3,S}
2 R u0 {1,D} {4,S}
@@ -7851,7 +7862,7 @@
7 R u1 {5,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt
index af04932154..d2641a2a10 100644
--- a/input/kinetics/families/H_Abstraction/training/dictionary.txt
+++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt
@@ -5531,7 +5531,6 @@ multiplicity 2
15 H u0 p0 c0 {4,S}
16 H u0 p0 c0 {5,S}
-
C6H5-3
multiplicity 2
1 C u0 p0 c0 {2,B} {3,B} {8,S}
@@ -5906,4 +5905,12 @@ multiplicity 2
32 H u0 p0 c0 {12,S}
33 H u0 p0 c0 {13,S}
34 H u0 p0 c0 {14,S}
-35 H u0 p0 c0 {18,S}
\ No newline at end of file
+35 H u0 p0 c0 {18,S}
+
+HLi
+1 *1 Li u0 p0 c0 {2,S}
+2 *2 H u0 p0 c0 {1,S}
+
+Li
+multiplicity 2
+1 *3 Li u1 p0 c0
diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py
index 62cd6344f6..44c5110460 100755
--- a/input/kinetics/families/H_Abstraction/training/reactions.py
+++ b/input/kinetics/families/H_Abstraction/training/reactions.py
@@ -14,7 +14,7 @@
kinetics = Arrhenius(A=(5.76,'cm^3/(mol*s)'), n=3.16, Ea=(0.75,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2
@@ -42,7 +42,7 @@
kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.42, Ea=(1.43,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3*CHCH2CH2OH = nButanol + HO2
@@ -70,7 +70,7 @@
kinetics = Arrhenius(A=(0.629,'cm^3/(mol*s)'), n=3.52, Ea=(1.61,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3CH2*CHCH2OH = nButanol + HO2
@@ -98,7 +98,7 @@
kinetics = Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(1.4,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3CH2CH2*CHOH = nButanol + HO2
@@ -126,7 +126,7 @@
kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(0.46,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2
@@ -146,7 +146,7 @@
kinetics = Arrhenius(A=(1.75,'cm^3/(mol*s)'), n=2.91, Ea=(-0.41,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2
@@ -166,7 +166,7 @@
kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(1.02,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2
@@ -186,7 +186,7 @@
kinetics = Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(1.52,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2
@@ -206,7 +206,7 @@
kinetics = Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(1.56,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2
@@ -226,7 +226,7 @@
kinetics = Arrhenius(A=(0.0613,'cm^3/(mol*s)'), n=3.95, Ea=(12.22,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2
@@ -239,10 +239,10 @@
electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2.
There are no rate coefficients for this reaction in the literature (based on MRH's limited search).
- Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of
+ Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of
CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1.
This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K.
-
+
The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1.
This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K.
""",
@@ -255,7 +255,7 @@
kinetics = Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(5.69,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -276,7 +276,7 @@
kinetics = Arrhenius(A=(2.12e-06,'cm^3/(mol*s)'), n=5.06, Ea=(4.89,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -297,7 +297,7 @@
kinetics = Arrhenius(A=(5.034e-05,'cm^3/(mol*s)'), n=4.89, Ea=(4.32,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -318,7 +318,7 @@
kinetics = Arrhenius(A=(8.64e-05,'cm^3/(mol*s)'), n=4.52, Ea=(1.46,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -339,7 +339,7 @@
kinetics = Arrhenius(A=(2.946e-05,'cm^3/(mol*s)'), n=5.07, Ea=(3.66,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -360,7 +360,7 @@
kinetics = Arrhenius(A=(3.498,'cm^3/(mol*s)'), n=3.74, Ea=(1.45,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -381,7 +381,7 @@
kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(4.13,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -406,7 +406,7 @@
kinetics = Arrhenius(A=(4.92e-06,'cm^3/(mol*s)'), n=4.98, Ea=(3.18,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -431,7 +431,7 @@
kinetics = Arrhenius(A=(9.33e-06,'cm^3/(mol*s)'), n=4.97, Ea=(3.64,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -452,7 +452,7 @@
kinetics = Arrhenius(A=(0.357,'cm^3/(mol*s)'), n=3.9, Ea=(1.81,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -473,7 +473,7 @@
kinetics = Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(7.78,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -498,7 +498,7 @@
kinetics = Arrhenius(A=(1.41e-05,'cm^3/(mol*s)'), n=4.83, Ea=(4.37,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -523,7 +523,7 @@
kinetics = Arrhenius(A=(8.5e-06,'cm^3/(mol*s)'), n=5.01, Ea=(5.01,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -544,7 +544,7 @@
kinetics = Arrhenius(A=(0.03042,'cm^3/(mol*s)'), n=4.52, Ea=(2.34,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -565,7 +565,7 @@
kinetics = Arrhenius(A=(5.49,'cm^3/(mol*s)'), n=3.33, Ea=(0.63,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -590,7 +590,7 @@
kinetics = Arrhenius(A=(0.0001866,'cm^3/(mol*s)'), n=4.87, Ea=(3.5,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -611,7 +611,7 @@
kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.09, Ea=(1.31,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -632,7 +632,7 @@
kinetics = Arrhenius(A=(0.000312,'cm^3/(mol*s)'), n=4.31, Ea=(3.39,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -653,7 +653,7 @@
kinetics = Arrhenius(A=(0.000485,'cm^3/(mol*s)'), n=4.37, Ea=(9.66,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -674,7 +674,7 @@
kinetics = Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.02, Ea=(7.92,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -695,7 +695,7 @@
kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(3.03,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -716,7 +716,7 @@
kinetics = Arrhenius(A=(4.512e-07,'cm^3/(mol*s)'), n=5.77, Ea=(12.04,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -737,7 +737,7 @@
kinetics = Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(9.78,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
SSM CBS-QB3 calculations w/RRHO.
@@ -758,7 +758,7 @@
kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-4.03,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
SSM CBS-QB3 calculations w/RRHO.
The rate rule is valid in a range of temperature from 300 -2000 K.
@@ -781,7 +781,7 @@
kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(7.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
SSM CBS-QB3 calculations w/RRHO.
The rate rule is valid in a range of temperature from 300 -2000 K.
@@ -804,7 +804,7 @@
kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-7.48,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2
The rate rule is valid in a range of temperature from 300 -2000 K.
@@ -827,7 +827,7 @@
kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(10.89,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MHS CBS-QB3 w/1dHR calculations""",
- longDesc =
+ longDesc =
"""
Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO*
Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3
@@ -855,7 +855,7 @@
kinetics = Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(6.63,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MHS CBS-QB3 w/1dHR calculations""",
- longDesc =
+ longDesc =
"""
Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO*
Rxn family nodes: H2O2 + OOCH3
@@ -883,7 +883,7 @@
kinetics = Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(8.016,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations, w/1dHR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/1d hindered rotor corrections
Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2
@@ -920,7 +920,7 @@
kinetics = Arrhenius(A=(0.0351,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(9.86,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MHS CBS-QB3 w/1dHR calculations""",
- longDesc =
+ longDesc =
"""
MHS CBS-QB3 calculations w/1d hindered rotor corrections
Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2
@@ -948,7 +948,7 @@
kinetics = Arrhenius(A=(0.000191,'cm^3/(mol*s)','*|/',3), n=4.25, Ea=(0.81,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MHS CBS-QB3 w/o 1dHR calculations""",
- longDesc =
+ longDesc =
"""
MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions)
Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O
@@ -969,7 +969,7 @@
kinetics = Arrhenius(A=(2.35e-06,'cm^3/(mol*s)'), n=4.84, Ea=(4.27,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -994,7 +994,7 @@
kinetics = Arrhenius(A=(132.6,'cm^3/(mol*s)'), n=3.29, Ea=(-1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""",
- longDesc =
+ longDesc =
"""
CC(=O)C + OH --> CJC(=O)C + H2O
@@ -1017,7 +1017,7 @@
kinetics = Arrhenius(A=(399,'cm^3/(mol*s)'), n=3.08, Ea=(-0.9433,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""",
- longDesc =
+ longDesc =
"""
CC(=O)CC + OH --> CJC(=O)CC + H2O
@@ -1040,7 +1040,7 @@
kinetics = Arrhenius(A=(236,'cm^3/(mol*s)'), n=3.15, Ea=(-3.048,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""",
- longDesc =
+ longDesc =
"""
CC(=O)CC + OH --> CC(=)CJC + H2O
@@ -1063,7 +1063,7 @@
kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.81, Ea=(-2.897,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""",
- longDesc =
+ longDesc =
"""
CC(=O)CC + OH --> CC(=O)CCJ + H2O
@@ -1086,7 +1086,7 @@
kinetics = Arrhenius(A=(2568,'cm^3/(mol*s)'), n=2.9, Ea=(-1.0505,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""",
- longDesc =
+ longDesc =
"""
CC(=O)C(C)C + OH --> CJC(=O)C(C)C
@@ -1109,7 +1109,7 @@
kinetics = Arrhenius(A=(4920,'cm^3/(mol*s)'), n=2.7, Ea=(-4.033,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""",
- longDesc =
+ longDesc =
"""
CC(=O)C(C)C + OH --> CC(=O)CJ(C)C
@@ -1132,7 +1132,7 @@
kinetics = Arrhenius(A=(15.54,'cm^3/(mol*s)'), n=3.54, Ea=(-2.907,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""",
- longDesc =
+ longDesc =
"""
CC(=O)C(C)C + OH --> CC(=O)C(C)CJ + H2O
@@ -1155,7 +1155,7 @@
kinetics = Arrhenius(A=(3610,'cm^3/(mol*s)'), n=2.89, Ea=(-2291,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Zador CCSD(T) calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation by J. Zador at CCSD(T) level
[ This rate was obtained by personal communication as of Sept 2012]
@@ -1169,7 +1169,7 @@
kinetics = Arrhenius(A=(469,'cm^3/(mol*s)'), n=3.02, Ea=(66.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1183,7 +1183,7 @@
kinetics = Arrhenius(A=(263,'cm^3/(mol*s)'), n=3.41, Ea=(42.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1197,7 +1197,7 @@
kinetics = Arrhenius(A=(512,'cm^3/(mol*s)'), n=3.39, Ea=(43.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1211,7 +1211,7 @@
kinetics = Arrhenius(A=(3.16e+06,'cm^3/(mol*s)'), n=1.79, Ea=(34.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1225,7 +1225,7 @@
kinetics = Arrhenius(A=(19400,'cm^3/(mol*s)'), n=2.53, Ea=(31.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1239,7 +1239,7 @@
kinetics = Arrhenius(A=(0.178,'cm^3/(mol*s)'), n=3.31, Ea=(81.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1253,7 +1253,7 @@
kinetics = Arrhenius(A=(1.2,'cm^3/(mol*s)'), n=3.79, Ea=(9.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1267,7 +1267,7 @@
kinetics = Arrhenius(A=(13.2,'cm^3/(mol*s)'), n=3.4, Ea=(0.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1281,7 +1281,7 @@
kinetics = Arrhenius(A=(162,'cm^3/(mol*s)'), n=3.32, Ea=(36.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1295,7 +1295,7 @@
kinetics = Arrhenius(A=(151,'cm^3/(mol*s)'), n=3.37, Ea=(30.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1309,7 +1309,7 @@
kinetics = Arrhenius(A=(66.2,'cm^3/(mol*s)'), n=3.32, Ea=(8.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Glarborg CBS-QB3 calc""",
- longDesc =
+ longDesc =
"""
Rate comes from quantum calculation at CBS-QB3 level
J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357
@@ -1323,7 +1323,7 @@
kinetics = Arrhenius(A=(1.48e+22,'cm^3/(mol*s)'), n=-3.37, Ea=(5429,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011
Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory
@@ -1338,7 +1338,7 @@
kinetics = Arrhenius(A=(1.61e+08,'cm^3/(mol*s)'), n=1.25, Ea=(24443,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011
Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory
@@ -1353,7 +1353,7 @@
kinetics = Arrhenius(A=(1.6e+14,'cm^3/(mol*s)'), n=0, Ea=(25138,'cal/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805
""",
@@ -1366,7 +1366,7 @@
kinetics = Arrhenius(A=(64.4,'cm^3/(mol*s)'), n=3.16, Ea=(30488,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011
calculations done at the CCSD(T)/CBS//CCSD level of theoty,
@@ -1381,7 +1381,7 @@
kinetics = Arrhenius(A=(104000,'cm^3/(mol*s)'), n=2.48, Ea=(-1886,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+
Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory
@@ -1395,7 +1395,7 @@
kinetics = Arrhenius(A=(1.04e+07,'cm^3/(mol*s)'), n=1.73, Ea=(56544,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f
k1 on p. 7519
@@ -1410,7 +1410,7 @@
kinetics = Arrhenius(A=(20300,'cm^3/(mol*s)'), n=2.58163, Ea=(6538,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 1,
shortDesc = """HEAT""",
- longDesc =
+ longDesc =
"""
T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255
calculations done at the HEAT-456QP level of theory
@@ -1424,7 +1424,7 @@
kinetics = Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.87, Ea=(10691,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0
k2 on p. 232
@@ -1439,7 +1439,7 @@
kinetics = Arrhenius(A=(2.62e+13,'cm^3/(mol*s)'), n=0, Ea=(16846,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0
k4 on p. 233
@@ -1456,7 +1456,7 @@
kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.94, Ea=(904,'cal/mol'), T0=(1,'K'), Tmin=(190,'K'), Tmax=(2237,'K')),
rank = 1,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l
Combined experimental (298-598 K) and computational calculation at the QCISD(T)/6-311+G(3df,2p) level
@@ -1471,7 +1471,7 @@
kinetics = Arrhenius(A=(3.7e+06,'cm^3/(mol*s)'), n=2.297, Ea=(9010,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d
calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory
@@ -1485,7 +1485,7 @@
kinetics = Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(19700,'cal/mol'), T0=(1,'K'), Tmin=(2740,'K'), Tmax=(3570,'K')),
rank = 1,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
Shock Tube
H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j
@@ -1499,7 +1499,7 @@
kinetics = Arrhenius(A=(2.04e+14,'cm^3/(mol*s)'), n=0, Ea=(19910,'cal/mol'), T0=(1,'K'), Tmin=(830,'K'), Tmax=(2500,'K')),
rank = 1,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i
Shock Tube
@@ -1514,7 +1514,7 @@
kinetics = Arrhenius(A=(1.23e+14,'cm^3/(mol*s)'), n=0, Ea=(14750,'cal/mol'), T0=(1,'K'), Tmin=(830,'K'), Tmax=(2500,'K')),
rank = 1,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i
Shock Tube
@@ -1529,7 +1529,7 @@
kinetics = Arrhenius(A=(4.17e+06,'cm^3/(mol*s)'), n=2.2, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8
TST
@@ -1543,7 +1543,7 @@
kinetics = Arrhenius(A=(9.56,'cm^3/(mol*s)'), n=3.37, Ea=(-1672,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8
TST
@@ -1557,7 +1557,7 @@
kinetics = Arrhenius(A=(9.56,'cm^3/(mol*s)'), n=3.37, Ea=(-1672,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8
TST
@@ -1571,7 +1571,7 @@
kinetics = Arrhenius(A=(6400,'cm^3/(mol*s)'), n=2.98, Ea=(-1480,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8
TST
@@ -1585,7 +1585,7 @@
kinetics = Arrhenius(A=(6400,'cm^3/(mol*s)'), n=2.98, Ea=(-1480,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8
TST
@@ -1599,7 +1599,7 @@
kinetics = Arrhenius(A=(2.01e+08,'cm^3/(mol*s)'), n=1.55, Ea=(6614,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3500,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t
G2 and BAC-MP4
@@ -1613,7 +1613,7 @@
kinetics = Arrhenius(A=(4.46e+11,'cm^3/(mol*s)'), n=0.72, Ea=(655,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501
calculations done at the CASSCF//(CASSCF and CISD) levels of theory
@@ -1627,7 +1627,7 @@
kinetics = Arrhenius(A=(5.56e+08,'cm^3/(mol*s)'), n=1.53, Ea=(16400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8
CTST
@@ -1641,7 +1641,7 @@
kinetics = Arrhenius(A=(0.583,'cm^3/(mol*s)'), n=3.84, Ea=(115,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178
calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory
@@ -1655,7 +1655,7 @@
kinetics = Arrhenius(A=(1.42e-07,'cm^3/(mol*s)'), n=5.64, Ea=(9221,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115
calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory
@@ -1670,7 +1670,7 @@
kinetics = Arrhenius(A=(8.73,'cm^3/(mol*s)'), n=3.5, Ea=(-1667,'cal/mol'), T0=(1,'K'), Tmin=(750,'K'), Tmax=(1500,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061
calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory
@@ -1684,7 +1684,7 @@
kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.47, Ea=(7550,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')),
rank = 1,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890
Review and reccomendation, based on 5 different experimental studies
@@ -1698,7 +1698,7 @@
kinetics = Arrhenius(A=(3.8e+14,'cm^3/(mol*s)'), n=0, Ea=(24600,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')),
rank = 1,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890
Review and reccomendation, based on experimental studies
@@ -1712,7 +1712,7 @@
kinetics = Arrhenius(A=(3.8e+14,'cm^3/(mol*s)'), n=0, Ea=(24600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2840,'K')),
rank = 1,
shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""",
- longDesc =
+ longDesc =
"""
W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890
Review and reccomendation, based on experimental studies
@@ -1726,7 +1726,7 @@
kinetics = Arrhenius(A=(1.39e+08,'cm^3/(mol*s)'), n=1.729, Ea=(986,'cal/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(3000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a
Table 5, R1
@@ -1741,7 +1741,7 @@
kinetics = Arrhenius(A=(4160,'cm^3/(mol*s)'), n=2.925, Ea=(4747,'cal/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(3000,'K')),
rank = 4,
shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""",
- longDesc =
+ longDesc =
"""
WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a
Table 5, R2
@@ -1756,7 +1756,7 @@
kinetics = Arrhenius(A=(3.46e+13,'cm^3/(mol*s)'), n=0, Ea=(13800,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R2) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1771,7 +1771,7 @@
kinetics = Arrhenius(A=(1.37e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R3a) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1786,7 +1786,7 @@
kinetics = Arrhenius(A=(1.48e+13,'cm^3/(mol*s)'), n=0, Ea=(8533,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R3b) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1801,7 +1801,7 @@
kinetics = Arrhenius(A=(2.11e+13,'cm^3/(mol*s)'), n=0, Ea=(9870,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R4a) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1816,7 +1816,7 @@
kinetics = Arrhenius(A=(1.72e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R4b) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1831,7 +1831,7 @@
kinetics = Arrhenius(A=(1.84e+13,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R5a) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1846,7 +1846,7 @@
kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R5b) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1861,7 +1861,7 @@
kinetics = Arrhenius(A=(2.76e+12,'cm^3/(mol*s)'), n=0, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R6) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1876,7 +1876,7 @@
kinetics = Arrhenius(A=(1.42e+13,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R7a) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1891,7 +1891,7 @@
kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(6670,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R7b) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1906,7 +1906,7 @@
kinetics = Arrhenius(A=(4.33e+13,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R8) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1921,7 +1921,7 @@
kinetics = Arrhenius(A=(1.37e+13,'cm^3/(mol*s)'), n=0, Ea=(8010,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R9) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1936,7 +1936,7 @@
kinetics = Arrhenius(A=(6.14e+12,'cm^3/(mol*s)'), n=0, Ea=(5810,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R10) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1951,7 +1951,7 @@
kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(9570,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R11a) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1966,7 +1966,7 @@
kinetics = Arrhenius(A=(4.87e+12,'cm^3/(mol*s)'), n=0, Ea=(5400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R11b) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1981,7 +1981,7 @@
kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(7720,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R13) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -1996,7 +1996,7 @@
kinetics = Arrhenius(A=(1.56e+13,'cm^3/(mol*s)'), n=0, Ea=(13410,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R12) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -2011,7 +2011,7 @@
kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(5975,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R14) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -2026,7 +2026,7 @@
kinetics = Arrhenius(A=(9.94e+13,'cm^3/(mol*s)'), n=0, Ea=(8510,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R15) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -2041,7 +2041,7 @@
kinetics = Arrhenius(A=(2.67e+14,'cm^3/(mol*s)'), n=0, Ea=(3270,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
(R16) in:
K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231,
@@ -2056,7 +2056,7 @@
kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(8174,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
@@ -2070,7 +2070,7 @@
kinetics = Arrhenius(A=(1.16e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
@@ -2084,7 +2084,7 @@
kinetics = Arrhenius(A=(5.47e+12,'cm^3/(mol*s)'), n=0, Ea=(6907,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
@@ -2098,7 +2098,7 @@
kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(12620,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
@@ -2112,7 +2112,7 @@
kinetics = Arrhenius(A=(1.23e+13,'cm^3/(mol*s)'), n=0, Ea=(7911,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
@@ -2126,7 +2126,7 @@
kinetics = Arrhenius(A=(2.23e+12,'cm^3/(mol*s)'), n=0, Ea=(9441,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
@@ -2140,7 +2140,7 @@
kinetics = Arrhenius(A=(9.21e+12,'cm^3/(mol*s)'), n=0, Ea=(9393,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
@@ -2154,7 +2154,7 @@
kinetics = Arrhenius(A=(8.01e+12,'cm^3/(mol*s)'), n=0, Ea=(4493,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
@@ -2168,7 +2168,7 @@
kinetics = Arrhenius(A=(2.14e+12,'cm^3/(mol*s)'), n=0, Ea=(5927,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
doi: 10.1016/j.combustflame.2015.10.032
@@ -2182,7 +2182,7 @@
kinetics = Arrhenius(A=(794,'cm^3/(mol*s)'), n=2.97, Ea=(-1040,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""",
- longDesc =
+ longDesc =
"""
S. Li, E. Dames, D.F. Davidson, R.K. Hanson
"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine"
@@ -2199,7 +2199,7 @@
kinetics = Arrhenius(A=(328000,'cm^3/(mol*s)'), n=2.24, Ea=(-3040,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""",
- longDesc =
+ longDesc =
"""
S. Li, E. Dames, D.F. Davidson, R.K. Hanson
"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine"
@@ -2216,7 +2216,7 @@
kinetics = Arrhenius(A=(112000,'cm^3/(mol*s)'), n=2.36, Ea=(-2860,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""",
- longDesc =
+ longDesc =
"""
S. Li, E. Dames, D.F. Davidson, R.K. Hanson
"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine"
@@ -2233,7 +2233,7 @@
kinetics = Arrhenius(A=(1.48e+08,'cm^3/(mol*s)'), n=1.69, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
""",
@@ -2246,7 +2246,7 @@
kinetics = Arrhenius(A=(17.7,'cm^3/(mol*s)'), n=3.6, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
""",
@@ -2259,7 +2259,7 @@
kinetics = Arrhenius(A=(2590,'cm^3/(mol*s)'), n=2.83, Ea=(700,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
""",
@@ -2272,7 +2272,7 @@
kinetics = Arrhenius(A=(39800,'cm^3/(mol*s)'), n=2.76, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
""",
@@ -2285,7 +2285,7 @@
kinetics = Arrhenius(A=(1.19e+07,'cm^3/(mol*s)'), n=1.96, Ea=(2400,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: Ethylamine""",
- longDesc =
+ longDesc =
"""
CBS-QB3
""",
@@ -2298,7 +2298,7 @@
kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)','*|/',1.5), n=0, Ea=(84,'kJ/mol','+|-',5), T0=(1,'K'), Tmin=(1150,'K'), Tmax=(1500,'K')),
rank = 1,
shortDesc = """Wagner""",
- longDesc =
+ longDesc =
"""
Experimental measurements
@@ -2316,7 +2316,7 @@
kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)','*|/',1.75), n=0, Ea=(70,'kJ/mol','+|-',5), T0=(1,'K'), Tmin=(1150,'K'), Tmax=(1500,'K')),
rank = 1,
shortDesc = """Wagner""",
- longDesc =
+ longDesc =
"""
Experimental measurements
@@ -2334,7 +2334,7 @@
kinetics = Arrhenius(A=(6.26e+12,'cm^3/(mol*s)'), n=1.82, Ea=(99.82,'kJ/mol'), T0=(1,'K'), Tmin=(1000,'K'), Tmax=(3000,'K')),
rank = 5,
shortDesc = """Sun""",
- longDesc =
+ longDesc =
"""
calculated at UQCISD(T)/6-311G** level
Zhen-Feng Xu and Jia-Zhong Sun
@@ -2351,7 +2351,7 @@
kinetics = Arrhenius(A=(1.36534e-19,'cm^3/(molecule*s)'), n=2.6, Ea=(3201.07,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + CH4 <=> HCl + CH3""",
- longDesc =
+ longDesc =
"""
Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K
J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997)
@@ -2366,7 +2366,7 @@
kinetics = Arrhenius(A=(7.23e-13,'cm^3/(molecule*s)'), n=0.7, Ea=(-972.793,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C2H6 <=> HCl + C2H5""",
- longDesc =
+ longDesc =
"""
Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane
Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003.
@@ -2381,7 +2381,7 @@
kinetics = Arrhenius(A=(8.26e-11,'cm^3/(molecule*s)'), n=0, Ea=(748.302,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C3H8 <=> HCl + nC3H7""",
- longDesc =
+ longDesc =
"""
IUPAC recommendation: http://iupac.pole-ether.fr
from 200-700 K
@@ -2395,7 +2395,7 @@
kinetics = Arrhenius(A=(6.02e-11,'cm^3/(molecule*s)'), n=0, Ea=(-623.585,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C3H8 <=> HCl + iC3H7""",
- longDesc =
+ longDesc =
"""
IUPAC recommendation: http://iupac.pole-ether.fr
from 200-700 K
@@ -2409,7 +2409,7 @@
kinetics = Arrhenius(A=(9.02e-11,'cm^3/(molecule*s)'), n=0, Ea=(997.737,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + nC4H10 <=> HCl + C4H9-1""",
- longDesc =
+ longDesc =
"""
IUPAC recommendation: http://iupac.pole-ether.fr
from 290-600 K
@@ -2423,9 +2423,9 @@
kinetics = Arrhenius(A=(1.21e-10,'cm^3/(molecule*s)'), n=0, Ea=(-457.296,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + nC4H10 <=> HCl + C4H9-2""",
- longDesc =
+ longDesc =
"""
-IUPAC recommendation: http://iupac.pole-ether.fr
+IUPAC recommendation: http://iupac.pole-ether.fr
from 290-600 K
""",
)
@@ -2437,9 +2437,9 @@
kinetics = Arrhenius(A=(8.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(282.692,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + HCHO <=> HCl + HCO""",
- longDesc =
+ longDesc =
"""
-IUPAC recommendation: http://iupac.pole-ether.fr
+IUPAC recommendation: http://iupac.pole-ether.fr
from 200-500 K
""",
)
@@ -2451,9 +2451,9 @@
kinetics = Arrhenius(A=(8e-11,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + CH3CHO <=> HCl + CH3CO""",
- longDesc =
+ longDesc =
"""
-IUPAC recommendation: http://iupac.pole-ether.fr
+IUPAC recommendation: http://iupac.pole-ether.fr
from 210-340 K
""",
)
@@ -2465,9 +2465,9 @@
kinetics = Arrhenius(A=(1.5e-11,'cm^3/(molecule*s)'), n=0, Ea=(4905.54,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + CH3COCH3 <=> HCl + CH3COCH2""",
- longDesc =
+ longDesc =
"""
-IUPAC recommendation: http://iupac.pole-ether.fr
+IUPAC recommendation: http://iupac.pole-ether.fr
from 215-440 K
""",
)
@@ -2479,9 +2479,9 @@
kinetics = Arrhenius(A=(7.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(623.585,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + CH3OH <=> HCl + CH2OH""",
- longDesc =
+ longDesc =
"""
-IUPAC recommendation: http://iupac.pole-ether.fr
+IUPAC recommendation: http://iupac.pole-ether.fr
from 200-500 K
""",
)
@@ -2493,7 +2493,7 @@
kinetics = Arrhenius(A=(9.65431e-19,'cm^3/(molecule*s)'), n=2.5, Ea=(30470,'J/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Cl + CH3OH <=> HCl + CH3O""",
- longDesc =
+ longDesc =
"""
Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms
Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998
@@ -2508,7 +2508,7 @@
kinetics = Arrhenius(A=(1.44e-10,'cm^3/(molecule*s)'), n=-0.089, Ea=(-374.151,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C2H5OH <=> HCl + CH3CHOH""",
- longDesc =
+ longDesc =
"""
Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K
Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999.
@@ -2523,7 +2523,7 @@
kinetics = Arrhenius(A=(1.13e-13,'cm^3/(molecule*s)'), n=0.7494, Ea=(-374.151,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C2H5OH <=> HCl + CH2CH2OH""",
- longDesc =
+ longDesc =
"""
Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K
Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999.
@@ -2538,7 +2538,7 @@
kinetics = Arrhenius(A=(2.79e-11,'cm^3/(molecule*s)'), n=0, Ea=(72086.5,'J/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Cl + H2O <=> HCl + OH""",
- longDesc =
+ longDesc =
"""
Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species
Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981.
@@ -2553,7 +2553,7 @@
kinetics = Arrhenius(A=(1.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(8148.18,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + H2O2 <=> HCl + HO2""",
- longDesc =
+ longDesc =
"""
Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens
Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007
@@ -2568,7 +2568,7 @@
kinetics = Arrhenius(A=(4.59e-16,'cm^3/(molecule*s)'), n=1.588, Ea=(13984.9,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + H2 <=> HCl + H""",
- longDesc =
+ longDesc =
"""
Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K
Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994
@@ -2583,7 +2583,7 @@
kinetics = Arrhenius(A=(1.24e-11,'cm^3/(molecule*s)'), n=0, Ea=(2500.16,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""",
- longDesc =
+ longDesc =
"""
Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
@@ -2598,7 +2598,7 @@
kinetics = Arrhenius(A=(3.32e-10,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""",
- longDesc =
+ longDesc =
"""
Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
@@ -2613,7 +2613,7 @@
kinetics = Arrhenius(A=(1.05e-11,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""",
- longDesc =
+ longDesc =
"""
Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
@@ -2628,7 +2628,7 @@
kinetics = Arrhenius(A=(2.79e-10,'cm^3/(molecule*s)'), n=0, Ea=(3849.6,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + neoC5H12 <=> HCl + neoC5H11""",
- longDesc =
+ longDesc =
"""
Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons
Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959
@@ -2643,7 +2643,7 @@
kinetics = Arrhenius(A=(1.40759e-16,'cm^3/(molecule*s)'), n=2, Ea=(4400.02,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + aC3H4 <=> HCl + C3H3""",
- longDesc =
+ longDesc =
"""
Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K
Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856
@@ -2658,7 +2658,7 @@
kinetics = Arrhenius(A=(4.87e-10,'cm^3/(molecule*s)'), n=0, Ea=(2419.51,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + cC5H10 <=> HCl + cC5H9""",
- longDesc =
+ longDesc =
"""
The study of chlorine atom reactions in the gas phase
Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955
@@ -2673,7 +2673,7 @@
kinetics = Arrhenius(A=(4.25e-10,'cm^3/(molecule*s)'), n=0, Ea=(3449.67,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + cC4H8 <=> HCl + cC4H7""",
- longDesc =
+ longDesc =
"""
Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons
Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959
@@ -2688,7 +2688,7 @@
kinetics = Arrhenius(A=(2.27e-10,'cm^3/(molecule*s)'), n=0, Ea=(300.152,'J/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Cl + Dioxane14 <=> HCl + Dioxanyl14""",
- longDesc =
+ longDesc =
"""
Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane
Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111
@@ -2703,10 +2703,10 @@
kinetics = Arrhenius(A=(1.32e-11,'cm^3/(molecule*s)'), n=0, Ea=(2930.02,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""",
- longDesc =
+ longDesc =
"""
-Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
-Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
+Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
+Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
313-433 K, experimental measurement
""",
)
@@ -2718,10 +2718,10 @@
kinetics = Arrhenius(A=(3.32e-11,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""",
- longDesc =
+ longDesc =
"""
-Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
-Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
+Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
+Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
313-433 K, experimental measurement
""",
)
@@ -2733,10 +2733,10 @@
kinetics = Arrhenius(A=(2.62e-11,'cm^3/(molecule*s)'), n=0, Ea=(2089.43,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""",
- longDesc =
+ longDesc =
"""
-Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
-Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
+Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
+Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
313-433 K, experimental measurement
""",
)
@@ -2748,10 +2748,10 @@
kinetics = Arrhenius(A=(1.66e-12,'cm^3/(molecule*s)'), n=0, Ea=(3759.8,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""",
- longDesc =
+ longDesc =
"""
-Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
-Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
+Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol
+Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966
313-433 K, experimental measurement
""",
)
@@ -2763,7 +2763,7 @@
kinetics = Arrhenius(A=(1.76e-10,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + CH3OCH3 <=> HCl + CH3OCH2""",
- longDesc =
+ longDesc =
"""
Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K
Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979
@@ -2778,7 +2778,7 @@
kinetics = Arrhenius(A=(4.9e-11,'cm^3/(molecule*s)'), n=0, Ea=(748.302,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C3H6 <=> HCl + aC3H5""",
- longDesc =
+ longDesc =
"""
Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K
Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997
@@ -2793,7 +2793,7 @@
kinetics = Arrhenius(A=(2.41e-10,'cm^3/(molecule*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + cC6H12 <=> HCl + cC6H11""",
- longDesc =
+ longDesc =
"""
Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2
Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894
@@ -2808,7 +2808,7 @@
kinetics = Arrhenius(A=(1.59e-12,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Cl + C6H5CH3 <=> HCl + C6H5CH2""",
- longDesc =
+ longDesc =
"""
DFT study on the abstraction and addition of Cl atom with toluene
Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012
@@ -2823,7 +2823,7 @@
kinetics = Arrhenius(A=(6.88e-45,'cm^3/(molecule*s)'), n=10.876, Ea=(-22746.7,'J/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Cl + C6H5CH3 <=> HCl + o-C6H4CH3""",
- longDesc =
+ longDesc =
"""
DFT study on the abstraction and addition of Cl atom with toluene
Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012
@@ -2838,7 +2838,7 @@
kinetics = Arrhenius(A=(4.98e-43,'cm^3/(molecule*s)'), n=10.407, Ea=(-20733.8,'J/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Cl + C6H5CH3 <=> HCl + m-C6H4CH3""",
- longDesc =
+ longDesc =
"""
DFT study on the abstraction and addition of Cl atom with toluene
Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012
@@ -2853,10 +2853,10 @@
kinetics = Arrhenius(A=(1.75e-27,'cm^3/(molecule*s)'), n=5.626, Ea=(-1163.19,'J/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Cl + C6H5CH3 <=> HCl + p-C6H4CH3""",
- longDesc =
+ longDesc =
"""
-DFT study on the abstraction and addition of Cl atom with toluene
-Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012
+DFT study on the abstraction and addition of Cl atom with toluene
+Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012
Theoretical predictions from 298-1000 K
""",
)
@@ -2868,7 +2868,7 @@
kinetics = Arrhenius(A=(1.94e-10,'cm^3/(molecule*s)'), n=0, Ea=(3429.72,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + iC4H10 <=> HCl + iC4H9""",
- longDesc =
+ longDesc =
"""
Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons
Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959
@@ -2883,10 +2883,10 @@
kinetics = Arrhenius(A=(2.82e-11,'cm^3/(molecule*s)'), n=0, Ea=(79.8189,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + iC4H10 <=> HCl + tC4H9""",
- longDesc =
+ longDesc =
"""
-Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons
-Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959
+Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons
+Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959
193-593 K, experimental measurement
""",
)
@@ -2898,10 +2898,10 @@
kinetics = Arrhenius(A=(8.97e-11,'cm^3/(molecule*s)'), n=0, Ea=(17289.9,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + cC3H6 <=> HCl + cC3H5""",
- longDesc =
+ longDesc =
"""
-Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons
-Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959
+Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons
+Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959
193-593 K, experimental measurement
""",
)
@@ -2913,7 +2913,7 @@
kinetics = Arrhenius(A=(1.41e-17,'cm^3/(molecule*s)'), n=2, Ea=(4159.73,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + pC3H4 <=> HCl + C3H3""",
- longDesc =
+ longDesc =
"""
Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K
Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856
@@ -2928,7 +2928,7 @@
kinetics = Arrhenius(A=(6.19e-11,'cm^3/(molecule*s)'), n=0, Ea=(28269.2,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + Ethene <=> HCl + C2H3""",
- longDesc =
+ longDesc =
"""
Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction
Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177
@@ -2943,7 +2943,7 @@
kinetics = Arrhenius(A=(6.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(31600,'J/mol'), T0=(1,'K')),
rank = 1,
shortDesc = """Cl + C6H6 <=> HCl + C6H5""",
- longDesc =
+ longDesc =
"""
Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5
Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007
@@ -2958,10 +2958,10 @@
kinetics = Arrhenius(A=(1.06e-12,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""",
- longDesc =
+ longDesc =
"""
-DFT study on the abstraction and addition of Cl atom with toluene
-Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012
+DFT study on the abstraction and addition of Cl atom with toluene
+Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012
Theoretical predictions from 298-1000 K, agrees well with 298 K experiments
A-factor multiplied by 2/3 to account for different degeneracy of ethylbenzene vs. toluene
""",
@@ -2974,10 +2974,10 @@
kinetics = Arrhenius(A=(5.3e-13,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""",
- longDesc =
+ longDesc =
"""
-DFT study on the abstraction and addition of Cl atom with toluene
-Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012
+DFT study on the abstraction and addition of Cl atom with toluene
+Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012
Theoretical predictions from 298-1000 K, agrees well with 298 K experiments
A-factor multiplied by 1/3 to account for different degeneracy of isopropylbenzene vs. toluene
""",
@@ -2990,7 +2990,7 @@
kinetics = Arrhenius(A=(0.00551,'cm^3/(mol*s)'), n=4.401, Ea=(4.745,'kcal/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""",
- longDesc =
+ longDesc =
"""
Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CHCH
""",
@@ -3003,7 +3003,7 @@
kinetics = Arrhenius(A=(0.06725,'cm^3/(mol*s)'), n=4.149, Ea=(3.361,'kcal/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""",
- longDesc =
+ longDesc =
"""
Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CCH2
""",
@@ -3016,7 +3016,7 @@
kinetics = Arrhenius(A=(0.2601,'cm^3/(mol*s)'), n=4.002, Ea=(1.735,'kcal/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""",
- longDesc =
+ longDesc =
"""
Taken from entry: C6H5 + C3H6 <=> C6H6 + CH2CHCH2
""",
@@ -3029,7 +3029,7 @@
kinetics = Arrhenius(A=(0.0003437,'cm^3/(mol*s)'), n=4.732, Ea=(6.579,'kcal/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""",
- longDesc =
+ longDesc =
"""
Taken from entry: C2H3 + C4H6 <=> C2H4 + nC4H5
""",
@@ -3042,7 +3042,7 @@
kinetics = Arrhenius(A=(0.000621,'cm^3/(mol*s)'), n=4.814, Ea=(4.902,'kcal/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""",
- longDesc =
+ longDesc =
"""
Taken from entry: C2H3 + C4H6 <=> C2H4 + iC4H5
""",
@@ -3055,7 +3055,7 @@
kinetics = Arrhenius(A=(8710,'cm^3/(mol*s)'), n=3.12, Ea=(8.1,'kJ/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""",
- longDesc =
+ longDesc =
"""
Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl
""",
@@ -3068,7 +3068,7 @@
kinetics = Arrhenius(A=(31600,'cm^3/(mol*s)'), n=3.11, Ea=(16.7,'kJ/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""",
- longDesc =
+ longDesc =
"""
Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl
""",
@@ -3081,7 +3081,7 @@
kinetics = Arrhenius(A=(5151,'cm^3/(mol*s)'), n=2.896, Ea=(15.308,'kcal/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: kislovB""",
- longDesc =
+ longDesc =
"""
Taken from entry: benzene_1 + methyl_7 <=> phenyl_16 + CH4_26
""",
@@ -3102,7 +3102,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -3123,7 +3123,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -3136,7 +3136,7 @@
kinetics = Arrhenius(A=(5.54e+07,'cm^3/(mol*s)'), n=1.901, Ea=(15.418,'kcal/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: kislovB""",
- longDesc =
+ longDesc =
"""
Taken from entry: C9H8_20 + H_15 <=> C9H7_18 + H2_23
""",
@@ -3149,7 +3149,7 @@
kinetics = Arrhenius(A=(6.725e+07,'cm^3/(mol*s)'), n=1.892, Ea=(16.619,'kcal/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: kislovB""",
- longDesc =
+ longDesc =
"""
Taken from entry: C9H8_21 + H_15 <=> C9H7_22 + H2_23
""",
@@ -3378,7 +3378,7 @@
kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')),
rank = 5,
shortDesc = """Training reaction from kinetics library: GRI-Mech3.0""",
- longDesc =
+ longDesc =
"""
The respective reaction in the more recent Klippenstein_Glarborg2016 library is in a duplicate form
and cannot be added as training unless refitting the data
@@ -3712,7 +3712,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm
""",
@@ -3733,7 +3733,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm
""",
@@ -3754,7 +3754,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm
""",
@@ -3775,7 +3775,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm
""",
@@ -3787,7 +3787,7 @@
degeneracy = 1.0,
kinetics = Arrhenius(A=(9.24,'cm^3/(mol*s)'), n=3.335, Ea=(7.75,'kcal/mol'), T0=(1,'K')),
rank = 5,
- longDesc =
+ longDesc =
"""
TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration
Jim Chu's calculation
@@ -3800,7 +3800,7 @@
degeneracy = 1.0,
kinetics = Arrhenius(A=(2.092e+06,'cm^3/(mol*s)'), n=2.211, Ea=(7.181,'kcal/mol'), T0=(1,'K')),
rank = 5,
- longDesc =
+ longDesc =
"""
TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration
Jim Chu's calculation
@@ -3813,7 +3813,7 @@
degeneracy = 2.0,
kinetics = Arrhenius(A=(14.26,'cm^3/(mol*s)'), n=3.317, Ea=(6.61,'kcal/mol'), T0=(1,'K')),
rank = 5,
- longDesc =
+ longDesc =
"""
TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration
Jim Chu's calculation
@@ -3826,7 +3826,7 @@
degeneracy = 2.0,
kinetics = Arrhenius(A=(1.867e+06,'cm^3/(mol*s)'), n=2.242, Ea=(5.318,'kcal/mol'), T0=(1,'K')),
rank = 5,
- longDesc =
+ longDesc =
"""
TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration
Jim Chu's calculation
@@ -3839,7 +3839,7 @@
degeneracy = 2.0,
kinetics = Arrhenius(A=(29.41,'cm^3/(mol*s)'), n=3.184, Ea=(5.529,'kcal/mol'), T0=(1,'K')),
rank = 5,
- longDesc =
+ longDesc =
"""
TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration
Jim Chu's calculation
@@ -3852,7 +3852,7 @@
degeneracy = 2.0,
kinetics = Arrhenius(A=(8.501e+06,'cm^3/(mol*s)'), n=2.027, Ea=(4.069,'kcal/mol'), T0=(1,'K')),
rank = 5,
- longDesc =
+ longDesc =
"""
TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration
Jim Chu's calculation
@@ -3874,7 +3874,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p)
""",
@@ -3895,7 +3895,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p)
""",
@@ -3916,7 +3916,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -3937,7 +3937,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -3958,7 +3958,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -3979,7 +3979,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4000,7 +4000,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4021,7 +4021,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4042,7 +4042,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4063,7 +4063,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4084,7 +4084,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4105,7 +4105,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4126,7 +4126,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4147,7 +4147,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4168,7 +4168,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4189,7 +4189,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4210,7 +4210,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4231,7 +4231,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4252,7 +4252,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4273,7 +4273,7 @@
),
referenceType = "theory",
rank = 4,
- longDesc =
+ longDesc =
"""
G4//B3LYP/6-31G(2df,p)
""",
@@ -4294,7 +4294,7 @@
),
referenceType = "theory",
rank = 5,
- longDesc =
+ longDesc =
"""
G3(MP2,CC)//B3LYP
""",
@@ -4315,7 +4315,7 @@
),
referenceType = "theory",
rank = 9,
- longDesc =
+ longDesc =
"""
B3LYP structural and vibrational information with BH&HLYP corrected barrier
""",
@@ -4336,7 +4336,7 @@
),
referenceType = "theory",
rank = 1,
- longDesc =
+ longDesc =
"""
CBS-QB3 + Exp.
""",
@@ -4357,7 +4357,7 @@
),
referenceType = "theory",
rank = 5,
- longDesc =
+ longDesc =
"""
CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR)
""",
@@ -4378,7 +4378,7 @@
),
referenceType = "theory",
rank = 5,
- longDesc =
+ longDesc =
"""
CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR)
""",
@@ -4399,7 +4399,7 @@
),
referenceType = "theory",
rank = 5,
- longDesc =
+ longDesc =
"""
G3(MP2,CC)//B3LYP
""",
@@ -4420,7 +4420,7 @@
),
referenceType = "theory",
rank = 5,
- longDesc =
+ longDesc =
"""
G3(MP2,CC)//B3LYP
""",
@@ -4441,7 +4441,7 @@
),
referenceType = "theory",
rank = 5,
- longDesc =
+ longDesc =
"""
G3(MP2,CC)//B3LYP
""",
@@ -4462,7 +4462,7 @@
),
referenceType = "theory",
rank = 5,
- longDesc =
+ longDesc =
"""
G3(MP2,CC)//B3LYP
""",
@@ -4483,7 +4483,7 @@
),
referenceType = "theory",
rank = 5,
- longDesc =
+ longDesc =
"""
G3(MP2,CC)//B3LYP
""",
@@ -4496,7 +4496,7 @@
kinetics = Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(96.0228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Dean, A. M. [118]""",
- longDesc =
+ longDesc =
"""
[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems.
@@ -4511,7 +4511,7 @@
kinetics = Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(84.2448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Dean, A. M. [118]""",
- longDesc =
+ longDesc =
"""
[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems.
@@ -4526,7 +4526,7 @@
kinetics = Arrhenius(A=(28000,'cm^3/(mol*s)'), n=2.69, Ea=(89.2123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Dean, A. M. [118]""",
- longDesc =
+ longDesc =
"""
[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems.
@@ -4541,7 +4541,7 @@
kinetics = Arrhenius(A=(1.62e+06,'cm^3/(mol*s)'), n=1.87, Ea=(94.3429,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Dean, A. M. [118]""",
- longDesc =
+ longDesc =
"""
[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems.
@@ -4556,7 +4556,7 @@
kinetics = Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(52.9694,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 11,
shortDesc = """Estimate [W.H. Green]""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: X_H;O2b
""",
@@ -4569,11 +4569,11 @@
kinetics = Arrhenius(A=(3.558e+07,'cm^3/(mol*s)'), n=1.8, Ea=(39.2041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X
-Rate expressions for H atom abstraction from fuels.
+Rate expressions for H atom abstraction from fuels.
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a)
Verified by Karma James
@@ -4598,12 +4598,12 @@
kinetics = Arrhenius(A=(900000,'cm^3/(mol*s)'), n=2, Ea=(-4.74047,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
http://dx.doi.org/10.1016/S0010-2180(01)00373-X
-Rate expressions for H atom abstraction from fuels.
+Rate expressions for H atom abstraction from fuels.
pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b)
Verified by Karma James
@@ -4626,7 +4626,7 @@
kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.07098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
http://dx.doi.org/10.1016/S0010-2180(01)00373-X
@@ -4650,7 +4650,7 @@
kinetics = Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4673,7 +4673,7 @@
kinetics = Arrhenius(A=(47800,'cm^3/(mol*s)'), n=2.71, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4697,7 +4697,7 @@
kinetics = Arrhenius(A=(383000,'cm^3/(mol*s)'), n=2.41, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4724,7 +4724,7 @@
kinetics = Arrhenius(A=(1.68e+13,'cm^3/(mol*s)'), n=0, Ea=(85.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Walker, R. W. Reactions of HO 2 radicals in combustion chemistry.""",
- longDesc =
+ longDesc =
"""
Walker, R. W. Symposium (International) on Combustion. Vol. 22. No. 1. Elsevier, 1989.
Reactions of HO 2 radicals in combustion chemistry.
@@ -4750,7 +4750,7 @@
kinetics = Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(73.9982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4773,7 +4773,7 @@
kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4793,7 +4793,7 @@
kinetics = Arrhenius(A=(3.162e+11,'cm^3/(mol*s)'), n=0, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4816,7 +4816,7 @@
kinetics = Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0, Ea=(36.0818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4839,7 +4839,7 @@
kinetics = Arrhenius(A=(1.9e+10,'cm^3/(mol*s)'), n=0, Ea=(40.6005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4859,7 +4859,7 @@
kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(212.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4882,7 +4882,7 @@
kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(201.711,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4905,7 +4905,7 @@
kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(192.715,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""",
- longDesc =
+ longDesc =
"""
[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253.
Rate expressions for H atom abstraction from fuels.
@@ -4925,7 +4925,7 @@
kinetics = Arrhenius(A=(2.9e+14,'cm^3/(mol*s)','*|/',5), n=0, Ea=(236.982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(800,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -4951,7 +4951,7 @@
kinetics = Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')),
rank = 6,
shortDesc = """Knyazev et al. [119] Transition state theory.""",
- longDesc =
+ longDesc =
"""
[119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346.
H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom.
@@ -4967,9 +4967,9 @@
kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Baulch et al. [94] literature review.""",
- longDesc =
+ longDesc =
"""
-[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.;
+[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847.
H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -4997,7 +4997,7 @@
kinetics = Arrhenius(A=(57200,'cm^3/(mol*s)'), n=2.43, Ea=(26.2755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')),
rank = 6,
shortDesc = """Mebel et al. [122] Transition state theory.""",
- longDesc =
+ longDesc =
"""
[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189.
H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom.
@@ -5013,7 +5013,7 @@
kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)','*|/',5), n=2, Ea=(204.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -5039,7 +5039,7 @@
kinetics = Arrhenius(A=(4.12e+06,'cm^3/(mol*s)','*|/',3), n=1.82, Ea=(217.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -5067,7 +5067,7 @@
kinetics = Arrhenius(A=(1.82e+09,'cm^3/(mol*s)'), n=1.21, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2400,'K')),
rank = 6,
shortDesc = """Isaacson [123] Transition state theory.""",
- longDesc =
+ longDesc =
"""
[123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832.
H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -5091,7 +5091,7 @@
kinetics = Arrhenius(A=(0.1264,'cm^3/(mol*s)'), n=4, Ea=(69.8885,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Jodkowski et al. [100] ab initio calculations.""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;O_rad/NonDeC
""",
@@ -5104,9 +5104,9 @@
kinetics = Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(237.777,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Baulch et al. [95] literature review.""",
- longDesc =
+ longDesc =
"""
-[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
+[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom.
@@ -5133,7 +5133,7 @@
kinetics = Arrhenius(A=(0.0864,'cm^3/(mol*s)','*|/',2), n=4.14, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom.
@@ -5159,7 +5159,7 @@
kinetics = Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang et al. [91] literature review.""",
- longDesc =
+ longDesc =
"""
[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887.
CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom.
@@ -5186,7 +5186,7 @@
kinetics = Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom.
@@ -5215,7 +5215,7 @@
kinetics = Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(560,'K'), Tmax=(1410,'K')),
rank = 5,
shortDesc = """Heckmann et al. [124]""",
- longDesc =
+ longDesc =
"""
[124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543.
Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene
@@ -5233,7 +5233,7 @@
kinetics = Arrhenius(A=(7280,'cm^3/(mol*s)','*|/',5), n=2.85, Ea=(143.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom.
@@ -5259,7 +5259,7 @@
kinetics = Arrhenius(A=(2172,'cm^3/(mol*s)','*|/',5), n=2.88, Ea=(155.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom.
@@ -5285,7 +5285,7 @@
kinetics = Arrhenius(A=(1.54,'cm^3/(mol*s)'), n=3.95, Ea=(22.5099,'kJ/mol'), T0=(1,'K'), Tmin=(223,'K'), Tmax=(2400,'K')),
rank = 6,
shortDesc = """Melissas and Truhlar [125] Transition state theory.""",
- longDesc =
+ longDesc =
"""
[125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010.
CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom.
@@ -5301,7 +5301,7 @@
kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=5, Ea=(23.3467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Jodkowski et al. [100] ab initio calculations.""",
- longDesc =
+ longDesc =
"""
[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750.
CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper)
@@ -5321,7 +5321,7 @@
kinetics = Arrhenius(A=(1.812e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(77.7387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom.
@@ -5347,7 +5347,7 @@
kinetics = Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom.
@@ -5375,10 +5375,10 @@
kinetics = Arrhenius(A=(2.088e+11,'cm^3/(mol*s)','*|/',2.35), n=0, Ea=(18.577,'kJ/mol'), T0=(1,'K'), Tmin=(565,'K'), Tmax=(1000,'K')),
rank = 5,
shortDesc = """Park et al. [126]""",
- longDesc =
+ longDesc =
"""
[126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64.
-Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis.
+Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis.
Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy
@@ -5397,7 +5397,7 @@
kinetics = Arrhenius(A=(46920,'cm^3/(mol*s)','*|/',5), n=2.72, Ea=(159.996,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom.
@@ -5423,7 +5423,7 @@
kinetics = Arrhenius(A=(18120,'cm^3/(mol*s)','*|/',5), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang et al. [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom.
@@ -5450,10 +5450,10 @@
kinetics = Arrhenius(A=(1.551e+06,'cm^3/(mol*s)'), n=2.2, Ea=(18.3785,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')),
rank = 6,
shortDesc = """Taylor et al. [127] Transition state theory.""",
- longDesc =
+ longDesc =
"""
[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497.
-CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?)
+CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?)
C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom.
@@ -5468,7 +5468,7 @@
kinetics = Arrhenius(A=(0.000615,'cm^3/(mol*s)'), n=4.9, Ea=(28.1165,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Jodkowski et al. [100] ab initio calculations.""",
- longDesc =
+ longDesc =
"""
[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750.
CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper)
@@ -5488,7 +5488,7 @@
kinetics = Arrhenius(A=(24420,'cm^3/(mol*s)'), n=2.8, Ea=(-1.75728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Jodkowski et al. [100] ab initio calculations.""",
- longDesc =
+ longDesc =
"""
[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750.
CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper)
@@ -5509,7 +5509,7 @@
kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)','*|/',10), n=3.46, Ea=(31.2545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [91] literature review.""",
- longDesc =
+ longDesc =
"""
[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887.
C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom.
@@ -5535,7 +5535,7 @@
kinetics = Arrhenius(A=(60.4,'cm^3/(mol*s)','*|/',5), n=2.95, Ea=(50.1243,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [91] literature review.""",
- longDesc =
+ longDesc =
"""
[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887.
C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom.
@@ -5569,7 +5569,7 @@
kinetics = Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [91] literature review.""",
- longDesc =
+ longDesc =
"""
[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887.
C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -5598,7 +5598,7 @@
kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [91] literature review.""",
- longDesc =
+ longDesc =
"""
[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887.
C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -5628,7 +5628,7 @@
kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)','*|/',3), n=1.9, Ea=(170.958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [91] literature review.""",
- longDesc =
+ longDesc =
"""
[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887.
C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -5656,7 +5656,7 @@
kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)','*|/',3), n=2, Ea=(183.482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [91] literature review.""",
- longDesc =
+ longDesc =
"""
[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887.
C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -5684,12 +5684,12 @@
kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(20.5434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [92] literature review.""",
- longDesc =
+ longDesc =
"""
[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1.
Iso-C4H10 + CH2 --> tert-C4H9 + CH3
-pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
+pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25.
@@ -5714,12 +5714,12 @@
kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)','*|/',5), n=3.46, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [92] literature review.""",
- longDesc =
+ longDesc =
"""
[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1.
Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4
-pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
+pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19.
@@ -5744,12 +5744,12 @@
kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [92] literature review.""",
- longDesc =
+ longDesc =
"""
[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1.
Iso-C4H10 + C2H --> tert-C4H9 + C2H2
-pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
+pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21.
@@ -5775,12 +5775,12 @@
kinetics = Arrhenius(A=(34300,'cm^3/(mol*s)','*|/',5), n=2.5, Ea=(175.477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [92] literature review.""",
- longDesc =
+ longDesc =
"""
[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1.
Iso-C4H10 + HCO --> tert-C4H9 + CH2O
-pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
+pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15.
@@ -5791,7 +5791,7 @@
Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author
recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms).
-The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the
+The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the
rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1
H-atoms) and the Ea decreased by 20 kJ/mol.
MRH 31-Aug-2009
@@ -5807,12 +5807,12 @@
kinetics = Arrhenius(A=(34300,'cm^3/(mol*s)','*|/',10), n=2.5, Ea=(188.001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [92] literature review.""",
- longDesc =
+ longDesc =
"""
[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1.
Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO
-pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
+pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22.
@@ -5836,7 +5836,7 @@
kinetics = Arrhenius(A=(1.4336e+14,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Hua, Ruscic, and Wang 2005, transition state theory.""",
- longDesc =
+ longDesc =
"""
FORMER RATES
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
@@ -5874,7 +5874,7 @@
kinetics = Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K')),
rank = 6,
shortDesc = """Mahmud et al. [128] Transition state theory""",
- longDesc =
+ longDesc =
"""
[128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568.
C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom.
@@ -5890,7 +5890,7 @@
kinetics = Arrhenius(A=(632,'cm^3/(mol*s)','*|/',10), n=3.13, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom.
@@ -5918,9 +5918,9 @@
kinetics = Arrhenius(A=(2.052e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(109.161,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Baulch et al. [95] literature review.""",
- longDesc =
+ longDesc =
"""
-[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
+[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom.
@@ -5946,7 +5946,7 @@
kinetics = Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(116.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [93] literature review.""",
- longDesc =
+ longDesc =
"""
[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221.
CH3CH=CH2 + O --> CH3C=CH2 + OH
@@ -5981,7 +5981,7 @@
kinetics = Arrhenius(A=(409000,'cm^3/(mol*s)','*|/',4), n=2.5, Ea=(40.9614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [93] literature review.""",
- longDesc =
+ longDesc =
"""
[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221.
CH3CH=CH2 + H --> CH3C=CH2 + H2
@@ -6011,7 +6011,7 @@
kinetics = Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(87.1946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [93] literature review.""",
- longDesc =
+ longDesc =
"""
[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221.
CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4
@@ -6040,7 +6040,7 @@
kinetics = Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [93] literature review.""",
- longDesc =
+ longDesc =
"""
[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221.
CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4
@@ -6070,10 +6070,10 @@
kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [93] literature review.""",
- longDesc =
+ longDesc =
"""
[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221.
-CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2
+CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2
pg 241
@@ -6096,7 +6096,7 @@
kinetics = Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(109.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [93] literature review.""",
- longDesc =
+ longDesc =
"""
[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221.
CH3CH=CH2 + OH --> CH3C=CH2 + H2O
@@ -6128,7 +6128,7 @@
kinetics = Arrhenius(A=(2.42e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(311.792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6156,7 +6156,7 @@
kinetics = Arrhenius(A=(2.72e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(174.389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom.
@@ -6182,7 +6182,7 @@
kinetics = Arrhenius(A=(14500,'cm^3/(mol*s)','*|/',10), n=2.68, Ea=(213.593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6208,7 +6208,7 @@
kinetics = Arrhenius(A=(1.2624e+14,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), Tmin=(1200,'K'), Tmax=(1700,'K')),
rank = 10,
shortDesc = """Asaba et al. [129]. Data are estimated.""",
- longDesc =
+ longDesc =
"""
[129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1.
Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom.
@@ -6224,7 +6224,7 @@
kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.8, Ea=(68.4084,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(800,'K')),
rank = 10,
shortDesc = """Mebel et al. [122] RRK(M) extrapolation.""",
- longDesc =
+ longDesc =
"""
[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189.
Rate constant is high pressure limit. Benzene + H --> phenyl + H2
@@ -6242,7 +6242,7 @@
kinetics = Arrhenius(A=(6.3e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(85.3118,'kJ/mol'), T0=(1,'K'), Tmin=(650,'K'), Tmax=(770,'K')),
rank = 11,
shortDesc = """Zhang et al. [131]""",
- longDesc =
+ longDesc =
"""
[131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541.
Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6
@@ -6260,9 +6260,9 @@
kinetics = Arrhenius(A=(1.632e+08,'cm^3/(mol*s)','*|/',2), n=1.42, Ea=(124.516,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Baulch et al. [95] literature review.""",
- longDesc =
+ longDesc =
"""
-[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
+[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom.
@@ -6290,7 +6290,7 @@
kinetics = Arrhenius(A=(9.36e+07,'cm^3/(mol*s)'), n=2.05, Ea=(158.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2200,'K')),
rank = 6,
shortDesc = """Michael et al. [132] Transition state theory.""",
- longDesc =
+ longDesc =
"""
[132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942.
CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6306,9 +6306,9 @@
kinetics = Arrhenius(A=(4.16e+11,'cm^3/(mol*s)','*|/',2), n=0.57, Ea=(11.5478,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2200,'K')),
rank = 10,
shortDesc = """Baulch et al. [95] literature review.""",
- longDesc =
+ longDesc =
"""
-[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
+[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6335,7 +6335,7 @@
kinetics = Arrhenius(A=(6.04e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3
@@ -6364,9 +6364,9 @@
kinetics = Arrhenius(A=(7.78e-08,'cm^3/(mol*s)','*|/',1.58), n=6.1, Ea=(8.24248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Baulch et al. [94] literature review.""",
- longDesc =
+ longDesc =
"""
-[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.;
+[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847.
CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6394,7 +6394,7 @@
kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6422,7 +6422,7 @@
kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(29.1206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [91] literature review.""",
- longDesc =
+ longDesc =
"""
[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887.
CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6452,12 +6452,12 @@
kinetics = Arrhenius(A=(3.26e+09,'cm^3/(mol*s)','*|/',5), n=0, Ea=(14.895,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [92] literature review.""",
- longDesc =
+ longDesc =
"""
[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1.
CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom.
-pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
+pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane.
Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12.
@@ -6484,7 +6484,7 @@
kinetics = Arrhenius(A=(5420,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6512,7 +6512,7 @@
kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6538,9 +6538,9 @@
kinetics = Arrhenius(A=(3.44e+09,'cm^3/(mol*s)','*|/',5), n=1.18, Ea=(-1.8828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
rank = 10,
shortDesc = """Baulch et al. [95] literature review.""",
- longDesc =
+ longDesc =
"""
-[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
+[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom.
@@ -6567,7 +6567,7 @@
kinetics = Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6595,7 +6595,7 @@
kinetics = Arrhenius(A=(41200,'cm^3/(mol*s)'), n=2.5, Ea=(42.7186,'kJ/mol'), T0=(1,'K'), Tmin=(641,'K'), Tmax=(1600,'K')),
rank = 10,
shortDesc = """Eiteneer et al. [133] literature review.""",
- longDesc =
+ longDesc =
"""
[133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196.
CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom.
@@ -6611,9 +6611,9 @@
kinetics = Arrhenius(A=(6.02e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(163.804,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1100,'K')),
rank = 10,
shortDesc = """Baulch et al. [95] literature review.""",
- longDesc =
+ longDesc =
"""
-[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
+[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
CH3CHO + O2 --> CH3CO + HO2
@@ -6642,7 +6642,7 @@
kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(7.48936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Warnatz [134] literature review""",
- longDesc =
+ longDesc =
"""
[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197.
CH3CHO + O --> CH3CO + OH
@@ -6658,7 +6658,7 @@
kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(17.6146,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 10,
shortDesc = """Warnatz [134] literature review""",
- longDesc =
+ longDesc =
"""
[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197.
CH3CHO + H --> CH3CO + H2
@@ -6674,9 +6674,9 @@
kinetics = Arrhenius(A=(1.99e-06,'cm^3/(mol*s)','*|/',2), n=5.64, Ea=(10.2926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1250,'K')),
rank = 10,
shortDesc = """Baulch et al. [95] literature review.""",
- longDesc =
+ longDesc =
"""
-[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
+[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
CH3CHO + CH3 --> CH3CO + CH4
@@ -6705,7 +6705,7 @@
kinetics = Arrhenius(A=(7.6e+11,'cm^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), Tmin=(790,'K'), Tmax=(810,'K')),
rank = 11,
shortDesc = """Loser et al. [135] bond strength-bond length method.""",
- longDesc =
+ longDesc =
"""
[135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237.
CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2
@@ -6721,7 +6721,7 @@
kinetics = Arrhenius(A=(8.13e+10,'cm^3/(mol*s)'), n=0, Ea=(15.3971,'kJ/mol'), T0=(1,'K'), Tmin=(480,'K'), Tmax=(520,'K')),
rank = 11,
shortDesc = """Scherzer et al. [136] bond energy-bond order method.""",
- longDesc =
+ longDesc =
"""
[136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300.
CH3CHO + C2H3 --> CH3CO + C2H4
@@ -6737,7 +6737,7 @@
kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')),
rank = 6,
shortDesc = """Taylor et al. [127] Transition state theory.""",
- longDesc =
+ longDesc =
"""
[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497.
CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit.
@@ -6759,9 +6759,9 @@
kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), Tmin=(900,'K'), Tmax=(1200,'K')),
rank = 10,
shortDesc = """Baulch et al. [95] literature review.""",
- longDesc =
+ longDesc =
"""
-[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
+[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
CH3CHO + HO2 --> CH3CO + H2O2
@@ -6789,12 +6789,12 @@
kinetics = Arrhenius(A=(9.3e+12,'cm^3/(mol*s)'), n=0, Ea=(310.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """Mayer et al. [137] Bond energy-bond order.""",
- longDesc =
+ longDesc =
"""
[137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628.
http://dx.doi.org/10.1021/j100853a066
-H2O + O2 --> OH + HO2.
+H2O + O2 --> OH + HO2.
C.D.W divided original rate expression by 2, to get rate expression per H atom.
Converted to training reaction from rate rule: O_pri;O2b
@@ -6808,7 +6808,7 @@
kinetics = Arrhenius(A=(5.26e+09,'cm^3/(mol*s)'), n=1.2, Ea=(74.6007,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(1000,'K')),
rank = 6,
shortDesc = """Karach et al. [138] Transition state theory.""",
- longDesc =
+ longDesc =
"""
[138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918.
H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom.
@@ -6824,9 +6824,9 @@
kinetics = Arrhenius(A=(4.52e+08,'cm^3/(mol*s)','*|/',1.6), n=1.6, Ea=(80.8349,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Baulch et al. [95] literature review.""",
- longDesc =
+ longDesc =
"""
-[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
+[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.;
Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom.
@@ -6858,7 +6858,7 @@
kinetics = Arrhenius(A=(6.4,'cm^3/(mol*s)'), n=3.31, Ea=(52.551,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """Ma et al. [140] Transition state theory.""",
- longDesc =
+ longDesc =
"""
[140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37.
H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom.
@@ -6874,7 +6874,7 @@
kinetics = Arrhenius(A=(3.4e+06,'cm^3/(mol*s)','*|/',2), n=1.44, Ea=(84.8097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom.
@@ -6900,7 +6900,7 @@
kinetics = Arrhenius(A=(484,'cm^3/(mol*s)','*|/',5), n=2.9, Ea=(62.1742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom.
@@ -6926,7 +6926,7 @@
kinetics = Arrhenius(A=(2.36e+08,'cm^3/(mol*s)','*|/',5), n=1.35, Ea=(120.792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [89] literature review.""",
- longDesc =
+ longDesc =
"""
[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom.
@@ -6952,7 +6952,7 @@
kinetics = Arrhenius(A=(0.348,'cm^3/(mol*s)'), n=3.8, Ea=(48.0742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Jodkowski et al. [100] ab initio calculations.""",
- longDesc =
+ longDesc =
"""
[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750.
H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper
@@ -6970,7 +6970,7 @@
kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)','*|/',2.51), n=0, Ea=(21.3227,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K')),
rank = 10,
shortDesc = """Warnatz [134] literature review""",
- longDesc =
+ longDesc =
"""
[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197.
CH3OH + O --> CH3O + OH
@@ -6986,12 +6986,12 @@
kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [90] literature review.""",
- longDesc =
+ longDesc =
"""
[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471.
CH3OH + CH2 --> CH3O + CH3
-pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol.
+pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol.
//Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25.
@@ -7019,7 +7019,7 @@
kinetics = Arrhenius(A=(0.00037,'cm^3/(mol*s)'), n=4.7, Ea=(24.1835,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Jodkowski et al. [100] ab initio calculations.""",
- longDesc =
+ longDesc =
"""
[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750.
The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper)
@@ -7037,12 +7037,12 @@
kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [90] literature review.""",
- longDesc =
+ longDesc =
"""
[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471.
CH3OH + C2H5 --> CH3O + C2H6
-pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol.
+pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol.
Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17.
@@ -7070,7 +7070,7 @@
kinetics = Arrhenius(A=(14.5,'cm^3/(mol*s)','*|/',5), n=3.1, Ea=(43.2207,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [91] literature review.""",
- longDesc =
+ longDesc =
"""
[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887.
CH3OH + iso-C3H7 --> CH3O + C3H8
@@ -7104,7 +7104,7 @@
kinetics = Arrhenius(A=(1510,'cm^3/(mol*s)','*|/',10), n=1.8, Ea=(39.1622,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [92] literature review.""",
- longDesc =
+ longDesc =
"""
[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1.
CH3OH + tert-C4H9 --> CH3O + iso-C4H10
@@ -7137,12 +7137,12 @@
kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [90] literature review.""",
- longDesc =
+ longDesc =
"""
[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471.
CH3OH + C2H3 --> CH3O + C2H4
-pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol.
+pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol.
Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19.
@@ -7166,12 +7166,12 @@
kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 10,
shortDesc = """Tsang [90] literature review.""",
- longDesc =
+ longDesc =
"""
[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471.
CH3OH + C2H --> CH3O + C2H2
-pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol.
+pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol.
Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21.
@@ -7195,7 +7195,7 @@
kinetics = Arrhenius(A=(17.3,'cm^3/(mol*s)'), n=3.4, Ea=(-4.76976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Jodkowski et al. [100] ab initio calculations.""",
- longDesc =
+ longDesc =
"""
[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750.
The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper)
@@ -7213,7 +7213,7 @@
kinetics = Arrhenius(A=(5.76,'cm^3/(mol*s)'), n=3.16, Ea=(3.138,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2
@@ -7244,7 +7244,7 @@
kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.42, Ea=(5.98312,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3*CHCH2CH2OH = nButanol + HO2
@@ -7275,7 +7275,7 @@
kinetics = Arrhenius(A=(0.629,'cm^3/(mol*s)'), n=3.52, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3CH2*CHCH2OH = nButanol + HO2
@@ -7306,7 +7306,7 @@
kinetics = Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(7.3132,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3CH2CH2*CHOH = nButanol + HO2
@@ -7337,7 +7337,7 @@
kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(1.92464,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2
@@ -7360,7 +7360,7 @@
kinetics = Arrhenius(A=(1.75,'cm^3/(mol*s)'), n=2.91, Ea=(-1.71544,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2
@@ -7383,7 +7383,7 @@
kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(4.26768,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2
@@ -7406,7 +7406,7 @@
kinetics = Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2
@@ -7429,7 +7429,7 @@
kinetics = Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(6.52704,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2
@@ -7452,7 +7452,7 @@
kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Orad_O_H;O_rad/NonDeO
""",
@@ -7465,7 +7465,7 @@
kinetics = Arrhenius(A=(0.1226,'cm^3/(mol*s)'), n=3.95, Ea=(51.1285,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/o HR corrections
CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2
@@ -7479,10 +7479,10 @@
The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02.
There are no rate coefficients for this reaction in the literature (based on MRH's limited search).
- Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of
+ Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of
CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1.
This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K.
-
+
The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1.
This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K.
@@ -7497,7 +7497,7 @@
kinetics = Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(29.8373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value.
@@ -7520,7 +7520,7 @@
kinetics = Arrhenius(A=(2.12e-06,'cm^3/(mol*s)'), n=5.06, Ea=(20.4598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value.
@@ -7543,7 +7543,7 @@
kinetics = Arrhenius(A=(5.034e-05,'cm^3/(mol*s)'), n=4.89, Ea=(18.0749,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value.
@@ -7566,7 +7566,7 @@
kinetics = Arrhenius(A=(8.64e-05,'cm^3/(mol*s)'), n=4.52, Ea=(6.10864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value.
@@ -7589,7 +7589,7 @@
kinetics = Arrhenius(A=(2.946e-05,'cm^3/(mol*s)'), n=5.07, Ea=(15.3134,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value.
@@ -7612,7 +7612,7 @@
kinetics = Arrhenius(A=(3.498,'cm^3/(mol*s)'), n=3.74, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value.
@@ -7635,7 +7635,7 @@
kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value.
@@ -7662,7 +7662,7 @@
kinetics = Arrhenius(A=(4.92e-06,'cm^3/(mol*s)'), n=4.98, Ea=(13.3051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value.
@@ -7689,7 +7689,7 @@
kinetics = Arrhenius(A=(9.33e-06,'cm^3/(mol*s)'), n=4.97, Ea=(15.2298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value.
@@ -7712,7 +7712,7 @@
kinetics = Arrhenius(A=(0.357,'cm^3/(mol*s)'), n=3.9, Ea=(7.57304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value.
@@ -7735,7 +7735,7 @@
kinetics = Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value.
@@ -7762,7 +7762,7 @@
kinetics = Arrhenius(A=(1.41e-05,'cm^3/(mol*s)'), n=4.83, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -7789,7 +7789,7 @@
kinetics = Arrhenius(A=(8.5e-06,'cm^3/(mol*s)'), n=5.01, Ea=(20.9618,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value.
@@ -7812,7 +7812,7 @@
kinetics = Arrhenius(A=(0.03042,'cm^3/(mol*s)'), n=4.52, Ea=(18.4854,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value.
@@ -7835,7 +7835,7 @@
kinetics = Arrhenius(A=(5.49,'cm^3/(mol*s)'), n=3.33, Ea=(2.63592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -7862,7 +7862,7 @@
kinetics = Arrhenius(A=(9.33e-05,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value.
@@ -7885,7 +7885,7 @@
kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.09, Ea=(5.48104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value.
@@ -7908,7 +7908,7 @@
kinetics = Arrhenius(A=(0.000312,'cm^3/(mol*s)'), n=4.31, Ea=(14.1838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value.
@@ -7931,7 +7931,7 @@
kinetics = Arrhenius(A=(0.000485,'cm^3/(mol*s)'), n=4.37, Ea=(40.4174,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -7954,7 +7954,7 @@
kinetics = Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.02, Ea=(33.1373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value.
@@ -7977,7 +7977,7 @@
kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(12.6775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -8000,7 +8000,7 @@
kinetics = Arrhenius(A=(4.512e-07,'cm^3/(mol*s)'), n=5.77, Ea=(72.2118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value.
@@ -8023,7 +8023,7 @@
kinetics = Arrhenius(A=(0.00173499,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """SSM due to lack of better value ref rate rule 525""",
- longDesc =
+ longDesc =
"""
This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2
@@ -8042,7 +8042,7 @@
kinetics = Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(40.9195,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value.
@@ -8065,7 +8065,7 @@
kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """SSM due to lack of better value ref rate rule 527""",
- longDesc =
+ longDesc =
"""
This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O*
@@ -8084,7 +8084,7 @@
kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2
The rate rule is valid in a range of temperature from 300 -2000 K.
@@ -8109,7 +8109,7 @@
kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """SSM due to lack of better value ref rate rule 529""",
- longDesc =
+ longDesc =
"""
This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2
@@ -8131,7 +8131,7 @@
kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(29.9574,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value.
The rate rule is valid in a range of temperature from 300 -2000 K.
@@ -8156,7 +8156,7 @@
kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """SSM due to lack of better value ref rate rule 531""",
- longDesc =
+ longDesc =
"""
This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O*
@@ -8175,7 +8175,7 @@
kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-31.2963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2
The rate rule is valid in a range of temperature from 300 -2000 K.
@@ -8200,7 +8200,7 @@
kinetics = Arrhenius(A=(6e+13,'cm^3/(mol*s)','+|-',1.6e+12), n=0, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(294,'K'), Tmax=(376,'K')),
rank = 10,
shortDesc = """Matsugi et al 10.1021/jp1012494""",
- longDesc =
+ longDesc =
"""
For CH4 + C2 = CH3 + C2H
@@ -8214,13 +8214,13 @@
rates are plotted but the expression is not reported.
k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1
-which gives
+which gives
A = 6e13+-1.3e13 cm3/mole/s
n = 0
Ea = 1.05+-0.12 kcal/mol
The degeneracy of this reaction is 8 though, so per-site A is:
A = 7.5e12+-1.6e12
-
+
(See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.)
Converted to training reaction from rate rule: C_methane;C2b
@@ -8234,7 +8234,7 @@
kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MHS CBS-QB3 w/1dHR calculations""",
- longDesc =
+ longDesc =
"""
Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO*
Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3
@@ -8264,7 +8264,7 @@
kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MHS CBS-QB3 w/1dHR calculations, see node 534.""",
- longDesc =
+ longDesc =
"""
Rxn family nodes: H2O2 + O_rad/OneDeC
@@ -8282,7 +8282,7 @@
kinetics = Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MHS CBS-QB3 w/1dHR calculations""",
- longDesc =
+ longDesc =
"""
Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO*
Rxn family nodes: H2O2 + OOCH3
@@ -8312,7 +8312,7 @@
kinetics = Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations, w/1dHR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/1d hindered rotor corrections
Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2
@@ -8352,7 +8352,7 @@
kinetics = Arrhenius(A=(0.0702,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(45.773,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MHS CBS-QB3 w/1dHR calculations""",
- longDesc =
+ longDesc =
"""
MHS CBS-QB3 calculations w/1d hindered rotor corrections
Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2
@@ -8382,7 +8382,7 @@
kinetics = Arrhenius(A=(0.000191,'cm^3/(mol*s)','*|/',3), n=4.25, Ea=(3.38904,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MHS CBS-QB3 w/o 1dHR calculations""",
- longDesc =
+ longDesc =
"""
MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions)
Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O
@@ -8405,7 +8405,7 @@
kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(10.8366,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 6,
shortDesc = """Tully et al. experimental data (changed to per H)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;O_pri_rad
""",
@@ -8418,7 +8418,7 @@
kinetics = Arrhenius(A=(3.96e+11,'cm^3/(mol*s)'), n=0, Ea=(58.9107,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')),
rank = 6,
shortDesc = """Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;O_rad/NonDeO
""",
@@ -8431,7 +8431,7 @@
kinetics = Arrhenius(A=(2.66e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;O_rad/NonDeO
""",
@@ -8444,7 +8444,7 @@
kinetics = Arrhenius(A=(1.33e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;O_rad/NonDeO
""",
@@ -8457,7 +8457,7 @@
kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')),
rank = 6,
shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;O2b
""",
@@ -8470,7 +8470,7 @@
kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')),
rank = 11,
shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;O2b
""",
@@ -8483,7 +8483,7 @@
kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')),
rank = 11,
shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;O2b
""",
@@ -8496,7 +8496,7 @@
kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """[AJ]Assumed to be same as for ROOH_sec""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_pri;C_rad/H/NonDeC
""",
@@ -8509,7 +8509,7 @@
kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 6,
shortDesc = """[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_sec;C_rad/H/NonDeC
""",
@@ -8522,7 +8522,7 @@
kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """[AJ]Assumed to be same as for C_rad/H/NonDeC""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/Cs
""",
@@ -8535,7 +8535,7 @@
kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """[AJ]Assumed to be same as for C_rad/H/NonDeC""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/Cs
""",
@@ -8548,7 +8548,7 @@
kinetics = Arrhenius(A=(5.066e-14,'cm^3/(mol*s)'), n=7.18, Ea=(-22.0497,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """[AJ] Assumed to be same as for ROOH_sec""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_pri;C_rad/OOH/Cs/Cs
""",
@@ -8561,7 +8561,7 @@
kinetics = Arrhenius(A=(5.066e-14,'cm^3/(mol*s)'), n=7.18, Ea=(-22.0497,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 6,
shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_sec;C_rad/OOH/Cs/Cs
""",
@@ -8574,7 +8574,7 @@
kinetics = Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(177.164,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """[AJ] Assumed to be same as for ROOH_sec""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_pri;CO_rad/NonDe
""",
@@ -8587,7 +8587,7 @@
kinetics = Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(177.164,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 6,
shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_sec;CO_rad/NonDe
""",
@@ -8600,7 +8600,7 @@
kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """[AJ] Assumed to be same as for ROOH_sec""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_pri;C_rad/H/CO/Cs
""",
@@ -8613,7 +8613,7 @@
kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """[AJ] Assumed to be same as for C_rad/H2/CO""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_sec;C_rad/H/CO/Cs
""",
@@ -8626,7 +8626,7 @@
kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 11,
shortDesc = """[AJ] Assumed to be same as for ROOH_sec""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/CO
""",
@@ -8639,7 +8639,7 @@
kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')),
rank = 6,
shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/CO
""",
@@ -8652,7 +8652,7 @@
kinetics = Arrhenius(A=(4.36e-10,'cm^3/(mol*s)'), n=4.56, Ea=(89.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """CAC CBS-QB3 calc, 1dhr""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CsS
""",
@@ -8665,7 +8665,7 @@
kinetics = Arrhenius(A=(0.377,'cm^3/(mol*s)'), n=3.63, Ea=(77.4877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """CAC CBS-QB3 calc, 1dhr""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cs
""",
@@ -8678,7 +8678,7 @@
kinetics = Arrhenius(A=(192.2,'cm^3/(mol*s)'), n=3.34, Ea=(-1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """CAC CBS-QB3 1dhr""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;S_pri_rad
""",
@@ -8691,7 +8691,7 @@
kinetics = Arrhenius(A=(24.2,'cm^3/(mol*s)'), n=3.35, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """CAC CBS-QB3 1dhr""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;Cs_rad
""",
@@ -8704,7 +8704,7 @@
kinetics = Arrhenius(A=(0.0376,'cm^3/(mol*s)'), n=4.57, Ea=(16.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """CAC CBS-QB3, HO approx""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;S_rad/NonDeC
""",
@@ -8717,7 +8717,7 @@
kinetics = Arrhenius(A=(1353,'cm^3/(mol*s)'), n=3.2, Ea=(14.6022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""",
- longDesc =
+ longDesc =
"""
[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750.
@@ -8738,7 +8738,7 @@
kinetics = Arrhenius(A=(2.35e-06,'cm^3/(mol*s)'), n=4.84, Ea=(17.8657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""",
- longDesc =
+ longDesc =
"""
MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_.
@@ -8765,7 +8765,7 @@
kinetics = Arrhenius(A=(395,'cm^3/(mol*s)'), n=3.17, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;CS_pri_rad
""",
@@ -8778,7 +8778,7 @@
kinetics = Arrhenius(A=(166400,'cm^3/(mol*s)'), n=2.3, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_methyl
""",
@@ -8791,7 +8791,7 @@
kinetics = Arrhenius(A=(1.26e+08,'cm^3/(mol*s)'), n=1.71, Ea=(-2.80328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 5,
shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;O_pri_rad
""",
@@ -8804,7 +8804,7 @@
kinetics = Arrhenius(A=(203000,'cm^3/(mol*s)'), n=2.41, Ea=(-17.531,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 5,
shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;O_pri_rad
""",
@@ -8817,7 +8817,7 @@
kinetics = Arrhenius(A=(1.32e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1.96648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 5,
shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;O_rad/NonDeC
""",
@@ -8830,7 +8830,7 @@
kinetics = Arrhenius(A=(41800,'cm^3/(mol*s)'), n=2.44, Ea=(4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 5,
shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;O_rad/NonDeC
""",
@@ -8843,7 +8843,7 @@
kinetics = Arrhenius(A=(0.000194,'cm^3/(mol*s)'), n=4.68, Ea=(26.401,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 5,
shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CO/H/NonDe;C_rad/H/CsS
""",
@@ -8856,7 +8856,7 @@
kinetics = Arrhenius(A=(0.512,'cm^3/(mol*s)'), n=3.74, Ea=(15.5645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """CAC calculation CBS-QB3 1dhr""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CsOS;Cs_rad
""",
@@ -8869,7 +8869,7 @@
kinetics = Arrhenius(A=(1.34,'cm^3/(mol*s)'), n=3.51, Ea=(-3.5564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 5,
shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CO;Cs_rad
""",
@@ -8882,7 +8882,7 @@
kinetics = Arrhenius(A=(111000,'cm^3/(mol*s)'), n=2.47, Ea=(24.9366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CsOS;S_pri_rad
""",
@@ -8895,7 +8895,7 @@
kinetics = Arrhenius(A=(11900,'cm^3/(mol*s)'), n=2.9, Ea=(0.75312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CO/H/NonDe;S_pri_rad
""",
@@ -8908,7 +8908,7 @@
kinetics = Arrhenius(A=(0.0204,'cm^3/(mol*s)'), n=4.42, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: O/H/OneDe;S_pri_rad
""",
@@ -8921,7 +8921,7 @@
kinetics = Arrhenius(A=(2.95e-06,'cm^3/(mol*s)'), n=5.63, Ea=(49.162,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: O/H/OneDe;S_rad/NonDeC
""",
@@ -8934,7 +8934,7 @@
kinetics = Arrhenius(A=(5.52e+06,'cm^3/(mol*s)'), n=1.94, Ea=(21.1707,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_pri;NH2_rad
""",
@@ -8947,7 +8947,7 @@
kinetics = Arrhenius(A=(0.1016,'cm^3/(mol*s)'), n=4.24, Ea=(55.1451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_methyl
""",
@@ -8960,7 +8960,7 @@
kinetics = Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(23.6919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_sec;NH2_rad
""",
@@ -8973,7 +8973,7 @@
kinetics = Arrhenius(A=(0.01176,'cm^3/(mol*s)'), n=4.24, Ea=(38.451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cs
""",
@@ -8986,7 +8986,7 @@
kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(24.7312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_ter;NH2_rad
""",
@@ -8999,7 +8999,7 @@
kinetics = Arrhenius(A=(0.01768,'cm^3/(mol*s)'), n=4.24, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/NonDeC
""",
@@ -9012,7 +9012,7 @@
kinetics = Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(48.8667,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: N3s_H;H_rad
""",
@@ -9025,7 +9025,7 @@
kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.24, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/Cs3
""",
@@ -9038,7 +9038,7 @@
kinetics = Arrhenius(A=(5.1e+08,'cm^3/(mol*s)'), n=1.5, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: N3s_H;O_atom_triplet
""",
@@ -9051,7 +9051,7 @@
kinetics = Arrhenius(A=(0.2016,'cm^3/(mol*s)'), n=4.24, Ea=(92.4246,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cd
""",
@@ -9064,7 +9064,7 @@
kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(109.424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: N3s_H;O_pri_rad
""",
@@ -9077,7 +9077,7 @@
kinetics = Arrhenius(A=(0.04536,'cm^3/(mol*s)'), n=4.24, Ea=(80.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCs
""",
@@ -9090,7 +9090,7 @@
kinetics = Arrhenius(A=(2.43e+06,'cm^3/(mol*s)'), n=1.87, Ea=(86.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: N3s_H;C_methyl
""",
@@ -9103,7 +9103,7 @@
kinetics = Arrhenius(A=(0.007048,'cm^3/(mol*s)'), n=4.24, Ea=(76.0233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCs2
""",
@@ -9116,7 +9116,7 @@
kinetics = Arrhenius(A=(0.152,'cm^3/(mol*s)'), n=4.24, Ea=(118.742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd
""",
@@ -9129,7 +9129,7 @@
kinetics = Arrhenius(A=(0.007688,'cm^3/(mol*s)'), n=4.24, Ea=(103.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCdCs
""",
@@ -9142,7 +9142,7 @@
kinetics = Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.24, Ea=(87.4038,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Ct
""",
@@ -9155,7 +9155,7 @@
kinetics = Arrhenius(A=(0.01088,'cm^3/(mol*s)'), n=4.24, Ea=(74.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCs
""",
@@ -9168,7 +9168,7 @@
kinetics = Arrhenius(A=(0.004392,'cm^3/(mol*s)'), n=4.24, Ea=(72.425,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCs2
""",
@@ -9181,7 +9181,7 @@
kinetics = Arrhenius(A=(0.04616,'cm^3/(mol*s)'), n=4.24, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCt
""",
@@ -9194,7 +9194,7 @@
kinetics = Arrhenius(A=(0.001288,'cm^3/(mol*s)'), n=4.24, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCtCs
""",
@@ -9207,7 +9207,7 @@
kinetics = Arrhenius(A=(0.0984,'cm^3/(mol*s)'), n=4.24, Ea=(81.5964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cb
""",
@@ -9220,7 +9220,7 @@
kinetics = Arrhenius(A=(0.02888,'cm^3/(mol*s)'), n=4.24, Ea=(70.651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CbCs
""",
@@ -9233,7 +9233,7 @@
kinetics = Arrhenius(A=(0.0007816,'cm^3/(mol*s)'), n=4.24, Ea=(72.2577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CbCs2
""",
@@ -9246,7 +9246,7 @@
kinetics = Arrhenius(A=(0.0952,'cm^3/(mol*s)'), n=4.24, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_pri_rad
""",
@@ -9259,7 +9259,7 @@
kinetics = Arrhenius(A=(0.05376,'cm^3/(mol*s)'), n=4.24, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/NonDeC
""",
@@ -9272,7 +9272,7 @@
kinetics = Arrhenius(A=(0.04512,'cm^3/(mol*s)'), n=4.24, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Cd
""",
@@ -9285,7 +9285,7 @@
kinetics = Arrhenius(A=(0.1136,'cm^3/(mol*s)'), n=4.24, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cb_rad
""",
@@ -9298,7 +9298,7 @@
kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.24, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Ct
""",
@@ -9311,7 +9311,7 @@
kinetics = Arrhenius(A=(0.0366,'cm^3/(mol*s)'), n=4.24, Ea=(77.8642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_methyl
""",
@@ -9324,7 +9324,7 @@
kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.24, Ea=(61.1701,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cs
""",
@@ -9337,7 +9337,7 @@
kinetics = Arrhenius(A=(0.00362,'cm^3/(mol*s)'), n=4.24, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/NonDeC
""",
@@ -9350,7 +9350,7 @@
kinetics = Arrhenius(A=(0.000816,'cm^3/(mol*s)'), n=4.24, Ea=(45.6893,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/Cs3
""",
@@ -9363,7 +9363,7 @@
kinetics = Arrhenius(A=(0.05,'cm^3/(mol*s)'), n=4.24, Ea=(115.144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cd
""",
@@ -9376,7 +9376,7 @@
kinetics = Arrhenius(A=(0.00848,'cm^3/(mol*s)'), n=4.24, Ea=(103.261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCs
""",
@@ -9389,7 +9389,7 @@
kinetics = Arrhenius(A=(0.000996,'cm^3/(mol*s)'), n=4.24, Ea=(98.7424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCs2
""",
@@ -9402,7 +9402,7 @@
kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.24, Ea=(141.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCd
""",
@@ -9415,7 +9415,7 @@
kinetics = Arrhenius(A=(0.00099,'cm^3/(mol*s)'), n=4.24, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCdCs
""",
@@ -9428,7 +9428,7 @@
kinetics = Arrhenius(A=(0.0114,'cm^3/(mol*s)'), n=4.24, Ea=(110.123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Ct
""",
@@ -9441,7 +9441,7 @@
kinetics = Arrhenius(A=(0.00204,'cm^3/(mol*s)'), n=4.24, Ea=(97.278,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCs
""",
@@ -9454,7 +9454,7 @@
kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=4.24, Ea=(95.1442,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCs2
""",
@@ -9467,7 +9467,7 @@
kinetics = Arrhenius(A=(0.00788,'cm^3/(mol*s)'), n=4.24, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCt
""",
@@ -9480,7 +9480,7 @@
kinetics = Arrhenius(A=(0.0001664,'cm^3/(mol*s)'), n=4.24, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCtCs
""",
@@ -9493,7 +9493,7 @@
kinetics = Arrhenius(A=(0.0244,'cm^3/(mol*s)'), n=4.24, Ea=(104.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cb
""",
@@ -9506,7 +9506,7 @@
kinetics = Arrhenius(A=(0.0054,'cm^3/(mol*s)'), n=4.24, Ea=(93.3701,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CbCs
""",
@@ -9519,7 +9519,7 @@
kinetics = Arrhenius(A=(0.0001104,'cm^3/(mol*s)'), n=4.24, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CbCs2
""",
@@ -9532,7 +9532,7 @@
kinetics = Arrhenius(A=(0.0344,'cm^3/(mol*s)'), n=4.24, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_pri_rad
""",
@@ -9545,7 +9545,7 @@
kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.24, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/NonDeC
""",
@@ -9558,7 +9558,7 @@
kinetics = Arrhenius(A=(0.01626,'cm^3/(mol*s)'), n=4.24, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Cd
""",
@@ -9571,7 +9571,7 @@
kinetics = Arrhenius(A=(0.041,'cm^3/(mol*s)'), n=4.24, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cb_rad
""",
@@ -9584,7 +9584,7 @@
kinetics = Arrhenius(A=(0.00348,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Ct
""",
@@ -9597,7 +9597,7 @@
kinetics = Arrhenius(A=(0.01452,'cm^3/(mol*s)'), n=4.24, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_methyl
""",
@@ -9610,7 +9610,7 @@
kinetics = Arrhenius(A=(0.001684,'cm^3/(mol*s)'), n=4.24, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cs
""",
@@ -9623,7 +9623,7 @@
kinetics = Arrhenius(A=(0.00254,'cm^3/(mol*s)'), n=4.24, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/NonDeC
""",
@@ -9636,7 +9636,7 @@
kinetics = Arrhenius(A=(0.000756,'cm^3/(mol*s)'), n=4.24, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/Cs3
""",
@@ -9649,7 +9649,7 @@
kinetics = Arrhenius(A=(0.02896,'cm^3/(mol*s)'), n=4.24, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cd
""",
@@ -9662,7 +9662,7 @@
kinetics = Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.24, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCs
""",
@@ -9675,7 +9675,7 @@
kinetics = Arrhenius(A=(0.00101,'cm^3/(mol*s)'), n=4.24, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCs2
""",
@@ -9688,7 +9688,7 @@
kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.24, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCd
""",
@@ -9701,7 +9701,7 @@
kinetics = Arrhenius(A=(0.0011,'cm^3/(mol*s)'), n=4.24, Ea=(112.131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCdCs
""",
@@ -9714,7 +9714,7 @@
kinetics = Arrhenius(A=(0.00658,'cm^3/(mol*s)'), n=4.24, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Ct
""",
@@ -9727,7 +9727,7 @@
kinetics = Arrhenius(A=(0.001558,'cm^3/(mol*s)'), n=4.24, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCs
""",
@@ -9740,7 +9740,7 @@
kinetics = Arrhenius(A=(0.000628,'cm^3/(mol*s)'), n=4.24, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCs2
""",
@@ -9753,7 +9753,7 @@
kinetics = Arrhenius(A=(0.00662,'cm^3/(mol*s)'), n=4.24, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCt
""",
@@ -9766,7 +9766,7 @@
kinetics = Arrhenius(A=(0.000185,'cm^3/(mol*s)'), n=4.24, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCtCs
""",
@@ -9779,7 +9779,7 @@
kinetics = Arrhenius(A=(0.01412,'cm^3/(mol*s)'), n=4.24, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cb
""",
@@ -9792,7 +9792,7 @@
kinetics = Arrhenius(A=(0.00412,'cm^3/(mol*s)'), n=4.24, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CbCs
""",
@@ -9805,7 +9805,7 @@
kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.24, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CbCs2
""",
@@ -9818,7 +9818,7 @@
kinetics = Arrhenius(A=(0.01368,'cm^3/(mol*s)'), n=4.24, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_pri_rad
""",
@@ -9831,7 +9831,7 @@
kinetics = Arrhenius(A=(0.0077,'cm^3/(mol*s)'), n=4.24, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/NonDeC
""",
@@ -9844,7 +9844,7 @@
kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.24, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Cd
""",
@@ -9857,7 +9857,7 @@
kinetics = Arrhenius(A=(0.01626,'cm^3/(mol*s)'), n=4.24, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cb_rad
""",
@@ -9870,7 +9870,7 @@
kinetics = Arrhenius(A=(0.001386,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Ct
""",
@@ -9883,7 +9883,7 @@
kinetics = Arrhenius(A=(0.0133,'cm^3/(mol*s)'), n=4.24, Ea=(28.8278,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_methyl
""",
@@ -9896,7 +9896,7 @@
kinetics = Arrhenius(A=(0.001164,'cm^3/(mol*s)'), n=4.24, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cs
""",
@@ -9909,7 +9909,7 @@
kinetics = Arrhenius(A=(0.00132,'cm^3/(mol*s)'), n=4.24, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/NonDeC
""",
@@ -9922,7 +9922,7 @@
kinetics = Arrhenius(A=(0.000298,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/Cs3
""",
@@ -9935,7 +9935,7 @@
kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.24, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cd
""",
@@ -9948,7 +9948,7 @@
kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.24, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCs
""",
@@ -9961,7 +9961,7 @@
kinetics = Arrhenius(A=(0.000362,'cm^3/(mol*s)'), n=4.24, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCs2
""",
@@ -9974,7 +9974,7 @@
kinetics = Arrhenius(A=(0.00946,'cm^3/(mol*s)'), n=4.24, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCd
""",
@@ -9987,7 +9987,7 @@
kinetics = Arrhenius(A=(0.00036,'cm^3/(mol*s)'), n=4.24, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCdCs
""",
@@ -10000,7 +10000,7 @@
kinetics = Arrhenius(A=(0.00416,'cm^3/(mol*s)'), n=4.24, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Ct
""",
@@ -10013,7 +10013,7 @@
kinetics = Arrhenius(A=(0.000742,'cm^3/(mol*s)'), n=4.24, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCs
""",
@@ -10026,7 +10026,7 @@
kinetics = Arrhenius(A=(0.000226,'cm^3/(mol*s)'), n=4.24, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCs2
""",
@@ -10039,7 +10039,7 @@
kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.24, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCt
""",
@@ -10052,7 +10052,7 @@
kinetics = Arrhenius(A=(6.06e-05,'cm^3/(mol*s)'), n=4.24, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCtCs
""",
@@ -10065,7 +10065,7 @@
kinetics = Arrhenius(A=(0.00892,'cm^3/(mol*s)'), n=4.24, Ea=(55.279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cb
""",
@@ -10078,7 +10078,7 @@
kinetics = Arrhenius(A=(0.001966,'cm^3/(mol*s)'), n=4.24, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CbCs
""",
@@ -10091,7 +10091,7 @@
kinetics = Arrhenius(A=(4.02e-05,'cm^3/(mol*s)'), n=4.24, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CbCs2
""",
@@ -10104,7 +10104,7 @@
kinetics = Arrhenius(A=(0.01254,'cm^3/(mol*s)'), n=4.24, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_pri_rad
""",
@@ -10117,7 +10117,7 @@
kinetics = Arrhenius(A=(0.00532,'cm^3/(mol*s)'), n=4.24, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/NonDeC
""",
@@ -10130,7 +10130,7 @@
kinetics = Arrhenius(A=(0.00592,'cm^3/(mol*s)'), n=4.24, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Cd
""",
@@ -10143,7 +10143,7 @@
kinetics = Arrhenius(A=(0.0149,'cm^3/(mol*s)'), n=4.24, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cb_rad
""",
@@ -10156,7 +10156,7 @@
kinetics = Arrhenius(A=(0.00127,'cm^3/(mol*s)'), n=4.24, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Ct
""",
@@ -10169,7 +10169,7 @@
kinetics = Arrhenius(A=(0.0416,'cm^3/(mol*s)'), n=4.24, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_methyl
""",
@@ -10182,7 +10182,7 @@
kinetics = Arrhenius(A=(0.00484,'cm^3/(mol*s)'), n=4.24, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cs
""",
@@ -10195,7 +10195,7 @@
kinetics = Arrhenius(A=(0.00728,'cm^3/(mol*s)'), n=4.24, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/NonDeC
""",
@@ -10208,7 +10208,7 @@
kinetics = Arrhenius(A=(0.002172,'cm^3/(mol*s)'), n=4.24, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/Cs3
""",
@@ -10221,7 +10221,7 @@
kinetics = Arrhenius(A=(0.0832,'cm^3/(mol*s)'), n=4.24, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cd
""",
@@ -10234,7 +10234,7 @@
kinetics = Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.24, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCs
""",
@@ -10247,7 +10247,7 @@
kinetics = Arrhenius(A=(0.002896,'cm^3/(mol*s)'), n=4.24, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCs2
""",
@@ -10260,7 +10260,7 @@
kinetics = Arrhenius(A=(0.0624,'cm^3/(mol*s)'), n=4.24, Ea=(105.437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCd
""",
@@ -10273,7 +10273,7 @@
kinetics = Arrhenius(A=(0.003156,'cm^3/(mol*s)'), n=4.24, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCdCs
""",
@@ -10286,7 +10286,7 @@
kinetics = Arrhenius(A=(0.01888,'cm^3/(mol*s)'), n=4.24, Ea=(59.9149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Ct
""",
@@ -10299,7 +10299,7 @@
kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=4.24, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCs
""",
@@ -10312,7 +10312,7 @@
kinetics = Arrhenius(A=(0.001804,'cm^3/(mol*s)'), n=4.24, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCs2
""",
@@ -10325,7 +10325,7 @@
kinetics = Arrhenius(A=(0.01896,'cm^3/(mol*s)'), n=4.24, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCt
""",
@@ -10338,7 +10338,7 @@
kinetics = Arrhenius(A=(0.000532,'cm^3/(mol*s)'), n=4.24, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCtCs
""",
@@ -10351,7 +10351,7 @@
kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.24, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cb
""",
@@ -10364,7 +10364,7 @@
kinetics = Arrhenius(A=(0.01184,'cm^3/(mol*s)'), n=4.24, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CbCs
""",
@@ -10377,7 +10377,7 @@
kinetics = Arrhenius(A=(0.0003212,'cm^3/(mol*s)'), n=4.24, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CbCs2
""",
@@ -10390,7 +10390,7 @@
kinetics = Arrhenius(A=(0.03924,'cm^3/(mol*s)'), n=4.24, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_pri_rad
""",
@@ -10403,7 +10403,7 @@
kinetics = Arrhenius(A=(0.02208,'cm^3/(mol*s)'), n=4.24, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/NonDeC
""",
@@ -10416,7 +10416,7 @@
kinetics = Arrhenius(A=(0.01852,'cm^3/(mol*s)'), n=4.24, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Cd
""",
@@ -10429,7 +10429,7 @@
kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.24, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cb_rad
""",
@@ -10442,7 +10442,7 @@
kinetics = Arrhenius(A=(0.003976,'cm^3/(mol*s)'), n=4.24, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Ct
""",
@@ -10455,7 +10455,7 @@
kinetics = Arrhenius(A=(0.0302,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_methyl
""",
@@ -10468,7 +10468,7 @@
kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.24, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cs
""",
@@ -10481,7 +10481,7 @@
kinetics = Arrhenius(A=(0.00526,'cm^3/(mol*s)'), n=4.24, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/NonDeC
""",
@@ -10494,7 +10494,7 @@
kinetics = Arrhenius(A=(0.001574,'cm^3/(mol*s)'), n=4.24, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/Cs3
""",
@@ -10507,7 +10507,7 @@
kinetics = Arrhenius(A=(0.0604,'cm^3/(mol*s)'), n=4.24, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cd
""",
@@ -10520,7 +10520,7 @@
kinetics = Arrhenius(A=(0.0135,'cm^3/(mol*s)'), n=4.24, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCs
""",
@@ -10533,7 +10533,7 @@
kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.24, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCs2
""",
@@ -10546,7 +10546,7 @@
kinetics = Arrhenius(A=(0.0452,'cm^3/(mol*s)'), n=4.24, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCd
""",
@@ -10559,7 +10559,7 @@
kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.24, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCdCs
""",
@@ -10572,7 +10572,7 @@
kinetics = Arrhenius(A=(0.0137,'cm^3/(mol*s)'), n=4.24, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Ct
""",
@@ -10585,7 +10585,7 @@
kinetics = Arrhenius(A=(0.00324,'cm^3/(mol*s)'), n=4.24, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCs
""",
@@ -10598,7 +10598,7 @@
kinetics = Arrhenius(A=(0.001308,'cm^3/(mol*s)'), n=4.24, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCs2
""",
@@ -10611,7 +10611,7 @@
kinetics = Arrhenius(A=(0.01376,'cm^3/(mol*s)'), n=4.24, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCt
""",
@@ -10624,7 +10624,7 @@
kinetics = Arrhenius(A=(0.000384,'cm^3/(mol*s)'), n=4.24, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCtCs
""",
@@ -10637,7 +10637,7 @@
kinetics = Arrhenius(A=(0.0294,'cm^3/(mol*s)'), n=4.24, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cb
""",
@@ -10650,7 +10650,7 @@
kinetics = Arrhenius(A=(0.0086,'cm^3/(mol*s)'), n=4.24, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CbCs
""",
@@ -10663,7 +10663,7 @@
kinetics = Arrhenius(A=(0.000232,'cm^3/(mol*s)'), n=4.24, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CbCs2
""",
@@ -10676,7 +10676,7 @@
kinetics = Arrhenius(A=(0.0284,'cm^3/(mol*s)'), n=4.24, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_pri_rad
""",
@@ -10689,7 +10689,7 @@
kinetics = Arrhenius(A=(0.016,'cm^3/(mol*s)'), n=4.24, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/NonDeC
""",
@@ -10702,7 +10702,7 @@
kinetics = Arrhenius(A=(0.01344,'cm^3/(mol*s)'), n=4.24, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Cd
""",
@@ -10715,7 +10715,7 @@
kinetics = Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.24, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cb_rad
""",
@@ -10728,7 +10728,7 @@
kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.24, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Ct
""",
@@ -10741,7 +10741,7 @@
kinetics = Arrhenius(A=(2.89e+06,'cm^3/(mol*s)'), n=2.23036, Ea=(10407,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')),
rank = 1,
shortDesc = """HEAT""",
- longDesc =
+ longDesc =
"""
T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255
calculations done at the HEAT-456QP level of theory
@@ -10755,7 +10755,7 @@
kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(109.424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH3 + OH = NH2 + H2O (B&D #7) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10770,7 +10770,7 @@
kinetics = Arrhenius(A=(2.82e+07,'cm^3/(mol*s)'), n=1.94, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH3 + O = NH2 + OH (B&D #8) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10785,7 +10785,7 @@
kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(33.221,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 1,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2 + H = NH + H2 (B&D #9) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
""",
@@ -10798,7 +10798,7 @@
kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 1,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2 + O = NH + OH (B&D #15d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
""",
@@ -10811,7 +10811,7 @@
kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(83.4834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 1,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2 + OH = NH + H2O (B&D #16b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
""",
@@ -10824,7 +10824,7 @@
kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(41.589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2 + NH2 = NH3 + NH (B&D #17e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10839,7 +10839,7 @@
kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(60.9734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3 + NH2 = CH4 + NH (B&D #21e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10854,7 +10854,7 @@
kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.87, Ea=(31.6729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3 + NH2 = CH2 + NH3 (B&D #21f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10869,7 +10869,7 @@
kinetics = Arrhenius(A=(6.4e+12,'cm^3/(mol*s)'), n=0.1, Ea=(88.9518,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N + OH = NH + O (B&D #26b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10884,7 +10884,7 @@
kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(101.215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH + NH2 = NH3 + N (B&D #27b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10899,7 +10899,7 @@
kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH + OH = N + H2O (B&D #27c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10914,7 +10914,7 @@
kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(126.666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH + H = N + H2 (B&D #27d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10929,7 +10929,7 @@
kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(217.878,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH + O = N + OH (B&D #27e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10944,7 +10944,7 @@
kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(188.129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH + CH3 = CH4 + N (B&D #27f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10959,7 +10959,7 @@
kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6.61072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H2 + H = NNH + H2 (B&D #29c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10974,7 +10974,7 @@
kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H2 + O = NNH + OH (B&D #29c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -10989,7 +10989,7 @@
kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H2 + OH = NNH + H2O (B&D #29c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11004,7 +11004,7 @@
kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H2 + NH2 = NNH + NH3 (B&D #29c4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11019,7 +11019,7 @@
kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(12.4265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H2 + CH3 = NNH + CH4 (B&D #29c5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11034,7 +11034,7 @@
kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H2 + NH = NNH + NH2 (B&D #29d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11049,7 +11049,7 @@
kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H3 + OH = H2NN + H2O (B&D #31d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11064,7 +11064,7 @@
kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H3 + CH3 = H2NN + CH4 (B&D #31e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11079,7 +11079,7 @@
kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H3 + NH2 = H2NN + NH3 (B&D #31f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11094,7 +11094,7 @@
kinetics = Arrhenius(A=(3.84e+09,'cm^3/(mol*s)'), n=1.5, Ea=(20.2506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H4 + H = N2H3 + H2 (B&D #32a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11109,7 +11109,7 @@
kinetics = Arrhenius(A=(2.68e+09,'cm^3/(mol*s)'), n=1.5, Ea=(40.0953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H4 + O = N2H3 + OH (B&D #32b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11124,7 +11124,7 @@
kinetics = Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=2, Ea=(-2.7196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H4 + OH = N2H3 + H2O (B&D #32c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11139,7 +11139,7 @@
kinetics = Arrhenius(A=(1.32e+07,'cm^3/(mol*s)'), n=1.87, Ea=(22.3007,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H4 + CH3 = N2H3 + CH4 (B&D #32d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11154,7 +11154,7 @@
kinetics = Arrhenius(A=(1.48e+07,'cm^3/(mol*s)'), n=1.94, Ea=(6.81992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: N2H4 + NH2 = N2H3 + NH3 (B&D #32e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11169,7 +11169,7 @@
kinetics = Arrhenius(A=(1.3e+07,'cm^3/(mol*s)'), n=1.88, Ea=(-3.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNO + OH = NO + H2O (B&D #36c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11184,7 +11184,7 @@
kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNO + H = H2 + NO (B&D #36d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11199,7 +11199,7 @@
kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNO + O = OH + NO (B&D #36e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11214,7 +11214,7 @@
kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNO + NH2 = NH3 + NO (B&D #36f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11229,7 +11229,7 @@
kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNO + O2 = NO + HO2 (B&D #36h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11244,7 +11244,7 @@
kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(3.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNO + CH3 = NO + CH4 (B&D #36i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11259,7 +11259,7 @@
kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HONO + H = H2 + NO2 (B&D #40b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11274,7 +11274,7 @@
kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HONO + O = OH + NO2 (B&D #40c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11289,7 +11289,7 @@
kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HONO + OH = H2O + NO2 (B&D #40d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11304,7 +11304,7 @@
kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(73.8476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HONO + CH3 = NO2 + CH4 (B&D #40e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11319,7 +11319,7 @@
kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HONO + NH2 = NO2 + NH3 (B&D #40f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11334,7 +11334,7 @@
kinetics = Arrhenius(A=(3.9e+06,'cm^3/(mol*s)'), n=1.83, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HCN + OH = CN + H2O (B&D #42a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11349,7 +11349,7 @@
kinetics = Arrhenius(A=(4.2e+10,'cm^3/(mol*s)'), n=1.83, Ea=(91.2112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HCN + O = CN + OH (B&D #42c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11364,7 +11364,7 @@
kinetics = Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CN + H2 = HCN + H (B&D #44a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11379,7 +11379,7 @@
kinetics = Arrhenius(A=(1.56e+13,'cm^3/(mol*s)'), n=0, Ea=(31.1708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CN + H2O = HCN + OH (B&D #44b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11394,7 +11394,7 @@
kinetics = Arrhenius(A=(480000,'cm^3/(mol*s)'), n=2.64, Ea=(-0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CN + CH4 = HCN + CH3 (B&D #44i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11409,7 +11409,7 @@
kinetics = Arrhenius(A=(2.76e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CN + NH3 = HCN + NH2 (B&D #44j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11424,7 +11424,7 @@
kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(30.6269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2CNH + H = H2CN + H2 (B&D #48a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11439,7 +11439,7 @@
kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(85.9519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2CNH + O = H2CN + OH (B&D #48a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11454,7 +11454,7 @@
kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.37656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2CNH + OH = H2CN + H2O (B&D #48a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11469,7 +11469,7 @@
kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(56.2037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2CNH + CH3 = H2CN + CH4 (B&D #48a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11484,7 +11484,7 @@
kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(18.577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2CNH + NH2 = H2CN + NH3 (B&D #48a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11499,7 +11499,7 @@
kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(25.6479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2CNH + H = HCNH + H2 (B&D #48b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11514,7 +11514,7 @@
kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(108.617,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2CNH + O = HCNH + OH (B&D #48b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11529,7 +11529,7 @@
kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(101.378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2CNH + OH = HCNH + H2O (B&D #48b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11544,7 +11544,7 @@
kinetics = Arrhenius(A=(1.06e+06,'cm^3/(mol*s)'), n=1.87, Ea=(78.8684,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2CNH + CH3 = HCNH + CH4 (B&D #48b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11559,7 +11559,7 @@
kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(25.4806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2CNH + NH2 = HCNH + NH3 (B&D #48b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11574,7 +11574,7 @@
kinetics = Arrhenius(A=(1.68e+09,'cm^3/(mol*s)'), n=1.5, Ea=(22.8446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NH2 + H = CH2NH2 + H2 (B&D #51a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11589,7 +11589,7 @@
kinetics = Arrhenius(A=(1.2e+09,'cm^3/(mol*s)'), n=1.5, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NH2 + O = CH2NH2 + OH (B&D #51a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11604,7 +11604,7 @@
kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH2NH2 + H2O (B&D #51a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11619,7 +11619,7 @@
kinetics = Arrhenius(A=(4.5e+06,'cm^3/(mol*s)'), n=1.87, Ea=(38.3673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH2NH2 + CH4 (B&D #51a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11634,7 +11634,7 @@
kinetics = Arrhenius(A=(8.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(22.9702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH2NH2 + NH3 (B&D #51a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11649,7 +11649,7 @@
kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(40.6266,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NH2 + H = CH3NH + H2 (B&D #51b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11664,7 +11664,7 @@
kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(85.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NH2 + O = CH3NH + OH (B&D #51b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11679,7 +11679,7 @@
kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(77.9186,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH3NH + H2O (B&D #51b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11694,7 +11694,7 @@
kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(55.4087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH3NH + CH4 (B&D #51b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11709,7 +11709,7 @@
kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(29.8738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH3NH + NH3 (B&D #51b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11724,7 +11724,7 @@
kinetics = Arrhenius(A=(1520,'cm^3/(mol*s)'), n=3, Ea=(16.6105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NCO + H2 = HNCO + H (B&D #53c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11739,7 +11739,7 @@
kinetics = Arrhenius(A=(3.92e+13,'cm^3/(mol*s)'), n=0, Ea=(34.0159,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NCO + CH4 = HNCO + CH3 (B&D #53i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11754,7 +11754,7 @@
kinetics = Arrhenius(A=(84000,'cm^3/(mol*s)'), n=2.48, Ea=(30.7106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NCO + NH3 = HNCO + NH2 (B&D #53j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11769,7 +11769,7 @@
kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HOCN + H = H2 + NCO (B&D #55d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11784,7 +11784,7 @@
kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HOCN + O = OH + NCO (B&D #55e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11799,7 +11799,7 @@
kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HOCN + OH = H2O + NCO (B&D #55f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11814,7 +11814,7 @@
kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HOCN + CH3 = CH4 + NCO (B&D #55g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11829,7 +11829,7 @@
kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(15.2716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HOCN + NH2 = NH3 + NCO (B&D #55h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11844,7 +11844,7 @@
kinetics = Arrhenius(A=(5.2e+10,'cm^3/(mol*s)'), n=-0.03, Ea=(78.7136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNCO + OH = NCO + H2O (B&D #56d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11859,7 +11859,7 @@
kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2.4, Ea=(41.5053,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNCO + H = NCO + H2 (B&D #56e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11874,7 +11874,7 @@
kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=1.94, Ea=(85.9519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNCO + O = NCO + OH (B&D #56f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11889,7 +11889,7 @@
kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(56.2037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNCO + CH3 = NCO + CH4 (B&D #56h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11904,7 +11904,7 @@
kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: HNCO + NH2 = NCO + NH3 (B&D #56i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11919,7 +11919,7 @@
kinetics = Arrhenius(A=(1.32e+09,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH2NO + O = HCNO + OH (B&D #57d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11934,7 +11934,7 @@
kinetics = Arrhenius(A=(1.32e+09,'cm^3/(mol*s)'), n=1.5, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NO + H = CH2NO + H2 (B&D #58a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11949,7 +11949,7 @@
kinetics = Arrhenius(A=(9.9e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NO + O = CH2NO + OH (B&D #58b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11964,7 +11964,7 @@
kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NO + OH = CH2NO + H2O (B&D #58c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11979,7 +11979,7 @@
kinetics = Arrhenius(A=(2.37e+06,'cm^3/(mol*s)'), n=1.87, Ea=(22.6354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NO + CH3 = CH2NO + CH4 (B&D #58d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -11994,7 +11994,7 @@
kinetics = Arrhenius(A=(8.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(4.47688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: CH3NO + NH2 = CH2NO + NH3 (B&D #58e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12009,7 +12009,7 @@
kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(26.15,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + H = HNOH + H2 (B&D #61b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12024,7 +12024,7 @@
kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(51.5594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + O = HNOH + OH (B&D #61c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12039,7 +12039,7 @@
kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.38072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + OH = HNOH + H2O (B&D #61d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12054,7 +12054,7 @@
kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(26.5684,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + CH3 = HNOH + CH4 (B&D #61e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12069,7 +12069,7 @@
kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + NH2 = HNOH + NH3 (B&D #61f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12084,7 +12084,7 @@
kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(39.999,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + HO2 = HNOH + H2O2 (B&D #61g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12099,7 +12099,7 @@
kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + H = NH2O + H2 (B&D #61b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12114,7 +12114,7 @@
kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + O = NH2O + OH (B&D #61c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12129,7 +12129,7 @@
kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + OH = NH2O + H2O (B&D #61d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12144,7 +12144,7 @@
kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(73.8476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + CH3 = NH2O + CH4 (B&D #61e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12159,7 +12159,7 @@
kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + NH2 = NH2O + NH3 (B&D #61f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12174,7 +12174,7 @@
kinetics = Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(65.3541,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2OH + HO2 = NH2O + H2O2 (B&D #61g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12189,7 +12189,7 @@
kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(31.0034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2NO + H = HNNO + H2 (B&D #62b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12204,7 +12204,7 @@
kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(40.0953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2NO + O = HNNO + OH (B&D #62c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12219,7 +12219,7 @@
kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.29288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2NO + OH = HNNO + H2O (B&D #62d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12234,7 +12234,7 @@
kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(30.0411,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2NO + CH3 = HNNO + CH4 (B&D #62e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12249,7 +12249,7 @@
kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(18.9954,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2NO + NH2 = HNNO + NH3 (B&D #62f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12264,7 +12264,7 @@
kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(52.8439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: NH2NO + HO2 = HNNO + H2O2 (B&D #62g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12279,7 +12279,7 @@
kinetics = Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 2,
shortDesc = """Added by Beat Buesser""",
- longDesc =
+ longDesc =
"""
Added by Beat Buesser, value for reaction: H2NNHO + HO2 = HNNHO + H2O2 (B&D #63g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli",
@@ -12294,7 +12294,7 @@
kinetics = Arrhenius(A=(688800,'cm^3/(mol*s)'), n=2.38, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;O_pri_rad
""",
@@ -12307,7 +12307,7 @@
kinetics = Arrhenius(A=(556000,'cm^3/(mol*s)'), n=2.38, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;O_pri_rad
""",
@@ -12320,7 +12320,7 @@
kinetics = Arrhenius(A=(168800,'cm^3/(mol*s)'), n=2.38, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;O_pri_rad
""",
@@ -12333,7 +12333,7 @@
kinetics = Arrhenius(A=(113400,'cm^3/(mol*s)'), n=2.38, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;O_pri_rad
""",
@@ -12346,7 +12346,7 @@
kinetics = Arrhenius(A=(275200,'cm^3/(mol*s)'), n=2.38, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;O_pri_rad
""",
@@ -12359,7 +12359,7 @@
kinetics = Arrhenius(A=(302000,'cm^3/(mol*s)'), n=2.38, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;O_pri_rad
""",
@@ -12372,7 +12372,7 @@
kinetics = Arrhenius(A=(22960,'cm^3/(mol*s)'), n=3.02, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;H_rad
""",
@@ -12385,7 +12385,7 @@
kinetics = Arrhenius(A=(9040,'cm^3/(mol*s)'), n=3.02, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;H_rad
""",
@@ -12398,7 +12398,7 @@
kinetics = Arrhenius(A=(6360,'cm^3/(mol*s)'), n=3.02, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;H_rad
""",
@@ -12411,7 +12411,7 @@
kinetics = Arrhenius(A=(7680,'cm^3/(mol*s)'), n=3.02, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;H_rad
""",
@@ -12424,7 +12424,7 @@
kinetics = Arrhenius(A=(8880,'cm^3/(mol*s)'), n=3.02, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;H_rad
""",
@@ -12437,7 +12437,7 @@
kinetics = Arrhenius(A=(8040,'cm^3/(mol*s)'), n=3.02, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;H_rad
""",
@@ -12450,7 +12450,7 @@
kinetics = Arrhenius(A=(0.002442,'cm^3/(mol*s)'), n=4.24, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_1
""",
@@ -12463,7 +12463,7 @@
kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_adj5
""",
@@ -12476,7 +12476,7 @@
kinetics = Arrhenius(A=(0.000948,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_alpha6ring
""",
@@ -12489,7 +12489,7 @@
kinetics = Arrhenius(A=(0.0002901,'cm^3/(mol*s)'), n=4.24, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_beta6ring
""",
@@ -12502,7 +12502,7 @@
kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_2
""",
@@ -12515,7 +12515,7 @@
kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Aaron Vandeputte BMK""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_fused6
""",
@@ -12528,7 +12528,7 @@
kinetics = Arrhenius(A=(0.001628,'cm^3/(mol*s)'), n=4.24, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated value""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_1
""",
@@ -12541,7 +12541,7 @@
kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated value""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_adj5
""",
@@ -12554,7 +12554,7 @@
kinetics = Arrhenius(A=(0.000632,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated value""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_alpha6ring
""",
@@ -12567,7 +12567,7 @@
kinetics = Arrhenius(A=(0.0001934,'cm^3/(mol*s)'), n=4.24, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated value""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_beta6ring
""",
@@ -12580,7 +12580,7 @@
kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated value""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_fused6
""",
@@ -12593,7 +12593,7 @@
kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated value""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_2
""",
@@ -12606,7 +12606,7 @@
kinetics = Arrhenius(A=(1.134e+07,'cm^3/(mol*s)'), n=2.21, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;H_rad
""",
@@ -12619,7 +12619,7 @@
kinetics = Arrhenius(A=(414000,'cm^3/(mol*s)'), n=2.34, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2O;H_rad
""",
@@ -12632,7 +12632,7 @@
kinetics = Arrhenius(A=(2.838,'cm^3/(mol*s)'), n=3.6, Ea=(46.2332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;C_methyl
""",
@@ -12645,7 +12645,7 @@
kinetics = Arrhenius(A=(0.389,'cm^3/(mol*s)'), n=3.53, Ea=(16.7778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2O;C_methyl
""",
@@ -12658,7 +12658,7 @@
kinetics = Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;H_rad
""",
@@ -12671,7 +12671,7 @@
kinetics = Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_methyl
""",
@@ -12684,7 +12684,7 @@
kinetics = Arrhenius(A=(3360,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """same as rule 3072. ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;H_rad
""",
@@ -12697,7 +12697,7 @@
kinetics = Arrhenius(A=(6720,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;H_rad
""",
@@ -12710,7 +12710,7 @@
kinetics = Arrhenius(A=(0.072,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """same as rule 3072. ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_methyl
""",
@@ -12723,7 +12723,7 @@
kinetics = Arrhenius(A=(0.144,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;C_methyl
""",
@@ -12736,7 +12736,7 @@
kinetics = Arrhenius(A=(5028,'cm^3/(mol*s)'), n=3.18, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;H_rad
""",
@@ -12749,7 +12749,7 @@
kinetics = Arrhenius(A=(0.1188,'cm^3/(mol*s)'), n=4.26, Ea=(31.5892,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_methyl
""",
@@ -12762,7 +12762,7 @@
kinetics = Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(70.5004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """Aaron Vandeputte GAVs CBS-QB3""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cs
""",
@@ -12775,7 +12775,7 @@
kinetics = Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(59.5383,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """Aaron Vandeputte GAVs CBS-QB3""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/NonDeC
""",
@@ -12788,7 +12788,7 @@
kinetics = Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(55.0196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """Aaron Vandeputte GAVs CBS-QB3""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs3
""",
@@ -12801,7 +12801,7 @@
kinetics = Arrhenius(A=(4.32e+06,'cm^3/(mol*s)'), n=2.002, Ea=(-0.472792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """iBuOH + OH (communication from truhlar group) refitted to arrhenius form""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsO;O_pri_rad
""",
@@ -12814,7 +12814,7 @@
kinetics = Arrhenius(A=(34760,'cm^3/(mol*s)'), n=2.458, Ea=(-0.64852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """iBuOH + OH (communication from truhlar group) refitted to arrhenius form""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_pri_rad
""",
@@ -12827,7 +12827,7 @@
kinetics = Arrhenius(A=(0.293,'cm^3/(mol*s)'), n=4.14, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: O/H/NonDeC;H_rad
""",
@@ -12840,7 +12840,7 @@
kinetics = Arrhenius(A=(5220,'cm^3/(mol*s)'), n=3.04, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsO;H_rad
""",
@@ -12853,7 +12853,7 @@
kinetics = Arrhenius(A=(5760,'cm^3/(mol*s)'), n=3.02, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2/Cs\O;H_rad
""",
@@ -12866,7 +12866,7 @@
kinetics = Arrhenius(A=(6180,'cm^3/(mol*s)'), n=3.24, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;H_rad
""",
@@ -12879,7 +12879,7 @@
kinetics = Arrhenius(A=(4.488e-05,'cm^3/(mol*s)'), n=4.99, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_methyl
""",
@@ -12892,7 +12892,7 @@
kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.47, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_methyl
""",
@@ -12905,7 +12905,7 @@
kinetics = Arrhenius(A=(0.0719,'cm^3/(mol*s)'), n=3.96, Ea=(32.175,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""",
- longDesc =
+ longDesc =
"""
Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl
@@ -12920,7 +12920,7 @@
kinetics = Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.44, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsO;C_methyl
""",
@@ -12933,7 +12933,7 @@
kinetics = Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """SSM CBS-QB3 with 1-dHR corrections""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;Cd_Cd\H2_pri_rad
""",
@@ -12946,7 +12946,7 @@
kinetics = Arrhenius(A=(0.052,'cm^3/(mol*s)'), n=3.9, Ea=(3.59824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """SSM CBS-QB3 with 1-dHR corrections""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsO;Cd_Cd\H2_pri_rad
""",
@@ -12959,7 +12959,7 @@
kinetics = Arrhenius(A=(78000,'cm^3/(mol*s)'), n=2.5, Ea=(27.5672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 11,
shortDesc = """iso-butane + O = OH + tert-C4H9""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_atom_triplet
""",
@@ -12972,7 +12972,7 @@
kinetics = Arrhenius(A=(145000,'cm^3/(mol*s)'), n=2.47, Ea=(30.9286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 11,
shortDesc = """C2H5OH+O=OH+CH3CHOH""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;O_atom_triplet
""",
@@ -12985,7 +12985,7 @@
kinetics = Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.28, Ea=(4.3932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 11,
shortDesc = """SSM CBS-QB3 without 1-dHR corrections""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs
""",
@@ -12998,7 +12998,7 @@
kinetics = Arrhenius(A=(2.91,'cm^3/(mol*s)'), n=3.31, Ea=(10.6746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 11,
shortDesc = """SSM CBS-QB3 without 1-dHR corrections""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2O2;C_rad/Cs2/Cs\O
""",
@@ -13011,7 +13011,7 @@
kinetics = Arrhenius(A=(57,'cm^3/(mol*s)'), n=3.04, Ea=(7.3132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 11,
shortDesc = """SSM CBS-QB3 without 1-dHR corrections""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2O2;C_rad/H/CsO
""",
@@ -13023,7 +13023,7 @@
degeneracy = 2.0,
kinetics = Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(62.3897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 11,
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_atom_triplet
""",
@@ -13036,7 +13036,7 @@
kinetics = Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.42, Ea=(-5.25092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""",
- longDesc =
+ longDesc =
"""
Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G
doi: 10.1021/jp310910f
@@ -13052,7 +13052,7 @@
kinetics = Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.44, Ea=(-10.2173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""",
- longDesc =
+ longDesc =
"""
Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G
doi: 10.1021/jp310910f
@@ -13067,7 +13067,7 @@
degeneracy = 2.0,
kinetics = Arrhenius(A=(169,'cm^3/(mol*s)'), n=3.43, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 11,
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_atom_triplet
""",
@@ -13080,7 +13080,7 @@
kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(61.463,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_methyl
""",
@@ -13093,7 +13093,7 @@
kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H2/Cs
""",
@@ -13106,7 +13106,7 @@
kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/NonDeC
""",
@@ -13119,7 +13119,7 @@
kinetics = Arrhenius(A=(0.00664,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/Cs3
""",
@@ -13132,7 +13132,7 @@
kinetics = Arrhenius(A=(0.1212,'cm^3/(mol*s)'), n=4.34, Ea=(98.7424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H2/Cd
""",
@@ -13145,7 +13145,7 @@
kinetics = Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CdCs
""",
@@ -13158,7 +13158,7 @@
kinetics = Arrhenius(A=(0.0087,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/CdCs2
""",
@@ -13171,7 +13171,7 @@
kinetics = Arrhenius(A=(0.1828,'cm^3/(mol*s)'), n=4.34, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CdCd
""",
@@ -13184,7 +13184,7 @@
kinetics = Arrhenius(A=(0.01,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/CdCdCs
""",
@@ -13197,7 +13197,7 @@
kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H2/Ct
""",
@@ -13210,7 +13210,7 @@
kinetics = Arrhenius(A=(0.01242,'cm^3/(mol*s)'), n=4.34, Ea=(80.8767,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CtCs
""",
@@ -13223,7 +13223,7 @@
kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/CtCs2
""",
@@ -13236,7 +13236,7 @@
kinetics = Arrhenius(A=(0.0556,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CtCt
""",
@@ -13249,7 +13249,7 @@
kinetics = Arrhenius(A=(0.00272,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/CtCtCs
""",
@@ -13262,7 +13262,7 @@
kinetics = Arrhenius(A=(0.0562,'cm^3/(mol*s)'), n=4.34, Ea=(87.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H2/Cb
""",
@@ -13275,7 +13275,7 @@
kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CbCs
""",
@@ -13288,7 +13288,7 @@
kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(78.5755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/CbCs2
""",
@@ -13301,7 +13301,7 @@
kinetics = Arrhenius(A=(0.01664,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;Cd_rad/NonDeC
""",
@@ -13314,7 +13314,7 @@
kinetics = Arrhenius(A=(0.01114,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;Cd_rad/Cd
""",
@@ -13327,7 +13327,7 @@
kinetics = Arrhenius(A=(0.0686,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;Cd_Cdd_rad/H
""",
@@ -13340,7 +13340,7 @@
kinetics = Arrhenius(A=(0.00262,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;Cd_rad/Ct
""",
@@ -13353,7 +13353,7 @@
kinetics = Arrhenius(A=(0.00896,'cm^3/(mol*s)'), n=4.34, Ea=(69.0778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H2/S
""",
@@ -13366,7 +13366,7 @@
kinetics = Arrhenius(A=(0.0306,'cm^3/(mol*s)'), n=4.34, Ea=(57.1953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CsS
""",
@@ -13379,7 +13379,7 @@
kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/Cs2S
""",
@@ -13392,7 +13392,7 @@
kinetics = Arrhenius(A=(0.0732,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H2/CS
""",
@@ -13405,7 +13405,7 @@
kinetics = Arrhenius(A=(0.1388,'cm^3/(mol*s)'), n=4.34, Ea=(112.131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CSCs
""",
@@ -13418,7 +13418,7 @@
kinetics = Arrhenius(A=(0.078,'cm^3/(mol*s)'), n=4.34, Ea=(122.173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/CSCs2
""",
@@ -13431,7 +13431,7 @@
kinetics = Arrhenius(A=(0.0576,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;Cd_rad/NonDeS
""",
@@ -13444,7 +13444,7 @@
kinetics = Arrhenius(A=(0.0964,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;Cd_rad/CS
""",
@@ -13457,7 +13457,7 @@
kinetics = Arrhenius(A=(0.1448,'cm^3/(mol*s)'), n=4.34, Ea=(103.554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CdS
""",
@@ -13470,7 +13470,7 @@
kinetics = Arrhenius(A=(0.0226,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/CdCsS
""",
@@ -13483,7 +13483,7 @@
kinetics = Arrhenius(A=(1.138,'cm^3/(mol*s)'), n=4.34, Ea=(151.544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CSS
""",
@@ -13496,7 +13496,7 @@
kinetics = Arrhenius(A=(0.368,'cm^3/(mol*s)'), n=4.34, Ea=(150.289,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/CSCsS
""",
@@ -13509,7 +13509,7 @@
kinetics = Arrhenius(A=(0.0734,'cm^3/(mol*s)'), n=4.34, Ea=(92.4664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CtS
""",
@@ -13522,7 +13522,7 @@
kinetics = Arrhenius(A=(0.0352,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/CtCsS
""",
@@ -13535,7 +13535,7 @@
kinetics = Arrhenius(A=(0.0346,'cm^3/(mol*s)'), n=4.34, Ea=(91.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/H/CbS
""",
@@ -13548,7 +13548,7 @@
kinetics = Arrhenius(A=(0.01526,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;C_rad/CbCsS
""",
@@ -13561,7 +13561,7 @@
kinetics = Arrhenius(A=(0.0832,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;CS_pri_rad
""",
@@ -13574,7 +13574,7 @@
kinetics = Arrhenius(A=(0.0646,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;CS_rad/Cs
""",
@@ -13587,7 +13587,7 @@
kinetics = Arrhenius(A=(0.0992,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;CS_rad/S
""",
@@ -13600,7 +13600,7 @@
kinetics = Arrhenius(A=(0.0348,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;CS_rad/Cd
""",
@@ -13613,7 +13613,7 @@
kinetics = Arrhenius(A=(0.0974,'cm^3/(mol*s)'), n=4.34, Ea=(1.29704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: H2;CS_rad/Ct
""",
@@ -13626,7 +13626,7 @@
kinetics = Arrhenius(A=(0.876,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;H_rad
""",
@@ -13639,7 +13639,7 @@
kinetics = Arrhenius(A=(0.00616,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/Cs3
""",
@@ -13652,7 +13652,7 @@
kinetics = Arrhenius(A=(0.112,'cm^3/(mol*s)'), n=4.34, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H2/Cd
""",
@@ -13665,7 +13665,7 @@
kinetics = Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CdCs
""",
@@ -13678,7 +13678,7 @@
kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/CdCs2
""",
@@ -13691,7 +13691,7 @@
kinetics = Arrhenius(A=(0.1692,'cm^3/(mol*s)'), n=4.34, Ea=(138.49,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CdCd
""",
@@ -13704,7 +13704,7 @@
kinetics = Arrhenius(A=(0.00924,'cm^3/(mol*s)'), n=4.34, Ea=(140.582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/CdCdCs
""",
@@ -13717,7 +13717,7 @@
kinetics = Arrhenius(A=(0.02864,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H2/Ct
""",
@@ -13730,7 +13730,7 @@
kinetics = Arrhenius(A=(0.01148,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CtCs
""",
@@ -13743,7 +13743,7 @@
kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(90.7928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/CtCs2
""",
@@ -13756,7 +13756,7 @@
kinetics = Arrhenius(A=(0.0512,'cm^3/(mol*s)'), n=4.34, Ea=(114.642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CtCt
""",
@@ -13769,7 +13769,7 @@
kinetics = Arrhenius(A=(0.002524,'cm^3/(mol*s)'), n=4.34, Ea=(118.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/CtCtCs
""",
@@ -13782,7 +13782,7 @@
kinetics = Arrhenius(A=(0.052,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H2/Cb
""",
@@ -13795,7 +13795,7 @@
kinetics = Arrhenius(A=(0.02676,'cm^3/(mol*s)'), n=4.34, Ea=(91.2112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CbCs
""",
@@ -13808,7 +13808,7 @@
kinetics = Arrhenius(A=(0.0016,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/CbCs2
""",
@@ -13821,7 +13821,7 @@
kinetics = Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;Cd_pri_rad
""",
@@ -13834,7 +13834,7 @@
kinetics = Arrhenius(A=(0.0154,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeC
""",
@@ -13847,7 +13847,7 @@
kinetics = Arrhenius(A=(0.01032,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;Cd_rad/Cd
""",
@@ -13860,7 +13860,7 @@
kinetics = Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;Cd_Cdd_rad/H
""",
@@ -13873,7 +13873,7 @@
kinetics = Arrhenius(A=(0.00828,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H2/S
""",
@@ -13886,7 +13886,7 @@
kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;Cd_rad/Ct
""",
@@ -13899,7 +13899,7 @@
kinetics = Arrhenius(A=(0.02832,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CsS
""",
@@ -13912,7 +13912,7 @@
kinetics = Arrhenius(A=(0.02004,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/Cs2S
""",
@@ -13925,7 +13925,7 @@
kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H2/CS
""",
@@ -13938,7 +13938,7 @@
kinetics = Arrhenius(A=(0.1284,'cm^3/(mol*s)'), n=4.34, Ea=(123.428,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CSCs
""",
@@ -13951,7 +13951,7 @@
kinetics = Arrhenius(A=(0.0724,'cm^3/(mol*s)'), n=4.34, Ea=(133.47,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/CSCs2
""",
@@ -13964,7 +13964,7 @@
kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeS
""",
@@ -13977,7 +13977,7 @@
kinetics = Arrhenius(A=(0.0892,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;Cd_rad/CS
""",
@@ -13990,7 +13990,7 @@
kinetics = Arrhenius(A=(0.134,'cm^3/(mol*s)'), n=4.34, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CdS
""",
@@ -14003,7 +14003,7 @@
kinetics = Arrhenius(A=(0.021,'cm^3/(mol*s)'), n=4.34, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/CdCsS
""",
@@ -14016,7 +14016,7 @@
kinetics = Arrhenius(A=(1.052,'cm^3/(mol*s)'), n=4.34, Ea=(151.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CSS
""",
@@ -14029,7 +14029,7 @@
kinetics = Arrhenius(A=(0.3412,'cm^3/(mol*s)'), n=4.34, Ea=(157.318,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/CSCsS
""",
@@ -14042,7 +14042,7 @@
kinetics = Arrhenius(A=(0.068,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CtS
""",
@@ -14055,7 +14055,7 @@
kinetics = Arrhenius(A=(0.0326,'cm^3/(mol*s)'), n=4.34, Ea=(106.692,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/CtCsS
""",
@@ -14068,7 +14068,7 @@
kinetics = Arrhenius(A=(0.03212,'cm^3/(mol*s)'), n=4.34, Ea=(102.09,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/H/CbS
""",
@@ -14081,7 +14081,7 @@
kinetics = Arrhenius(A=(0.01412,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;C_rad/CbCsS
""",
@@ -14094,7 +14094,7 @@
kinetics = Arrhenius(A=(0.0768,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;CS_pri_rad
""",
@@ -14107,7 +14107,7 @@
kinetics = Arrhenius(A=(0.06,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;CS_rad/Cs
""",
@@ -14120,7 +14120,7 @@
kinetics = Arrhenius(A=(0.0916,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;CS_rad/S
""",
@@ -14133,7 +14133,7 @@
kinetics = Arrhenius(A=(0.03224,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;CS_rad/Cd
""",
@@ -14146,7 +14146,7 @@
kinetics = Arrhenius(A=(0.09,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C_methane;CS_rad/Ct
""",
@@ -14159,7 +14159,7 @@
kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/NonDeC
""",
@@ -14172,7 +14172,7 @@
kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs3
""",
@@ -14185,7 +14185,7 @@
kinetics = Arrhenius(A=(0.1752,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cd
""",
@@ -14198,7 +14198,7 @@
kinetics = Arrhenius(A=(0.054,'cm^3/(mol*s)'), n=4.34, Ea=(89.1192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCs
""",
@@ -14211,7 +14211,7 @@
kinetics = Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCs2
""",
@@ -14224,7 +14224,7 @@
kinetics = Arrhenius(A=(0.2166,'cm^3/(mol*s)'), n=4.34, Ea=(119.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCd
""",
@@ -14237,7 +14237,7 @@
kinetics = Arrhenius(A=(0.00966,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCdCs
""",
@@ -14250,7 +14250,7 @@
kinetics = Arrhenius(A=(0.04464,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Ct
""",
@@ -14263,7 +14263,7 @@
kinetics = Arrhenius(A=(0.01464,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCs
""",
@@ -14276,7 +14276,7 @@
kinetics = Arrhenius(A=(0.00549,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCs2
""",
@@ -14289,7 +14289,7 @@
kinetics = Arrhenius(A=(0.066,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCt
""",
@@ -14302,7 +14302,7 @@
kinetics = Arrhenius(A=(0.00264,'cm^3/(mol*s)'), n=4.34, Ea=(99.5792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCtCs
""",
@@ -14315,7 +14315,7 @@
kinetics = Arrhenius(A=(0.081,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cb
""",
@@ -14328,7 +14328,7 @@
kinetics = Arrhenius(A=(0.03408,'cm^3/(mol*s)'), n=4.34, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbCs
""",
@@ -14341,7 +14341,7 @@
kinetics = Arrhenius(A=(0.001668,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCs2
""",
@@ -14354,7 +14354,7 @@
kinetics = Arrhenius(A=(0.04248,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;Cd_pri_rad
""",
@@ -14367,7 +14367,7 @@
kinetics = Arrhenius(A=(0.02388,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeC
""",
@@ -14380,7 +14380,7 @@
kinetics = Arrhenius(A=(0.01962,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Cd
""",
@@ -14393,7 +14393,7 @@
kinetics = Arrhenius(A=(0.004602,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Ct
""",
@@ -14406,7 +14406,7 @@
kinetics = Arrhenius(A=(0.01518,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/S
""",
@@ -14419,7 +14419,7 @@
kinetics = Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;Cd_Cdd_rad/H
""",
@@ -14432,7 +14432,7 @@
kinetics = Arrhenius(A=(0.04236,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CsS
""",
@@ -14445,7 +14445,7 @@
kinetics = Arrhenius(A=(0.02448,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs2S
""",
@@ -14458,7 +14458,7 @@
kinetics = Arrhenius(A=(0.0882,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/CS
""",
@@ -14471,7 +14471,7 @@
kinetics = Arrhenius(A=(0.1362,'cm^3/(mol*s)'), n=4.34, Ea=(106.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSCs
""",
@@ -14484,7 +14484,7 @@
kinetics = Arrhenius(A=(0.0624,'cm^3/(mol*s)'), n=4.34, Ea=(115.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCs2
""",
@@ -14497,7 +14497,7 @@
kinetics = Arrhenius(A=(0.069,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeS
""",
@@ -14510,7 +14510,7 @@
kinetics = Arrhenius(A=(0.1698,'cm^3/(mol*s)'), n=4.34, Ea=(78.2408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/CS
""",
@@ -14523,7 +14523,7 @@
kinetics = Arrhenius(A=(0.2016,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdS
""",
@@ -14536,7 +14536,7 @@
kinetics = Arrhenius(A=(0.0258,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCsS
""",
@@ -14549,7 +14549,7 @@
kinetics = Arrhenius(A=(1.32,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSS
""",
@@ -14562,7 +14562,7 @@
kinetics = Arrhenius(A=(0.3492,'cm^3/(mol*s)'), n=4.34, Ea=(136.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCsS
""",
@@ -14575,7 +14575,7 @@
kinetics = Arrhenius(A=(0.102,'cm^3/(mol*s)'), n=4.34, Ea=(86.1904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtS
""",
@@ -14588,7 +14588,7 @@
kinetics = Arrhenius(A=(0.04002,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCsS
""",
@@ -14601,7 +14601,7 @@
kinetics = Arrhenius(A=(0.04824,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbS
""",
@@ -14614,7 +14614,7 @@
kinetics = Arrhenius(A=(0.01734,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCsS
""",
@@ -14627,7 +14627,7 @@
kinetics = Arrhenius(A=(0.1464,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;CS_pri_rad
""",
@@ -14640,7 +14640,7 @@
kinetics = Arrhenius(A=(0.093,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cs
""",
@@ -14653,7 +14653,7 @@
kinetics = Arrhenius(A=(0.168,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;CS_rad/S
""",
@@ -14666,7 +14666,7 @@
kinetics = Arrhenius(A=(0.0612,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cd
""",
@@ -14679,7 +14679,7 @@
kinetics = Arrhenius(A=(0.1716,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Ct
""",
@@ -14692,7 +14692,7 @@
kinetics = Arrhenius(A=(0.678,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;H_rad
""",
@@ -14705,7 +14705,7 @@
kinetics = Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_methyl
""",
@@ -14718,7 +14718,7 @@
kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cs
""",
@@ -14731,7 +14731,7 @@
kinetics = Arrhenius(A=(0.001416,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs3
""",
@@ -14744,7 +14744,7 @@
kinetics = Arrhenius(A=(0.0584,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cd
""",
@@ -14757,7 +14757,7 @@
kinetics = Arrhenius(A=(0.01476,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCs
""",
@@ -14770,7 +14770,7 @@
kinetics = Arrhenius(A=(0.00187,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCs2
""",
@@ -14783,7 +14783,7 @@
kinetics = Arrhenius(A=(0.0594,'cm^3/(mol*s)'), n=4.34, Ea=(102.508,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCd
""",
@@ -14796,7 +14796,7 @@
kinetics = Arrhenius(A=(0.00216,'cm^3/(mol*s)'), n=4.34, Ea=(102.926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCdCs
""",
@@ -14809,7 +14809,7 @@
kinetics = Arrhenius(A=(0.01494,'cm^3/(mol*s)'), n=4.34, Ea=(59.9149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Ct
""",
@@ -14822,7 +14822,7 @@
kinetics = Arrhenius(A=(0.004,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCs
""",
@@ -14835,7 +14835,7 @@
kinetics = Arrhenius(A=(0.001226,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCs2
""",
@@ -14848,7 +14848,7 @@
kinetics = Arrhenius(A=(0.01804,'cm^3/(mol*s)'), n=4.34, Ea=(78.2408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCt
""",
@@ -14861,7 +14861,7 @@
kinetics = Arrhenius(A=(0.000592,'cm^3/(mol*s)'), n=4.34, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCtCs
""",
@@ -14874,7 +14874,7 @@
kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cb
""",
@@ -14887,7 +14887,7 @@
kinetics = Arrhenius(A=(0.00932,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbCs
""",
@@ -14900,7 +14900,7 @@
kinetics = Arrhenius(A=(0.000372,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCs2
""",
@@ -14913,7 +14913,7 @@
kinetics = Arrhenius(A=(0.00796,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeC
""",
@@ -14926,7 +14926,7 @@
kinetics = Arrhenius(A=(0.008,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Cd
""",
@@ -14939,7 +14939,7 @@
kinetics = Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;Cb_rad
""",
@@ -14952,7 +14952,7 @@
kinetics = Arrhenius(A=(0.001878,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Ct
""",
@@ -14965,7 +14965,7 @@
kinetics = Arrhenius(A=(0.00596,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/S
""",
@@ -14978,7 +14978,7 @@
kinetics = Arrhenius(A=(0.01362,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CsS
""",
@@ -14991,7 +14991,7 @@
kinetics = Arrhenius(A=(0.0332,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;Cd_Cdd_rad/H
""",
@@ -15004,7 +15004,7 @@
kinetics = Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs2S
""",
@@ -15017,7 +15017,7 @@
kinetics = Arrhenius(A=(0.0246,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/CS
""",
@@ -15030,7 +15030,7 @@
kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSCs
""",
@@ -15043,7 +15043,7 @@
kinetics = Arrhenius(A=(0.01164,'cm^3/(mol*s)'), n=4.34, Ea=(99.1608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCs2
""",
@@ -15056,7 +15056,7 @@
kinetics = Arrhenius(A=(0.0193,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeS
""",
@@ -15069,7 +15069,7 @@
kinetics = Arrhenius(A=(0.0692,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/CS
""",
@@ -15082,7 +15082,7 @@
kinetics = Arrhenius(A=(0.065,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdS
""",
@@ -15095,7 +15095,7 @@
kinetics = Arrhenius(A=(0.0068,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCsS
""",
@@ -15108,7 +15108,7 @@
kinetics = Arrhenius(A=(0.354,'cm^3/(mol*s)'), n=4.34, Ea=(117.738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSS
""",
@@ -15121,7 +15121,7 @@
kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(117.989,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCsS
""",
@@ -15134,7 +15134,7 @@
kinetics = Arrhenius(A=(0.033,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtS
""",
@@ -15147,7 +15147,7 @@
kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCsS
""",
@@ -15160,7 +15160,7 @@
kinetics = Arrhenius(A=(0.01556,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbS
""",
@@ -15173,7 +15173,7 @@
kinetics = Arrhenius(A=(0.00458,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCsS
""",
@@ -15186,7 +15186,7 @@
kinetics = Arrhenius(A=(0.0596,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;CS_pri_rad
""",
@@ -15199,7 +15199,7 @@
kinetics = Arrhenius(A=(0.031,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cs
""",
@@ -15212,7 +15212,7 @@
kinetics = Arrhenius(A=(0.066,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/S
""",
@@ -15225,7 +15225,7 @@
kinetics = Arrhenius(A=(0.025,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cd
""",
@@ -15238,7 +15238,7 @@
kinetics = Arrhenius(A=(0.07,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Ct
""",
@@ -15251,7 +15251,7 @@
kinetics = Arrhenius(A=(0.476,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;H_rad
""",
@@ -15264,7 +15264,7 @@
kinetics = Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(32.175,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_methyl
""",
@@ -15277,7 +15277,7 @@
kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cs
""",
@@ -15290,7 +15290,7 @@
kinetics = Arrhenius(A=(0.000811,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/NonDeC
""",
@@ -15303,7 +15303,7 @@
kinetics = Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cd
""",
@@ -15316,7 +15316,7 @@
kinetics = Arrhenius(A=(0.00695,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCs
""",
@@ -15329,7 +15329,7 @@
kinetics = Arrhenius(A=(0.000719,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCs2
""",
@@ -15342,7 +15342,7 @@
kinetics = Arrhenius(A=(0.0281,'cm^3/(mol*s)'), n=4.34, Ea=(95.7718,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCd
""",
@@ -15355,7 +15355,7 @@
kinetics = Arrhenius(A=(0.000837,'cm^3/(mol*s)'), n=4.34, Ea=(85.3536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCdCs
""",
@@ -15368,7 +15368,7 @@
kinetics = Arrhenius(A=(0.00862,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Ct
""",
@@ -15381,7 +15381,7 @@
kinetics = Arrhenius(A=(0.00189,'cm^3/(mol*s)'), n=4.34, Ea=(51.5887,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCs
""",
@@ -15394,7 +15394,7 @@
kinetics = Arrhenius(A=(0.000471,'cm^3/(mol*s)'), n=4.34, Ea=(49.4549,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCs2
""",
@@ -15407,7 +15407,7 @@
kinetics = Arrhenius(A=(0.00854,'cm^3/(mol*s)'), n=4.34, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCt
""",
@@ -15420,7 +15420,7 @@
kinetics = Arrhenius(A=(0.000229,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCtCs
""",
@@ -15433,7 +15433,7 @@
kinetics = Arrhenius(A=(0.0157,'cm^3/(mol*s)'), n=4.34, Ea=(58.6262,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cb
""",
@@ -15446,7 +15446,7 @@
kinetics = Arrhenius(A=(0.00439,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbCs
""",
@@ -15459,7 +15459,7 @@
kinetics = Arrhenius(A=(0.000143,'cm^3/(mol*s)'), n=4.34, Ea=(49.2875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCs2
""",
@@ -15472,7 +15472,7 @@
kinetics = Arrhenius(A=(0.00457,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeC
""",
@@ -15485,7 +15485,7 @@
kinetics = Arrhenius(A=(0.00562,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Cd
""",
@@ -15498,7 +15498,7 @@
kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(-13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;Cb_rad
""",
@@ -15511,7 +15511,7 @@
kinetics = Arrhenius(A=(0.00132,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Ct
""",
@@ -15524,7 +15524,7 @@
kinetics = Arrhenius(A=(0.00404,'cm^3/(mol*s)'), n=4.34, Ea=(39.7898,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/S
""",
@@ -15537,7 +15537,7 @@
kinetics = Arrhenius(A=(0.00753,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CsS
""",
@@ -15550,7 +15550,7 @@
kinetics = Arrhenius(A=(0.0029,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/Cs2S
""",
@@ -15563,7 +15563,7 @@
kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;Cd_Cdd_rad/H
""",
@@ -15576,7 +15576,7 @@
kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/CS
""",
@@ -15589,7 +15589,7 @@
kinetics = Arrhenius(A=(0.0122,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSCs
""",
@@ -15602,7 +15602,7 @@
kinetics = Arrhenius(A=(0.00373,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCs2
""",
@@ -15615,7 +15615,7 @@
kinetics = Arrhenius(A=(0.00927,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeS
""",
@@ -15628,7 +15628,7 @@
kinetics = Arrhenius(A=(0.0487,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/CS
""",
@@ -15641,7 +15641,7 @@
kinetics = Arrhenius(A=(0.0361,'cm^3/(mol*s)'), n=4.34, Ea=(74.266,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdS
""",
@@ -15654,7 +15654,7 @@
kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(69.7891,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCsS
""",
@@ -15667,7 +15667,7 @@
kinetics = Arrhenius(A=(0.164,'cm^3/(mol*s)'), n=4.34, Ea=(122.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSS
""",
@@ -15680,7 +15680,7 @@
kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(121.001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCsS
""",
@@ -15693,7 +15693,7 @@
kinetics = Arrhenius(A=(0.0183,'cm^3/(mol*s)'), n=4.34, Ea=(57.781,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtS
""",
@@ -15706,7 +15706,7 @@
kinetics = Arrhenius(A=(0.00479,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCsS
""",
@@ -15719,7 +15719,7 @@
kinetics = Arrhenius(A=(0.00865,'cm^3/(mol*s)'), n=4.34, Ea=(61.7558,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbS
""",
@@ -15732,7 +15732,7 @@
kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCsS
""",
@@ -15745,7 +15745,7 @@
kinetics = Arrhenius(A=(0.0419,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;CS_pri_rad
""",
@@ -15758,7 +15758,7 @@
kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cs
""",
@@ -15771,7 +15771,7 @@
kinetics = Arrhenius(A=(0.0448,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;CS_rad/S
""",
@@ -15784,7 +15784,7 @@
kinetics = Arrhenius(A=(0.0176,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cd
""",
@@ -15797,7 +15797,7 @@
kinetics = Arrhenius(A=(0.0492,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Ct
""",
@@ -15810,7 +15810,7 @@
kinetics = Arrhenius(A=(0.2607,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;H_rad
""",
@@ -15823,7 +15823,7 @@
kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_methyl
""",
@@ -15836,7 +15836,7 @@
kinetics = Arrhenius(A=(0.00087,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cs
""",
@@ -15849,7 +15849,7 @@
kinetics = Arrhenius(A=(0.001008,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC
""",
@@ -15862,7 +15862,7 @@
kinetics = Arrhenius(A=(0.001014,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3
""",
@@ -15875,7 +15875,7 @@
kinetics = Arrhenius(A=(0.002691,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCs
""",
@@ -15888,7 +15888,7 @@
kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCs2
""",
@@ -15901,7 +15901,7 @@
kinetics = Arrhenius(A=(0.00339,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCd
""",
@@ -15914,7 +15914,7 @@
kinetics = Arrhenius(A=(0.0001521,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCdCs
""",
@@ -15927,7 +15927,7 @@
kinetics = Arrhenius(A=(0.002217,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Ct
""",
@@ -15940,7 +15940,7 @@
kinetics = Arrhenius(A=(0.000729,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCs
""",
@@ -15953,7 +15953,7 @@
kinetics = Arrhenius(A=(0.0002748,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCs2
""",
@@ -15966,7 +15966,7 @@
kinetics = Arrhenius(A=(0.001032,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCt
""",
@@ -15979,7 +15979,7 @@
kinetics = Arrhenius(A=(4.17e-05,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCtCs
""",
@@ -15992,7 +15992,7 @@
kinetics = Arrhenius(A=(0.00402,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cb
""",
@@ -16005,7 +16005,7 @@
kinetics = Arrhenius(A=(0.001698,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbCs
""",
@@ -16018,7 +16018,7 @@
kinetics = Arrhenius(A=(8.34e-05,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCs2
""",
@@ -16031,7 +16031,7 @@
kinetics = Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;Cd_pri_rad
""",
@@ -16044,7 +16044,7 @@
kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeC
""",
@@ -16057,7 +16057,7 @@
kinetics = Arrhenius(A=(0.00309,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Cd
""",
@@ -16070,7 +16070,7 @@
kinetics = Arrhenius(A=(0.00849,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;Cb_rad
""",
@@ -16083,7 +16083,7 @@
kinetics = Arrhenius(A=(0.000723,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Ct
""",
@@ -16096,7 +16096,7 @@
kinetics = Arrhenius(A=(0.001956,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/S
""",
@@ -16109,7 +16109,7 @@
kinetics = Arrhenius(A=(0.00549,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CsS
""",
@@ -16122,7 +16122,7 @@
kinetics = Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs2S
""",
@@ -16135,7 +16135,7 @@
kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/CS
""",
@@ -16148,7 +16148,7 @@
kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;Cd_Cdd_rad/H
""",
@@ -16161,7 +16161,7 @@
kinetics = Arrhenius(A=(0.00486,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSCs
""",
@@ -16174,7 +16174,7 @@
kinetics = Arrhenius(A=(0.002241,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCs2
""",
@@ -16187,7 +16187,7 @@
kinetics = Arrhenius(A=(0.002454,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeS
""",
@@ -16200,7 +16200,7 @@
kinetics = Arrhenius(A=(0.02664,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/CS
""",
@@ -16213,7 +16213,7 @@
kinetics = Arrhenius(A=(0.00819,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdS
""",
@@ -16226,7 +16226,7 @@
kinetics = Arrhenius(A=(0.001053,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCsS
""",
@@ -16239,7 +16239,7 @@
kinetics = Arrhenius(A=(0.0384,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSS
""",
@@ -16252,7 +16252,7 @@
kinetics = Arrhenius(A=(0.0102,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCsS
""",
@@ -16265,7 +16265,7 @@
kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtS
""",
@@ -16278,7 +16278,7 @@
kinetics = Arrhenius(A=(0.001638,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCsS
""",
@@ -16291,7 +16291,7 @@
kinetics = Arrhenius(A=(0.001965,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbS
""",
@@ -16304,7 +16304,7 @@
kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCsS
""",
@@ -16317,7 +16317,7 @@
kinetics = Arrhenius(A=(0.02295,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;CS_pri_rad
""",
@@ -16330,7 +16330,7 @@
kinetics = Arrhenius(A=(0.01464,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cs
""",
@@ -16343,7 +16343,7 @@
kinetics = Arrhenius(A=(0.02166,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;CS_rad/S
""",
@@ -16356,7 +16356,7 @@
kinetics = Arrhenius(A=(0.00963,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cd
""",
@@ -16369,7 +16369,7 @@
kinetics = Arrhenius(A=(0.02691,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Ct
""",
@@ -16382,7 +16382,7 @@
kinetics = Arrhenius(A=(0.001806,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cs
""",
@@ -16395,7 +16395,7 @@
kinetics = Arrhenius(A=(0.001706,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/NonDeC
""",
@@ -16408,7 +16408,7 @@
kinetics = Arrhenius(A=(0.001402,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs3
""",
@@ -16421,7 +16421,7 @@
kinetics = Arrhenius(A=(0.01808,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cd
""",
@@ -16434,7 +16434,7 @@
kinetics = Arrhenius(A=(0.000582,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCs2
""",
@@ -16447,7 +16447,7 @@
kinetics = Arrhenius(A=(0.0058,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdCd
""",
@@ -16460,7 +16460,7 @@
kinetics = Arrhenius(A=(0.000212,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCdCs
""",
@@ -16473,7 +16473,7 @@
kinetics = Arrhenius(A=(0.00462,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Ct
""",
@@ -16486,7 +16486,7 @@
kinetics = Arrhenius(A=(0.001242,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCs
""",
@@ -16499,7 +16499,7 @@
kinetics = Arrhenius(A=(0.000382,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCs2
""",
@@ -16512,7 +16512,7 @@
kinetics = Arrhenius(A=(0.001762,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCt
""",
@@ -16525,7 +16525,7 @@
kinetics = Arrhenius(A=(5.8e-05,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCtCs
""",
@@ -16538,7 +16538,7 @@
kinetics = Arrhenius(A=(0.00838,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cb
""",
@@ -16551,7 +16551,7 @@
kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbCs
""",
@@ -16564,7 +16564,7 @@
kinetics = Arrhenius(A=(0.000116,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCs2
""",
@@ -16577,7 +16577,7 @@
kinetics = Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;Cd_pri_rad
""",
@@ -16590,7 +16590,7 @@
kinetics = Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeC
""",
@@ -16603,7 +16603,7 @@
kinetics = Arrhenius(A=(0.00782,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Cd
""",
@@ -16616,7 +16616,7 @@
kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;Cb_rad
""",
@@ -16629,7 +16629,7 @@
kinetics = Arrhenius(A=(0.001834,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Ct
""",
@@ -16642,7 +16642,7 @@
kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/S
""",
@@ -16655,7 +16655,7 @@
kinetics = Arrhenius(A=(0.01096,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CsS
""",
@@ -16668,7 +16668,7 @@
kinetics = Arrhenius(A=(0.0052,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs2S
""",
@@ -16681,7 +16681,7 @@
kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/CS
""",
@@ -16694,7 +16694,7 @@
kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSCs
""",
@@ -16707,7 +16707,7 @@
kinetics = Arrhenius(A=(0.01024,'cm^3/(mol*s)'), n=4.34, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;Cd_Cdd_rad/H
""",
@@ -16720,7 +16720,7 @@
kinetics = Arrhenius(A=(0.0026,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCs2
""",
@@ -16733,7 +16733,7 @@
kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(-30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeS
""",
@@ -16746,7 +16746,7 @@
kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/CS
""",
@@ -16759,7 +16759,7 @@
kinetics = Arrhenius(A=(0.01646,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdS
""",
@@ -16772,7 +16772,7 @@
kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCsS
""",
@@ -16785,7 +16785,7 @@
kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(74.0568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSS
""",
@@ -16798,7 +16798,7 @@
kinetics = Arrhenius(A=(0.01394,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCsS
""",
@@ -16811,7 +16811,7 @@
kinetics = Arrhenius(A=(0.00836,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtS
""",
@@ -16824,7 +16824,7 @@
kinetics = Arrhenius(A=(0.00268,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCsS
""",
@@ -16837,7 +16837,7 @@
kinetics = Arrhenius(A=(0.00394,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbS
""",
@@ -16850,7 +16850,7 @@
kinetics = Arrhenius(A=(0.001164,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCsS
""",
@@ -16863,7 +16863,7 @@
kinetics = Arrhenius(A=(0.0584,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;CS_pri_rad
""",
@@ -16876,7 +16876,7 @@
kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cs
""",
@@ -16889,7 +16889,7 @@
kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/S
""",
@@ -16902,7 +16902,7 @@
kinetics = Arrhenius(A=(0.0244,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cd
""",
@@ -16915,7 +16915,7 @@
kinetics = Arrhenius(A=(0.0684,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Ct
""",
@@ -16928,7 +16928,7 @@
kinetics = Arrhenius(A=(0.248,'cm^3/(mol*s)'), n=4.34, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;H_rad
""",
@@ -16941,7 +16941,7 @@
kinetics = Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_methyl
""",
@@ -16954,7 +16954,7 @@
kinetics = Arrhenius(A=(0.000552,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cs
""",
@@ -16967,7 +16967,7 @@
kinetics = Arrhenius(A=(0.000426,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/NonDeC
""",
@@ -16980,7 +16980,7 @@
kinetics = Arrhenius(A=(0.000286,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs3
""",
@@ -16993,7 +16993,7 @@
kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cd
""",
@@ -17006,7 +17006,7 @@
kinetics = Arrhenius(A=(0.00115,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCs
""",
@@ -17019,7 +17019,7 @@
kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCd
""",
@@ -17032,7 +17032,7 @@
kinetics = Arrhenius(A=(4.37e-05,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCdCs
""",
@@ -17045,7 +17045,7 @@
kinetics = Arrhenius(A=(0.00142,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Ct
""",
@@ -17058,7 +17058,7 @@
kinetics = Arrhenius(A=(0.000311,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCs
""",
@@ -17071,7 +17071,7 @@
kinetics = Arrhenius(A=(7.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCs2
""",
@@ -17084,7 +17084,7 @@
kinetics = Arrhenius(A=(0.000444,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCt
""",
@@ -17097,7 +17097,7 @@
kinetics = Arrhenius(A=(1.19e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCtCs
""",
@@ -17110,7 +17110,7 @@
kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cb
""",
@@ -17123,7 +17123,7 @@
kinetics = Arrhenius(A=(0.000724,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbCs
""",
@@ -17136,7 +17136,7 @@
kinetics = Arrhenius(A=(2.37e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCs2
""",
@@ -17149,7 +17149,7 @@
kinetics = Arrhenius(A=(0.00633,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_pri_rad
""",
@@ -17162,7 +17162,7 @@
kinetics = Arrhenius(A=(0.00239,'cm^3/(mol*s)'), n=4.34, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeC
""",
@@ -17175,7 +17175,7 @@
kinetics = Arrhenius(A=(0.00292,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Cd
""",
@@ -17188,7 +17188,7 @@
kinetics = Arrhenius(A=(0.00806,'cm^3/(mol*s)'), n=4.34, Ea=(-21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;Cb_rad
""",
@@ -17201,7 +17201,7 @@
kinetics = Arrhenius(A=(0.00314,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_Cdd_rad/H
""",
@@ -17214,7 +17214,7 @@
kinetics = Arrhenius(A=(0.00173,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/S
""",
@@ -17227,7 +17227,7 @@
kinetics = Arrhenius(A=(0.00323,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CsS
""",
@@ -17240,7 +17240,7 @@
kinetics = Arrhenius(A=(0.00125,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs2S
""",
@@ -17253,7 +17253,7 @@
kinetics = Arrhenius(A=(0.00139,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/CS
""",
@@ -17266,7 +17266,7 @@
kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSCs
""",
@@ -17279,7 +17279,7 @@
kinetics = Arrhenius(A=(0.000443,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCs2
""",
@@ -17292,7 +17292,7 @@
kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(-41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeS
""",
@@ -17305,7 +17305,7 @@
kinetics = Arrhenius(A=(0.000686,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Ct
""",
@@ -17318,7 +17318,7 @@
kinetics = Arrhenius(A=(0.0253,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/CS
""",
@@ -17331,7 +17331,7 @@
kinetics = Arrhenius(A=(0.00487,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdS
""",
@@ -17344,7 +17344,7 @@
kinetics = Arrhenius(A=(0.000418,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCsS
""",
@@ -17357,7 +17357,7 @@
kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(69.2034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSS
""",
@@ -17370,7 +17370,7 @@
kinetics = Arrhenius(A=(0.00281,'cm^3/(mol*s)'), n=4.34, Ea=(67.9482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCsS
""",
@@ -17383,7 +17383,7 @@
kinetics = Arrhenius(A=(0.00247,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtS
""",
@@ -17396,7 +17396,7 @@
kinetics = Arrhenius(A=(0.000649,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCsS
""",
@@ -17409,7 +17409,7 @@
kinetics = Arrhenius(A=(0.00117,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbS
""",
@@ -17422,7 +17422,7 @@
kinetics = Arrhenius(A=(0.000281,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCsS
""",
@@ -17435,7 +17435,7 @@
kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;CS_pri_rad
""",
@@ -17448,7 +17448,7 @@
kinetics = Arrhenius(A=(0.00929,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cs
""",
@@ -17461,7 +17461,7 @@
kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/S
""",
@@ -17474,7 +17474,7 @@
kinetics = Arrhenius(A=(0.00914,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cd
""",
@@ -17487,7 +17487,7 @@
kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Ct
""",
@@ -17500,7 +17500,7 @@
kinetics = Arrhenius(A=(0.894,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;H_rad
""",
@@ -17513,7 +17513,7 @@
kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_methyl
""",
@@ -17526,7 +17526,7 @@
kinetics = Arrhenius(A=(0.00244,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cs
""",
@@ -17539,7 +17539,7 @@
kinetics = Arrhenius(A=(0.00232,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC
""",
@@ -17552,7 +17552,7 @@
kinetics = Arrhenius(A=(0.001916,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3
""",
@@ -17565,7 +17565,7 @@
kinetics = Arrhenius(A=(0.00772,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cd
""",
@@ -17578,7 +17578,7 @@
kinetics = Arrhenius(A=(0.001962,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdCs
""",
@@ -17591,7 +17591,7 @@
kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCs2
""",
@@ -17604,7 +17604,7 @@
kinetics = Arrhenius(A=(2.88e-05,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCdCs
""",
@@ -17617,7 +17617,7 @@
kinetics = Arrhenius(A=(0.001968,'cm^3/(mol*s)'), n=4.34, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Ct
""",
@@ -17630,7 +17630,7 @@
kinetics = Arrhenius(A=(0.000532,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCs
""",
@@ -17643,7 +17643,7 @@
kinetics = Arrhenius(A=(0.0001644,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCs2
""",
@@ -17656,7 +17656,7 @@
kinetics = Arrhenius(A=(0.000238,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCt
""",
@@ -17669,7 +17669,7 @@
kinetics = Arrhenius(A=(7.86e-06,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCtCs
""",
@@ -17682,7 +17682,7 @@
kinetics = Arrhenius(A=(0.00358,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cb
""",
@@ -17695,7 +17695,7 @@
kinetics = Arrhenius(A=(0.001238,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbCs
""",
@@ -17708,7 +17708,7 @@
kinetics = Arrhenius(A=(4.98e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCs2
""",
@@ -17721,7 +17721,7 @@
kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;Cd_pri_rad
""",
@@ -17734,7 +17734,7 @@
kinetics = Arrhenius(A=(0.0106,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeC
""",
@@ -17747,7 +17747,7 @@
kinetics = Arrhenius(A=(0.01054,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Cd
""",
@@ -17760,7 +17760,7 @@
kinetics = Arrhenius(A=(0.029,'cm^3/(mol*s)'), n=4.34, Ea=(-23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;Cb_rad
""",
@@ -17773,7 +17773,7 @@
kinetics = Arrhenius(A=(0.00248,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Ct
""",
@@ -17786,7 +17786,7 @@
kinetics = Arrhenius(A=(0.0053,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/S
""",
@@ -17799,7 +17799,7 @@
kinetics = Arrhenius(A=(0.01218,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CsS
""",
@@ -17812,7 +17812,7 @@
kinetics = Arrhenius(A=(0.0058,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs2S
""",
@@ -17825,7 +17825,7 @@
kinetics = Arrhenius(A=(0.00165,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/CS
""",
@@ -17838,7 +17838,7 @@
kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSCs
""",
@@ -17851,7 +17851,7 @@
kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCs2
""",
@@ -17864,7 +17864,7 @@
kinetics = Arrhenius(A=(0.001298,'cm^3/(mol*s)'), n=4.34, Ea=(-56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeS
""",
@@ -17877,7 +17877,7 @@
kinetics = Arrhenius(A=(0.00436,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;Cd_Cdd_rad/H
""",
@@ -17890,7 +17890,7 @@
kinetics = Arrhenius(A=(0.0912,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/CS
""",
@@ -17903,7 +17903,7 @@
kinetics = Arrhenius(A=(0.00576,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdS
""",
@@ -17916,7 +17916,7 @@
kinetics = Arrhenius(A=(0.000608,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCsS
""",
@@ -17929,7 +17929,7 @@
kinetics = Arrhenius(A=(0.01606,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSS
""",
@@ -17942,7 +17942,7 @@
kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCsS
""",
@@ -17955,7 +17955,7 @@
kinetics = Arrhenius(A=(0.00292,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtS
""",
@@ -17968,7 +17968,7 @@
kinetics = Arrhenius(A=(0.000944,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCsS
""",
@@ -17981,7 +17981,7 @@
kinetics = Arrhenius(A=(0.00138,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbS
""",
@@ -17994,7 +17994,7 @@
kinetics = Arrhenius(A=(0.00041,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCsS
""",
@@ -18007,7 +18007,7 @@
kinetics = Arrhenius(A=(0.0786,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;CS_pri_rad
""",
@@ -18020,7 +18020,7 @@
kinetics = Arrhenius(A=(0.0412,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cs
""",
@@ -18033,7 +18033,7 @@
kinetics = Arrhenius(A=(0.0586,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/S
""",
@@ -18046,7 +18046,7 @@
kinetics = Arrhenius(A=(0.033,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cd
""",
@@ -18059,7 +18059,7 @@
kinetics = Arrhenius(A=(0.0922,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Ct
""",
@@ -18072,7 +18072,7 @@
kinetics = Arrhenius(A=(0.221,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;H_rad
""",
@@ -18085,7 +18085,7 @@
kinetics = Arrhenius(A=(0.00524,'cm^3/(mol*s)'), n=4.34, Ea=(35.5222,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_methyl
""",
@@ -18098,7 +18098,7 @@
kinetics = Arrhenius(A=(0.000495,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cs
""",
@@ -18111,7 +18111,7 @@
kinetics = Arrhenius(A=(0.000384,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/NonDeC
""",
@@ -18124,7 +18124,7 @@
kinetics = Arrhenius(A=(0.000259,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs3
""",
@@ -18137,7 +18137,7 @@
kinetics = Arrhenius(A=(0.001568,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cd
""",
@@ -18150,7 +18150,7 @@
kinetics = Arrhenius(A=(0.000326,'cm^3/(mol*s)'), n=4.34, Ea=(60.919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCs
""",
@@ -18163,7 +18163,7 @@
kinetics = Arrhenius(A=(3.4e-05,'cm^3/(mol*s)'), n=4.34, Ea=(56.4003,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCs2
""",
@@ -18176,7 +18176,7 @@
kinetics = Arrhenius(A=(0.00013,'cm^3/(mol*s)'), n=4.34, Ea=(99.119,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCd
""",
@@ -18189,7 +18189,7 @@
kinetics = Arrhenius(A=(0.0004,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Ct
""",
@@ -18202,7 +18202,7 @@
kinetics = Arrhenius(A=(8.83e-05,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCs
""",
@@ -18215,7 +18215,7 @@
kinetics = Arrhenius(A=(2.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCs2
""",
@@ -18228,7 +18228,7 @@
kinetics = Arrhenius(A=(3.96e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCt
""",
@@ -18241,7 +18241,7 @@
kinetics = Arrhenius(A=(1.07e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCtCs
""",
@@ -18254,7 +18254,7 @@
kinetics = Arrhenius(A=(0.000727,'cm^3/(mol*s)'), n=4.34, Ea=(61.9734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cb
""",
@@ -18267,7 +18267,7 @@
kinetics = Arrhenius(A=(0.000205,'cm^3/(mol*s)'), n=4.34, Ea=(51.0281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbCs
""",
@@ -18280,7 +18280,7 @@
kinetics = Arrhenius(A=(6.76e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCs2
""",
@@ -18293,7 +18293,7 @@
kinetics = Arrhenius(A=(0.00565,'cm^3/(mol*s)'), n=4.34, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;Cd_pri_rad
""",
@@ -18306,7 +18306,7 @@
kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(-22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeC
""",
@@ -18319,7 +18319,7 @@
kinetics = Arrhenius(A=(0.00261,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Cd
""",
@@ -18332,7 +18332,7 @@
kinetics = Arrhenius(A=(0.00719,'cm^3/(mol*s)'), n=4.34, Ea=(-27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;Cb_rad
""",
@@ -18345,7 +18345,7 @@
kinetics = Arrhenius(A=(0.000613,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Ct
""",
@@ -18358,7 +18358,7 @@
kinetics = Arrhenius(A=(0.00126,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/S
""",
@@ -18371,7 +18371,7 @@
kinetics = Arrhenius(A=(0.00238,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CsS
""",
@@ -18384,7 +18384,7 @@
kinetics = Arrhenius(A=(0.000924,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs2S
""",
@@ -18397,7 +18397,7 @@
kinetics = Arrhenius(A=(0.00028,'cm^3/(mol*s)'), n=4.34, Ea=(19.0372,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/CS
""",
@@ -18410,7 +18410,7 @@
kinetics = Arrhenius(A=(0.000291,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSCs
""",
@@ -18423,7 +18423,7 @@
kinetics = Arrhenius(A=(9.01e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCs2
""",
@@ -18436,7 +18436,7 @@
kinetics = Arrhenius(A=(0.00022,'cm^3/(mol*s)'), n=4.34, Ea=(-68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeS
""",
@@ -18449,7 +18449,7 @@
kinetics = Arrhenius(A=(0.0226,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/CS
""",
@@ -18462,7 +18462,7 @@
kinetics = Arrhenius(A=(0.000887,'cm^3/(mol*s)'), n=4.34, Ea=(41.7563,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;Cd_Cdd_rad/H
""",
@@ -18475,7 +18475,7 @@
kinetics = Arrhenius(A=(0.00113,'cm^3/(mol*s)'), n=4.34, Ea=(77.6132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdS
""",
@@ -18488,7 +18488,7 @@
kinetics = Arrhenius(A=(9.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCsS
""",
@@ -18501,7 +18501,7 @@
kinetics = Arrhenius(A=(0.00262,'cm^3/(mol*s)'), n=4.34, Ea=(125.604,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSS
""",
@@ -18514,7 +18514,7 @@
kinetics = Arrhenius(A=(0.000467,'cm^3/(mol*s)'), n=4.34, Ea=(124.348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCsS
""",
@@ -18527,7 +18527,7 @@
kinetics = Arrhenius(A=(0.000573,'cm^3/(mol*s)'), n=4.34, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtS
""",
@@ -18540,7 +18540,7 @@
kinetics = Arrhenius(A=(0.000151,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCsS
""",
@@ -18553,7 +18553,7 @@
kinetics = Arrhenius(A=(0.00027,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbS
""",
@@ -18566,7 +18566,7 @@
kinetics = Arrhenius(A=(6.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCsS
""",
@@ -18579,7 +18579,7 @@
kinetics = Arrhenius(A=(0.0195,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;CS_pri_rad
""",
@@ -18592,7 +18592,7 @@
kinetics = Arrhenius(A=(0.00833,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cs
""",
@@ -18605,7 +18605,7 @@
kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;CS_rad/S
""",
@@ -18618,7 +18618,7 @@
kinetics = Arrhenius(A=(0.00816,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cd
""",
@@ -18631,7 +18631,7 @@
kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Ct
""",
@@ -18644,7 +18644,7 @@
kinetics = Arrhenius(A=(0.813,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;H_rad
""",
@@ -18657,7 +18657,7 @@
kinetics = Arrhenius(A=(0.01923,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_methyl
""",
@@ -18670,7 +18670,7 @@
kinetics = Arrhenius(A=(0.002709,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cs
""",
@@ -18683,7 +18683,7 @@
kinetics = Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/NonDeC
""",
@@ -18696,7 +18696,7 @@
kinetics = Arrhenius(A=(0.00315,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs3
""",
@@ -18709,7 +18709,7 @@
kinetics = Arrhenius(A=(0.02706,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cd
""",
@@ -18722,7 +18722,7 @@
kinetics = Arrhenius(A=(0.00837,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCs
""",
@@ -18735,7 +18735,7 @@
kinetics = Arrhenius(A=(0.001305,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCs2
""",
@@ -18748,7 +18748,7 @@
kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(84.5168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCd
""",
@@ -18761,7 +18761,7 @@
kinetics = Arrhenius(A=(0.000474,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCdCs
""",
@@ -18774,7 +18774,7 @@
kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(51.0448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCs
""",
@@ -18787,7 +18787,7 @@
kinetics = Arrhenius(A=(0.002124,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCs2
""",
@@ -18800,7 +18800,7 @@
kinetics = Arrhenius(A=(0.01977,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCt
""",
@@ -18813,7 +18813,7 @@
kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCtCs
""",
@@ -18826,7 +18826,7 @@
kinetics = Arrhenius(A=(0.01254,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cb
""",
@@ -18839,7 +18839,7 @@
kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbCs
""",
@@ -18852,7 +18852,7 @@
kinetics = Arrhenius(A=(0.0002595,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCs2
""",
@@ -18865,7 +18865,7 @@
kinetics = Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;Cd_pri_rad
""",
@@ -18878,7 +18878,7 @@
kinetics = Arrhenius(A=(0.01173,'cm^3/(mol*s)'), n=4.34, Ea=(1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeC
""",
@@ -18891,7 +18891,7 @@
kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Cd
""",
@@ -18904,7 +18904,7 @@
kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;Cb_rad
""",
@@ -18917,7 +18917,7 @@
kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Ct
""",
@@ -18930,7 +18930,7 @@
kinetics = Arrhenius(A=(0.00609,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/S
""",
@@ -18943,7 +18943,7 @@
kinetics = Arrhenius(A=(0.01707,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CsS
""",
@@ -18956,7 +18956,7 @@
kinetics = Arrhenius(A=(0.0099,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs2S
""",
@@ -18969,7 +18969,7 @@
kinetics = Arrhenius(A=(0.01335,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/CS
""",
@@ -18982,7 +18982,7 @@
kinetics = Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSCs
""",
@@ -18995,7 +18995,7 @@
kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(84.5168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCs2
""",
@@ -19008,7 +19008,7 @@
kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeS
""",
@@ -19021,7 +19021,7 @@
kinetics = Arrhenius(A=(0.0828,'cm^3/(mol*s)'), n=4.34, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/CS
""",
@@ -19034,7 +19034,7 @@
kinetics = Arrhenius(A=(0.02553,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdS
""",
@@ -19047,7 +19047,7 @@
kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;Cd_Cdd_rad/H
""",
@@ -19060,7 +19060,7 @@
kinetics = Arrhenius(A=(0.00327,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCsS
""",
@@ -19073,7 +19073,7 @@
kinetics = Arrhenius(A=(0.1641,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSS
""",
@@ -19086,7 +19086,7 @@
kinetics = Arrhenius(A=(0.0435,'cm^3/(mol*s)'), n=4.34, Ea=(100.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCsS
""",
@@ -19099,7 +19099,7 @@
kinetics = Arrhenius(A=(0.0321,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtS
""",
@@ -19112,7 +19112,7 @@
kinetics = Arrhenius(A=(0.01266,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCsS
""",
@@ -19125,7 +19125,7 @@
kinetics = Arrhenius(A=(0.00612,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbS
""",
@@ -19138,7 +19138,7 @@
kinetics = Arrhenius(A=(0.002208,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCsS
""",
@@ -19151,7 +19151,7 @@
kinetics = Arrhenius(A=(0.0714,'cm^3/(mol*s)'), n=4.34, Ea=(51.0448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;CS_pri_rad
""",
@@ -19164,7 +19164,7 @@
kinetics = Arrhenius(A=(0.0456,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cs
""",
@@ -19177,7 +19177,7 @@
kinetics = Arrhenius(A=(0.0675,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;CS_rad/S
""",
@@ -19190,7 +19190,7 @@
kinetics = Arrhenius(A=(0.02994,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cd
""",
@@ -19203,7 +19203,7 @@
kinetics = Arrhenius(A=(0.0837,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Ct
""",
@@ -19216,7 +19216,7 @@
kinetics = Arrhenius(A=(0.716,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;H_rad
""",
@@ -19229,7 +19229,7 @@
kinetics = Arrhenius(A=(0.01694,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_methyl
""",
@@ -19242,7 +19242,7 @@
kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cs
""",
@@ -19255,7 +19255,7 @@
kinetics = Arrhenius(A=(0.001842,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/NonDeC
""",
@@ -19268,7 +19268,7 @@
kinetics = Arrhenius(A=(0.001514,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs3
""",
@@ -19281,7 +19281,7 @@
kinetics = Arrhenius(A=(0.01952,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cd
""",
@@ -19294,7 +19294,7 @@
kinetics = Arrhenius(A=(0.00494,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCs
""",
@@ -19307,7 +19307,7 @@
kinetics = Arrhenius(A=(0.000628,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCs2
""",
@@ -19320,7 +19320,7 @@
kinetics = Arrhenius(A=(0.00626,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCd
""",
@@ -19333,7 +19333,7 @@
kinetics = Arrhenius(A=(0.00023,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCdCs
""",
@@ -19346,7 +19346,7 @@
kinetics = Arrhenius(A=(0.01238,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Ct
""",
@@ -19359,7 +19359,7 @@
kinetics = Arrhenius(A=(0.001024,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCs2
""",
@@ -19372,7 +19372,7 @@
kinetics = Arrhenius(A=(0.01172,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtCt
""",
@@ -19385,7 +19385,7 @@
kinetics = Arrhenius(A=(0.000386,'cm^3/(mol*s)'), n=4.34, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCtCs
""",
@@ -19398,7 +19398,7 @@
kinetics = Arrhenius(A=(0.00906,'cm^3/(mol*s)'), n=4.34, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cb
""",
@@ -19411,7 +19411,7 @@
kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbCs
""",
@@ -19424,7 +19424,7 @@
kinetics = Arrhenius(A=(0.0001252,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCs2
""",
@@ -19437,7 +19437,7 @@
kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;Cd_pri_rad
""",
@@ -19450,7 +19450,7 @@
kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeC
""",
@@ -19463,7 +19463,7 @@
kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Cd
""",
@@ -19476,7 +19476,7 @@
kinetics = Arrhenius(A=(0.0232,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;Cb_rad
""",
@@ -19489,7 +19489,7 @@
kinetics = Arrhenius(A=(0.00198,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Ct
""",
@@ -19502,7 +19502,7 @@
kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/S
""",
@@ -19515,7 +19515,7 @@
kinetics = Arrhenius(A=(0.01184,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CsS
""",
@@ -19528,7 +19528,7 @@
kinetics = Arrhenius(A=(0.0056,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs2S
""",
@@ -19541,7 +19541,7 @@
kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/CS
""",
@@ -19554,7 +19554,7 @@
kinetics = Arrhenius(A=(0.01022,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSCs
""",
@@ -19567,7 +19567,7 @@
kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCs2
""",
@@ -19580,7 +19580,7 @@
kinetics = Arrhenius(A=(0.00632,'cm^3/(mol*s)'), n=4.34, Ea=(-20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeS
""",
@@ -19593,7 +19593,7 @@
kinetics = Arrhenius(A=(0.073,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/CS
""",
@@ -19606,7 +19606,7 @@
kinetics = Arrhenius(A=(0.01778,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdS
""",
@@ -19619,7 +19619,7 @@
kinetics = Arrhenius(A=(0.001868,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCsS
""",
@@ -19632,7 +19632,7 @@
kinetics = Arrhenius(A=(0.01104,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;Cd_Cdd_rad/H
""",
@@ -19645,7 +19645,7 @@
kinetics = Arrhenius(A=(0.0952,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSS
""",
@@ -19658,7 +19658,7 @@
kinetics = Arrhenius(A=(0.0206,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCsS
""",
@@ -19671,7 +19671,7 @@
kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtS
""",
@@ -19684,7 +19684,7 @@
kinetics = Arrhenius(A=(0.0072,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCsS
""",
@@ -19697,7 +19697,7 @@
kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbS
""",
@@ -19710,7 +19710,7 @@
kinetics = Arrhenius(A=(0.001256,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCsS
""",
@@ -19723,7 +19723,7 @@
kinetics = Arrhenius(A=(0.063,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;CS_pri_rad
""",
@@ -19736,7 +19736,7 @@
kinetics = Arrhenius(A=(0.0328,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cs
""",
@@ -19749,7 +19749,7 @@
kinetics = Arrhenius(A=(0.0572,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/S
""",
@@ -19762,7 +19762,7 @@
kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cd
""",
@@ -19775,7 +19775,7 @@
kinetics = Arrhenius(A=(0.0738,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Ct
""",
@@ -19788,7 +19788,7 @@
kinetics = Arrhenius(A=(0.414,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;H_rad
""",
@@ -19801,7 +19801,7 @@
kinetics = Arrhenius(A=(0.0098,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_methyl
""",
@@ -19814,7 +19814,7 @@
kinetics = Arrhenius(A=(0.000921,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cs
""",
@@ -19827,7 +19827,7 @@
kinetics = Arrhenius(A=(0.000711,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/NonDeC
""",
@@ -19840,7 +19840,7 @@
kinetics = Arrhenius(A=(0.000477,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs3
""",
@@ -19853,7 +19853,7 @@
kinetics = Arrhenius(A=(0.00926,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cd
""",
@@ -19866,7 +19866,7 @@
kinetics = Arrhenius(A=(0.00192,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCs
""",
@@ -19879,7 +19879,7 @@
kinetics = Arrhenius(A=(0.000199,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCs2
""",
@@ -19892,7 +19892,7 @@
kinetics = Arrhenius(A=(0.00244,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCd
""",
@@ -19905,7 +19905,7 @@
kinetics = Arrhenius(A=(7.3e-05,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCdCs
""",
@@ -19918,7 +19918,7 @@
kinetics = Arrhenius(A=(0.00587,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Ct
""",
@@ -19931,7 +19931,7 @@
kinetics = Arrhenius(A=(0.00129,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCs
""",
@@ -19944,7 +19944,7 @@
kinetics = Arrhenius(A=(0.00456,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCt
""",
@@ -19957,7 +19957,7 @@
kinetics = Arrhenius(A=(0.000123,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCtCs
""",
@@ -19970,7 +19970,7 @@
kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cb
""",
@@ -19983,7 +19983,7 @@
kinetics = Arrhenius(A=(0.00121,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbCs
""",
@@ -19996,7 +19996,7 @@
kinetics = Arrhenius(A=(3.96e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCs2
""",
@@ -20009,7 +20009,7 @@
kinetics = Arrhenius(A=(0.0106,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_pri_rad
""",
@@ -20022,7 +20022,7 @@
kinetics = Arrhenius(A=(0.00399,'cm^3/(mol*s)'), n=4.34, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeC
""",
@@ -20035,7 +20035,7 @@
kinetics = Arrhenius(A=(0.00488,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Cd
""",
@@ -20048,7 +20048,7 @@
kinetics = Arrhenius(A=(0.0134,'cm^3/(mol*s)'), n=4.34, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;Cb_rad
""",
@@ -20061,7 +20061,7 @@
kinetics = Arrhenius(A=(0.00115,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Ct
""",
@@ -20074,7 +20074,7 @@
kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/S
""",
@@ -20087,7 +20087,7 @@
kinetics = Arrhenius(A=(0.00539,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CsS
""",
@@ -20100,7 +20100,7 @@
kinetics = Arrhenius(A=(0.00209,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs2S
""",
@@ -20113,7 +20113,7 @@
kinetics = Arrhenius(A=(0.00318,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/CS
""",
@@ -20126,7 +20126,7 @@
kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSCs
""",
@@ -20139,7 +20139,7 @@
kinetics = Arrhenius(A=(0.00101,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCs2
""",
@@ -20152,7 +20152,7 @@
kinetics = Arrhenius(A=(0.0025,'cm^3/(mol*s)'), n=4.34, Ea=(-33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeS
""",
@@ -20165,7 +20165,7 @@
kinetics = Arrhenius(A=(0.0422,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/CS
""",
@@ -20178,7 +20178,7 @@
kinetics = Arrhenius(A=(0.00813,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdS
""",
@@ -20191,7 +20191,7 @@
kinetics = Arrhenius(A=(0.000697,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCsS
""",
@@ -20204,7 +20204,7 @@
kinetics = Arrhenius(A=(0.0363,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSS
""",
@@ -20217,7 +20217,7 @@
kinetics = Arrhenius(A=(0.00524,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_Cdd_rad/H
""",
@@ -20230,7 +20230,7 @@
kinetics = Arrhenius(A=(0.00643,'cm^3/(mol*s)'), n=4.34, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCsS
""",
@@ -20243,7 +20243,7 @@
kinetics = Arrhenius(A=(0.0102,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtS
""",
@@ -20256,7 +20256,7 @@
kinetics = Arrhenius(A=(0.00269,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCsS
""",
@@ -20269,7 +20269,7 @@
kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbS
""",
@@ -20282,7 +20282,7 @@
kinetics = Arrhenius(A=(0.000469,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCsS
""",
@@ -20295,7 +20295,7 @@
kinetics = Arrhenius(A=(0.0364,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;CS_pri_rad
""",
@@ -20308,7 +20308,7 @@
kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cs
""",
@@ -20321,7 +20321,7 @@
kinetics = Arrhenius(A=(0.0319,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/S
""",
@@ -20334,7 +20334,7 @@
kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cd
""",
@@ -20347,7 +20347,7 @@
kinetics = Arrhenius(A=(0.0427,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Ct
""",
@@ -20360,7 +20360,7 @@
kinetics = Arrhenius(A=(0.798,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;H_rad
""",
@@ -20373,7 +20373,7 @@
kinetics = Arrhenius(A=(0.01892,'cm^3/(mol*s)'), n=4.34, Ea=(44.8525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_methyl
""",
@@ -20386,7 +20386,7 @@
kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(28.1583,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cs
""",
@@ -20399,7 +20399,7 @@
kinetics = Arrhenius(A=(0.00208,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/NonDeC
""",
@@ -20412,7 +20412,7 @@
kinetics = Arrhenius(A=(0.001714,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs3
""",
@@ -20425,7 +20425,7 @@
kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(82.1319,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cd
""",
@@ -20438,7 +20438,7 @@
kinetics = Arrhenius(A=(0.001754,'cm^3/(mol*s)'), n=4.34, Ea=(70.2494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCs
""",
@@ -20451,7 +20451,7 @@
kinetics = Arrhenius(A=(0.000224,'cm^3/(mol*s)'), n=4.34, Ea=(65.7306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCs2
""",
@@ -20464,7 +20464,7 @@
kinetics = Arrhenius(A=(0.0007,'cm^3/(mol*s)'), n=4.34, Ea=(108.449,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCd
""",
@@ -20477,7 +20477,7 @@
kinetics = Arrhenius(A=(2.58e-05,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCdCs
""",
@@ -20490,7 +20490,7 @@
kinetics = Arrhenius(A=(0.01084,'cm^3/(mol*s)'), n=4.34, Ea=(77.1111,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Ct
""",
@@ -20503,7 +20503,7 @@
kinetics = Arrhenius(A=(0.00294,'cm^3/(mol*s)'), n=4.34, Ea=(64.2662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtCs
""",
@@ -20516,7 +20516,7 @@
kinetics = Arrhenius(A=(0.000906,'cm^3/(mol*s)'), n=4.34, Ea=(62.1324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCs2
""",
@@ -20529,7 +20529,7 @@
kinetics = Arrhenius(A=(0.000268,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCtCs
""",
@@ -20542,7 +20542,7 @@
kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.34, Ea=(71.3037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cb
""",
@@ -20555,7 +20555,7 @@
kinetics = Arrhenius(A=(0.001106,'cm^3/(mol*s)'), n=4.34, Ea=(60.3584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbCs
""",
@@ -20568,7 +20568,7 @@
kinetics = Arrhenius(A=(4.46e-05,'cm^3/(mol*s)'), n=4.34, Ea=(61.965,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCs2
""",
@@ -20581,7 +20581,7 @@
kinetics = Arrhenius(A=(0.0204,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;Cd_pri_rad
""",
@@ -20594,7 +20594,7 @@
kinetics = Arrhenius(A=(0.00946,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeC
""",
@@ -20607,7 +20607,7 @@
kinetics = Arrhenius(A=(0.00942,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Cd
""",
@@ -20620,7 +20620,7 @@
kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.34, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;Cb_rad
""",
@@ -20633,7 +20633,7 @@
kinetics = Arrhenius(A=(0.00222,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Ct
""",
@@ -20646,7 +20646,7 @@
kinetics = Arrhenius(A=(0.00474,'cm^3/(mol*s)'), n=4.34, Ea=(52.4674,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/S
""",
@@ -20659,7 +20659,7 @@
kinetics = Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CsS
""",
@@ -20672,7 +20672,7 @@
kinetics = Arrhenius(A=(0.00518,'cm^3/(mol*s)'), n=4.34, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs2S
""",
@@ -20685,7 +20685,7 @@
kinetics = Arrhenius(A=(0.00278,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/CS
""",
@@ -20698,7 +20698,7 @@
kinetics = Arrhenius(A=(0.00356,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSCs
""",
@@ -20711,7 +20711,7 @@
kinetics = Arrhenius(A=(0.001344,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCs2
""",
@@ -20724,7 +20724,7 @@
kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(-40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeS
""",
@@ -20737,7 +20737,7 @@
kinetics = Arrhenius(A=(0.0816,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/CS
""",
@@ -20750,7 +20750,7 @@
kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(86.9435,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdS
""",
@@ -20763,7 +20763,7 @@
kinetics = Arrhenius(A=(0.000544,'cm^3/(mol*s)'), n=4.34, Ea=(82.4666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCsS
""",
@@ -20776,7 +20776,7 @@
kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(134.934,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSS
""",
@@ -20789,7 +20789,7 @@
kinetics = Arrhenius(A=(0.0059,'cm^3/(mol*s)'), n=4.34, Ea=(133.679,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCsS
""",
@@ -20802,7 +20802,7 @@
kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(51.0866,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;Cd_Cdd_rad/H
""",
@@ -20815,7 +20815,7 @@
kinetics = Arrhenius(A=(0.01612,'cm^3/(mol*s)'), n=4.34, Ea=(70.4586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtS
""",
@@ -20828,7 +20828,7 @@
kinetics = Arrhenius(A=(0.0052,'cm^3/(mol*s)'), n=4.34, Ea=(65.8562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCsS
""",
@@ -20841,7 +20841,7 @@
kinetics = Arrhenius(A=(0.001234,'cm^3/(mol*s)'), n=4.34, Ea=(74.4334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbS
""",
@@ -20854,7 +20854,7 @@
kinetics = Arrhenius(A=(0.000366,'cm^3/(mol*s)'), n=4.34, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCsS
""",
@@ -20867,7 +20867,7 @@
kinetics = Arrhenius(A=(0.0704,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;CS_pri_rad
""",
@@ -20880,7 +20880,7 @@
kinetics = Arrhenius(A=(0.0368,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cs
""",
@@ -20893,7 +20893,7 @@
kinetics = Arrhenius(A=(0.0524,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/S
""",
@@ -20906,7 +20906,7 @@
kinetics = Arrhenius(A=(0.0294,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cd
""",
@@ -20919,7 +20919,7 @@
kinetics = Arrhenius(A=(0.0824,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Ct
""",
@@ -20932,7 +20932,7 @@
kinetics = Arrhenius(A=(0.44,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;H_rad
""",
@@ -20945,7 +20945,7 @@
kinetics = Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(47.321,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_methyl
""",
@@ -20958,7 +20958,7 @@
kinetics = Arrhenius(A=(0.000985,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cs
""",
@@ -20971,7 +20971,7 @@
kinetics = Arrhenius(A=(0.000764,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/NonDeC
""",
@@ -20984,7 +20984,7 @@
kinetics = Arrhenius(A=(0.000515,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs3
""",
@@ -20997,7 +20997,7 @@
kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(84.6005,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cd
""",
@@ -21010,7 +21010,7 @@
kinetics = Arrhenius(A=(0.000648,'cm^3/(mol*s)'), n=4.34, Ea=(72.7179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCs
""",
@@ -21023,7 +21023,7 @@
kinetics = Arrhenius(A=(6.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCs2
""",
@@ -21036,7 +21036,7 @@
kinetics = Arrhenius(A=(0.00026,'cm^3/(mol*s)'), n=4.34, Ea=(110.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCd
""",
@@ -21049,7 +21049,7 @@
kinetics = Arrhenius(A=(7.8e-06,'cm^3/(mol*s)'), n=4.34, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCdCs
""",
@@ -21062,7 +21062,7 @@
kinetics = Arrhenius(A=(0.00491,'cm^3/(mol*s)'), n=4.34, Ea=(79.5797,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Ct
""",
@@ -21075,7 +21075,7 @@
kinetics = Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.34, Ea=(66.7348,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCs
""",
@@ -21088,7 +21088,7 @@
kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(64.601,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCs2
""",
@@ -21101,7 +21101,7 @@
kinetics = Arrhenius(A=(0.00299,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCt
""",
@@ -21114,7 +21114,7 @@
kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(73.7723,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cb
""",
@@ -21127,7 +21127,7 @@
kinetics = Arrhenius(A=(0.000409,'cm^3/(mol*s)'), n=4.34, Ea=(62.8269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbCs
""",
@@ -21140,7 +21140,7 @@
kinetics = Arrhenius(A=(1.35e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCs2
""",
@@ -21153,7 +21153,7 @@
kinetics = Arrhenius(A=(0.0113,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;Cd_pri_rad
""",
@@ -21166,7 +21166,7 @@
kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeC
""",
@@ -21179,7 +21179,7 @@
kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Cd
""",
@@ -21192,7 +21192,7 @@
kinetics = Arrhenius(A=(0.0143,'cm^3/(mol*s)'), n=4.34, Ea=(-27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;Cb_rad
""",
@@ -21205,7 +21205,7 @@
kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Ct
""",
@@ -21218,7 +21218,7 @@
kinetics = Arrhenius(A=(0.00252,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/S
""",
@@ -21231,7 +21231,7 @@
kinetics = Arrhenius(A=(0.00473,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CsS
""",
@@ -21244,7 +21244,7 @@
kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs2S
""",
@@ -21257,7 +21257,7 @@
kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(30.8361,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/CS
""",
@@ -21270,7 +21270,7 @@
kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSCs
""",
@@ -21283,7 +21283,7 @@
kinetics = Arrhenius(A=(0.000338,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCs2
""",
@@ -21296,7 +21296,7 @@
kinetics = Arrhenius(A=(0.000825,'cm^3/(mol*s)'), n=4.34, Ea=(-51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeS
""",
@@ -21309,7 +21309,7 @@
kinetics = Arrhenius(A=(0.045,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/CS
""",
@@ -21322,7 +21322,7 @@
kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(89.4121,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdS
""",
@@ -21335,7 +21335,7 @@
kinetics = Arrhenius(A=(0.000194,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCsS
""",
@@ -21348,7 +21348,7 @@
kinetics = Arrhenius(A=(0.00985,'cm^3/(mol*s)'), n=4.34, Ea=(137.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSS
""",
@@ -21361,7 +21361,7 @@
kinetics = Arrhenius(A=(0.00175,'cm^3/(mol*s)'), n=4.34, Ea=(136.147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCsS
""",
@@ -21374,7 +21374,7 @@
kinetics = Arrhenius(A=(0.00703,'cm^3/(mol*s)'), n=4.34, Ea=(72.9271,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtS
""",
@@ -21387,7 +21387,7 @@
kinetics = Arrhenius(A=(0.00177,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;Cd_Cdd_rad/H
""",
@@ -21400,7 +21400,7 @@
kinetics = Arrhenius(A=(0.00185,'cm^3/(mol*s)'), n=4.34, Ea=(68.3247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCsS
""",
@@ -21413,7 +21413,7 @@
kinetics = Arrhenius(A=(0.000538,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbS
""",
@@ -21426,7 +21426,7 @@
kinetics = Arrhenius(A=(0.00013,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCsS
""",
@@ -21439,7 +21439,7 @@
kinetics = Arrhenius(A=(0.0388,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;CS_pri_rad
""",
@@ -21452,7 +21452,7 @@
kinetics = Arrhenius(A=(0.0166,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cs
""",
@@ -21465,7 +21465,7 @@
kinetics = Arrhenius(A=(0.0279,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;CS_rad/S
""",
@@ -21478,7 +21478,7 @@
kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cd
""",
@@ -21491,7 +21491,7 @@
kinetics = Arrhenius(A=(0.0454,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Ct
""",
@@ -21504,7 +21504,7 @@
kinetics = Arrhenius(A=(0.2214,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;H_rad
""",
@@ -21517,7 +21517,7 @@
kinetics = Arrhenius(A=(0.00525,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_methyl
""",
@@ -21530,7 +21530,7 @@
kinetics = Arrhenius(A=(0.000738,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cs
""",
@@ -21543,7 +21543,7 @@
kinetics = Arrhenius(A=(0.000855,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/NonDeC
""",
@@ -21556,7 +21556,7 @@
kinetics = Arrhenius(A=(0.000861,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs3
""",
@@ -21569,7 +21569,7 @@
kinetics = Arrhenius(A=(0.00738,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cd
""",
@@ -21582,7 +21582,7 @@
kinetics = Arrhenius(A=(0.002283,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCs
""",
@@ -21595,7 +21595,7 @@
kinetics = Arrhenius(A=(0.000357,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCs2
""",
@@ -21608,7 +21608,7 @@
kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCd
""",
@@ -21621,7 +21621,7 @@
kinetics = Arrhenius(A=(0.0001293,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCdCs
""",
@@ -21634,7 +21634,7 @@
kinetics = Arrhenius(A=(0.001881,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Ct
""",
@@ -21647,7 +21647,7 @@
kinetics = Arrhenius(A=(0.000618,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCs
""",
@@ -21660,7 +21660,7 @@
kinetics = Arrhenius(A=(0.0002331,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCs2
""",
@@ -21673,7 +21673,7 @@
kinetics = Arrhenius(A=(0.000876,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCt
""",
@@ -21686,7 +21686,7 @@
kinetics = Arrhenius(A=(3.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCtCs
""",
@@ -21699,7 +21699,7 @@
kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbCs
""",
@@ -21712,7 +21712,7 @@
kinetics = Arrhenius(A=(7.08e-05,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCs2
""",
@@ -21725,7 +21725,7 @@
kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;Cd_pri_rad
""",
@@ -21738,7 +21738,7 @@
kinetics = Arrhenius(A=(0.00321,'cm^3/(mol*s)'), n=4.34, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeC
""",
@@ -21751,7 +21751,7 @@
kinetics = Arrhenius(A=(0.00261,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Cd
""",
@@ -21764,7 +21764,7 @@
kinetics = Arrhenius(A=(0.0072,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;Cb_rad
""",
@@ -21777,7 +21777,7 @@
kinetics = Arrhenius(A=(0.000612,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Ct
""",
@@ -21790,7 +21790,7 @@
kinetics = Arrhenius(A=(0.001659,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/S
""",
@@ -21803,7 +21803,7 @@
kinetics = Arrhenius(A=(0.00465,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CsS
""",
@@ -21816,7 +21816,7 @@
kinetics = Arrhenius(A=(0.0027,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs2S
""",
@@ -21829,7 +21829,7 @@
kinetics = Arrhenius(A=(0.002649,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/CS
""",
@@ -21842,7 +21842,7 @@
kinetics = Arrhenius(A=(0.00411,'cm^3/(mol*s)'), n=4.34, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSCs
""",
@@ -21855,7 +21855,7 @@
kinetics = Arrhenius(A=(0.001899,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCs2
""",
@@ -21868,7 +21868,7 @@
kinetics = Arrhenius(A=(0.002082,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeS
""",
@@ -21881,7 +21881,7 @@
kinetics = Arrhenius(A=(0.02259,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/CS
""",
@@ -21894,7 +21894,7 @@
kinetics = Arrhenius(A=(0.00696,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdS
""",
@@ -21907,7 +21907,7 @@
kinetics = Arrhenius(A=(0.000894,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCsS
""",
@@ -21920,7 +21920,7 @@
kinetics = Arrhenius(A=(0.0327,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSS
""",
@@ -21933,7 +21933,7 @@
kinetics = Arrhenius(A=(0.00864,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCsS
""",
@@ -21946,7 +21946,7 @@
kinetics = Arrhenius(A=(0.00354,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtS
""",
@@ -21959,7 +21959,7 @@
kinetics = Arrhenius(A=(0.001389,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCsS
""",
@@ -21972,7 +21972,7 @@
kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;Cd_Cdd_rad/H
""",
@@ -21985,7 +21985,7 @@
kinetics = Arrhenius(A=(0.001668,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbS
""",
@@ -21998,7 +21998,7 @@
kinetics = Arrhenius(A=(0.000603,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCsS
""",
@@ -22011,7 +22011,7 @@
kinetics = Arrhenius(A=(0.01947,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;CS_pri_rad
""",
@@ -22024,7 +22024,7 @@
kinetics = Arrhenius(A=(0.01242,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cs
""",
@@ -22037,7 +22037,7 @@
kinetics = Arrhenius(A=(0.01836,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;CS_rad/S
""",
@@ -22050,7 +22050,7 @@
kinetics = Arrhenius(A=(0.00816,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cd
""",
@@ -22063,7 +22063,7 @@
kinetics = Arrhenius(A=(0.02283,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Ct
""",
@@ -22076,7 +22076,7 @@
kinetics = Arrhenius(A=(0.218,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;H_rad
""",
@@ -22089,7 +22089,7 @@
kinetics = Arrhenius(A=(0.00516,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_methyl
""",
@@ -22102,7 +22102,7 @@
kinetics = Arrhenius(A=(0.000594,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cs
""",
@@ -22115,7 +22115,7 @@
kinetics = Arrhenius(A=(0.000562,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/NonDeC
""",
@@ -22128,7 +22128,7 @@
kinetics = Arrhenius(A=(0.00046,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs3
""",
@@ -22141,7 +22141,7 @@
kinetics = Arrhenius(A=(0.00596,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cd
""",
@@ -22154,7 +22154,7 @@
kinetics = Arrhenius(A=(0.001506,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCs
""",
@@ -22167,7 +22167,7 @@
kinetics = Arrhenius(A=(0.0001916,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCs2
""",
@@ -22180,7 +22180,7 @@
kinetics = Arrhenius(A=(0.001908,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCd
""",
@@ -22193,7 +22193,7 @@
kinetics = Arrhenius(A=(6.98e-05,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCdCs
""",
@@ -22206,7 +22206,7 @@
kinetics = Arrhenius(A=(0.001518,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Ct
""",
@@ -22219,7 +22219,7 @@
kinetics = Arrhenius(A=(0.000408,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCs
""",
@@ -22232,7 +22232,7 @@
kinetics = Arrhenius(A=(0.0001256,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCs2
""",
@@ -22245,7 +22245,7 @@
kinetics = Arrhenius(A=(0.00058,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCt
""",
@@ -22258,7 +22258,7 @@
kinetics = Arrhenius(A=(1.91e-05,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCtCs
""",
@@ -22271,7 +22271,7 @@
kinetics = Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cb
""",
@@ -22284,7 +22284,7 @@
kinetics = Arrhenius(A=(3.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCs2
""",
@@ -22297,7 +22297,7 @@
kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;Cd_pri_rad
""",
@@ -22310,7 +22310,7 @@
kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeC
""",
@@ -22323,7 +22323,7 @@
kinetics = Arrhenius(A=(0.00256,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Cd
""",
@@ -22336,7 +22336,7 @@
kinetics = Arrhenius(A=(0.00708,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;Cb_rad
""",
@@ -22349,7 +22349,7 @@
kinetics = Arrhenius(A=(0.000604,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Ct
""",
@@ -22362,7 +22362,7 @@
kinetics = Arrhenius(A=(0.001574,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/S
""",
@@ -22375,7 +22375,7 @@
kinetics = Arrhenius(A=(0.0036,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CsS
""",
@@ -22388,7 +22388,7 @@
kinetics = Arrhenius(A=(0.001708,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs2S
""",
@@ -22401,7 +22401,7 @@
kinetics = Arrhenius(A=(0.001782,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/CS
""",
@@ -22414,7 +22414,7 @@
kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSCs
""",
@@ -22427,7 +22427,7 @@
kinetics = Arrhenius(A=(0.000852,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCs2
""",
@@ -22440,7 +22440,7 @@
kinetics = Arrhenius(A=(0.0014,'cm^3/(mol*s)'), n=4.34, Ea=(-24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeS
""",
@@ -22453,7 +22453,7 @@
kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/CS
""",
@@ -22466,7 +22466,7 @@
kinetics = Arrhenius(A=(0.00542,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdS
""",
@@ -22479,7 +22479,7 @@
kinetics = Arrhenius(A=(0.000568,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCsS
""",
@@ -22492,7 +22492,7 @@
kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSS
""",
@@ -22505,7 +22505,7 @@
kinetics = Arrhenius(A=(0.00458,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCsS
""",
@@ -22518,7 +22518,7 @@
kinetics = Arrhenius(A=(0.00274,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtS
""",
@@ -22531,7 +22531,7 @@
kinetics = Arrhenius(A=(0.000884,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCsS
""",
@@ -22544,7 +22544,7 @@
kinetics = Arrhenius(A=(0.001298,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbS
""",
@@ -22557,7 +22557,7 @@
kinetics = Arrhenius(A=(0.00336,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;Cd_Cdd_rad/H
""",
@@ -22570,7 +22570,7 @@
kinetics = Arrhenius(A=(0.000382,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCsS
""",
@@ -22583,7 +22583,7 @@
kinetics = Arrhenius(A=(0.01918,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;CS_pri_rad
""",
@@ -22596,7 +22596,7 @@
kinetics = Arrhenius(A=(0.01,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cs
""",
@@ -22609,7 +22609,7 @@
kinetics = Arrhenius(A=(0.01742,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/S
""",
@@ -22622,7 +22622,7 @@
kinetics = Arrhenius(A=(0.00804,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cd
""",
@@ -22635,7 +22635,7 @@
kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Ct
""",
@@ -22648,7 +22648,7 @@
kinetics = Arrhenius(A=(0.0948,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;H_rad
""",
@@ -22661,7 +22661,7 @@
kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_methyl
""",
@@ -22674,7 +22674,7 @@
kinetics = Arrhenius(A=(0.000211,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cs
""",
@@ -22687,7 +22687,7 @@
kinetics = Arrhenius(A=(0.000163,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/NonDeC
""",
@@ -22700,7 +22700,7 @@
kinetics = Arrhenius(A=(0.000109,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs3
""",
@@ -22713,7 +22713,7 @@
kinetics = Arrhenius(A=(0.00212,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cd
""",
@@ -22726,7 +22726,7 @@
kinetics = Arrhenius(A=(0.000439,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCs
""",
@@ -22739,7 +22739,7 @@
kinetics = Arrhenius(A=(4.56e-05,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCs2
""",
@@ -22752,7 +22752,7 @@
kinetics = Arrhenius(A=(0.000559,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCd
""",
@@ -22765,7 +22765,7 @@
kinetics = Arrhenius(A=(1.67e-05,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCdCs
""",
@@ -22778,7 +22778,7 @@
kinetics = Arrhenius(A=(0.000542,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Ct
""",
@@ -22791,7 +22791,7 @@
kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCs
""",
@@ -22804,7 +22804,7 @@
kinetics = Arrhenius(A=(2.99e-05,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCs2
""",
@@ -22817,7 +22817,7 @@
kinetics = Arrhenius(A=(0.00017,'cm^3/(mol*s)'), n=4.34, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCt
""",
@@ -22830,7 +22830,7 @@
kinetics = Arrhenius(A=(4.57e-06,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCtCs
""",
@@ -22843,7 +22843,7 @@
kinetics = Arrhenius(A=(0.000985,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cb
""",
@@ -22856,7 +22856,7 @@
kinetics = Arrhenius(A=(0.000277,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbCs
""",
@@ -22869,7 +22869,7 @@
kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_pri_rad
""",
@@ -22882,7 +22882,7 @@
kinetics = Arrhenius(A=(0.000914,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeC
""",
@@ -22895,7 +22895,7 @@
kinetics = Arrhenius(A=(0.00112,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Cd
""",
@@ -22908,7 +22908,7 @@
kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;Cb_rad
""",
@@ -22921,7 +22921,7 @@
kinetics = Arrhenius(A=(0.0012,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_Cdd_rad/H
""",
@@ -22934,7 +22934,7 @@
kinetics = Arrhenius(A=(0.00066,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/S
""",
@@ -22947,7 +22947,7 @@
kinetics = Arrhenius(A=(0.00124,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CsS
""",
@@ -22960,7 +22960,7 @@
kinetics = Arrhenius(A=(0.000478,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs2S
""",
@@ -22973,7 +22973,7 @@
kinetics = Arrhenius(A=(0.00053,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/CS
""",
@@ -22986,7 +22986,7 @@
kinetics = Arrhenius(A=(0.000551,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSCs
""",
@@ -22999,7 +22999,7 @@
kinetics = Arrhenius(A=(0.000169,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCs2
""",
@@ -23012,7 +23012,7 @@
kinetics = Arrhenius(A=(0.000417,'cm^3/(mol*s)'), n=4.34, Ea=(-35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeS
""",
@@ -23025,7 +23025,7 @@
kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/CS
""",
@@ -23038,7 +23038,7 @@
kinetics = Arrhenius(A=(0.00186,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdS
""",
@@ -23051,7 +23051,7 @@
kinetics = Arrhenius(A=(0.00016,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCsS
""",
@@ -23064,7 +23064,7 @@
kinetics = Arrhenius(A=(0.00606,'cm^3/(mol*s)'), n=4.34, Ea=(72.969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSS
""",
@@ -23077,7 +23077,7 @@
kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(71.7138,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCsS
""",
@@ -23090,7 +23090,7 @@
kinetics = Arrhenius(A=(0.000946,'cm^3/(mol*s)'), n=4.34, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtS
""",
@@ -23103,7 +23103,7 @@
kinetics = Arrhenius(A=(0.000248,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCsS
""",
@@ -23116,7 +23116,7 @@
kinetics = Arrhenius(A=(0.000447,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbS
""",
@@ -23129,7 +23129,7 @@
kinetics = Arrhenius(A=(0.000108,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCsS
""",
@@ -23142,7 +23142,7 @@
kinetics = Arrhenius(A=(0.00835,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;CS_pri_rad
""",
@@ -23155,7 +23155,7 @@
kinetics = Arrhenius(A=(0.000263,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Ct
""",
@@ -23168,7 +23168,7 @@
kinetics = Arrhenius(A=(0.00355,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cs
""",
@@ -23181,7 +23181,7 @@
kinetics = Arrhenius(A=(0.00731,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/S
""",
@@ -23194,7 +23194,7 @@
kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cd
""",
@@ -23207,7 +23207,7 @@
kinetics = Arrhenius(A=(0.00978,'cm^3/(mol*s)'), n=4.34, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Ct
""",
@@ -23220,7 +23220,7 @@
kinetics = Arrhenius(A=(1.448,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;H_rad
""",
@@ -23233,7 +23233,7 @@
kinetics = Arrhenius(A=(0.03432,'cm^3/(mol*s)'), n=4.34, Ea=(86.6506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_methyl
""",
@@ -23246,7 +23246,7 @@
kinetics = Arrhenius(A=(0.00832,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/NonDeC
""",
@@ -23259,7 +23259,7 @@
kinetics = Arrhenius(A=(0.01016,'cm^3/(mol*s)'), n=4.34, Ea=(54.4757,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/Cs3
""",
@@ -23272,7 +23272,7 @@
kinetics = Arrhenius(A=(0.1856,'cm^3/(mol*s)'), n=4.34, Ea=(123.93,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cd
""",
@@ -23285,7 +23285,7 @@
kinetics = Arrhenius(A=(0.07,'cm^3/(mol*s)'), n=4.34, Ea=(112.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCs
""",
@@ -23298,7 +23298,7 @@
kinetics = Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(107.529,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/CdCs2
""",
@@ -23311,7 +23311,7 @@
kinetics = Arrhenius(A=(0.28,'cm^3/(mol*s)'), n=4.34, Ea=(150.247,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCd
""",
@@ -23324,7 +23324,7 @@
kinetics = Arrhenius(A=(0.01532,'cm^3/(mol*s)'), n=4.34, Ea=(142.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/CdCdCs
""",
@@ -23337,7 +23337,7 @@
kinetics = Arrhenius(A=(0.0472,'cm^3/(mol*s)'), n=4.34, Ea=(118.909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Ct
""",
@@ -23350,7 +23350,7 @@
kinetics = Arrhenius(A=(0.01904,'cm^3/(mol*s)'), n=4.34, Ea=(106.064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCs
""",
@@ -23363,7 +23363,7 @@
kinetics = Arrhenius(A=(0.00872,'cm^3/(mol*s)'), n=4.34, Ea=(103.931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/CtCs2
""",
@@ -23376,7 +23376,7 @@
kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(116.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCt
""",
@@ -23389,7 +23389,7 @@
kinetics = Arrhenius(A=(0.0042,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/CtCtCs
""",
@@ -23402,7 +23402,7 @@
kinetics = Arrhenius(A=(0.086,'cm^3/(mol*s)'), n=4.34, Ea=(113.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cb
""",
@@ -23415,7 +23415,7 @@
kinetics = Arrhenius(A=(0.0444,'cm^3/(mol*s)'), n=4.34, Ea=(102.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbCs
""",
@@ -23428,7 +23428,7 @@
kinetics = Arrhenius(A=(0.002652,'cm^3/(mol*s)'), n=4.34, Ea=(103.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/CbCs2
""",
@@ -23441,7 +23441,7 @@
kinetics = Arrhenius(A=(0.02548,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeC
""",
@@ -23454,7 +23454,7 @@
kinetics = Arrhenius(A=(0.01708,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;Cd_rad/Cd
""",
@@ -23467,7 +23467,7 @@
kinetics = Arrhenius(A=(0.0472,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;Cb_rad
""",
@@ -23480,7 +23480,7 @@
kinetics = Arrhenius(A=(0.1052,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;Cd_Cdd_rad/H
""",
@@ -23493,7 +23493,7 @@
kinetics = Arrhenius(A=(0.01372,'cm^3/(mol*s)'), n=4.34, Ea=(94.2655,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H2/S
""",
@@ -23506,7 +23506,7 @@
kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(82.383,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CsS
""",
@@ -23519,7 +23519,7 @@
kinetics = Arrhenius(A=(0.03316,'cm^3/(mol*s)'), n=4.34, Ea=(72.2995,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/Cs2S
""",
@@ -23532,7 +23532,7 @@
kinetics = Arrhenius(A=(0.112,'cm^3/(mol*s)'), n=4.34, Ea=(112.968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H2/CS
""",
@@ -23545,7 +23545,7 @@
kinetics = Arrhenius(A=(0.2128,'cm^3/(mol*s)'), n=4.34, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSCs
""",
@@ -23558,7 +23558,7 @@
kinetics = Arrhenius(A=(0.1196,'cm^3/(mol*s)'), n=4.34, Ea=(135.143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/CSCs2
""",
@@ -23571,7 +23571,7 @@
kinetics = Arrhenius(A=(0.088,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeS
""",
@@ -23584,7 +23584,7 @@
kinetics = Arrhenius(A=(0.148,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;Cd_rad/CS
""",
@@ -23597,7 +23597,7 @@
kinetics = Arrhenius(A=(0.2216,'cm^3/(mol*s)'), n=4.34, Ea=(128.742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdS
""",
@@ -23610,7 +23610,7 @@
kinetics = Arrhenius(A=(0.03476,'cm^3/(mol*s)'), n=4.34, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/CdCsS
""",
@@ -23623,7 +23623,7 @@
kinetics = Arrhenius(A=(1.744,'cm^3/(mol*s)'), n=4.34, Ea=(176.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSS
""",
@@ -23636,7 +23636,7 @@
kinetics = Arrhenius(A=(0.564,'cm^3/(mol*s)'), n=4.34, Ea=(175.477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/CSCsS
""",
@@ -23649,7 +23649,7 @@
kinetics = Arrhenius(A=(0.1124,'cm^3/(mol*s)'), n=4.34, Ea=(112.257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtS
""",
@@ -23662,7 +23662,7 @@
kinetics = Arrhenius(A=(0.054,'cm^3/(mol*s)'), n=4.34, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/CtCsS
""",
@@ -23675,7 +23675,7 @@
kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(116.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbS
""",
@@ -23688,7 +23688,7 @@
kinetics = Arrhenius(A=(0.0234,'cm^3/(mol*s)'), n=4.34, Ea=(105.353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;C_rad/CbCsS
""",
@@ -23701,7 +23701,7 @@
kinetics = Arrhenius(A=(0.1276,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;CS_pri_rad
""",
@@ -23714,7 +23714,7 @@
kinetics = Arrhenius(A=(0.0992,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;CS_rad/Cs
""",
@@ -23727,7 +23727,7 @@
kinetics = Arrhenius(A=(0.004,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;Cd_rad/Ct
""",
@@ -23740,7 +23740,7 @@
kinetics = Arrhenius(A=(0.152,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;CS_rad/S
""",
@@ -23753,7 +23753,7 @@
kinetics = Arrhenius(A=(0.0532,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;CS_rad/Cd
""",
@@ -23766,7 +23766,7 @@
kinetics = Arrhenius(A=(0.1492,'cm^3/(mol*s)'), n=4.34, Ea=(99.9976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_pri;CS_rad/Ct
""",
@@ -23779,7 +23779,7 @@
kinetics = Arrhenius(A=(0.0406,'cm^3/(mol*s)'), n=4.34, Ea=(124.474,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cd
""",
@@ -23792,7 +23792,7 @@
kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(112.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCs
""",
@@ -23805,7 +23805,7 @@
kinetics = Arrhenius(A=(0.00195,'cm^3/(mol*s)'), n=4.34, Ea=(108.073,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCs2
""",
@@ -23818,7 +23818,7 @@
kinetics = Arrhenius(A=(0.0503,'cm^3/(mol*s)'), n=4.34, Ea=(150.791,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCd
""",
@@ -23831,7 +23831,7 @@
kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCdCs
""",
@@ -23844,7 +23844,7 @@
kinetics = Arrhenius(A=(0.0104,'cm^3/(mol*s)'), n=4.34, Ea=(119.453,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Ct
""",
@@ -23857,7 +23857,7 @@
kinetics = Arrhenius(A=(0.0034,'cm^3/(mol*s)'), n=4.34, Ea=(106.608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCs
""",
@@ -23870,7 +23870,7 @@
kinetics = Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(104.474,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCs2
""",
@@ -23883,7 +23883,7 @@
kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCt
""",
@@ -23896,7 +23896,7 @@
kinetics = Arrhenius(A=(0.000613,'cm^3/(mol*s)'), n=4.34, Ea=(101.253,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCtCs
""",
@@ -23909,7 +23909,7 @@
kinetics = Arrhenius(A=(0.0189,'cm^3/(mol*s)'), n=4.34, Ea=(113.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cb
""",
@@ -23922,7 +23922,7 @@
kinetics = Arrhenius(A=(0.00792,'cm^3/(mol*s)'), n=4.34, Ea=(102.7,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbCs
""",
@@ -23935,7 +23935,7 @@
kinetics = Arrhenius(A=(0.000387,'cm^3/(mol*s)'), n=4.34, Ea=(104.307,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCs2
""",
@@ -23948,7 +23948,7 @@
kinetics = Arrhenius(A=(0.00455,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Cd
""",
@@ -23961,7 +23961,7 @@
kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;Cb_rad
""",
@@ -23974,7 +23974,7 @@
kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Ct
""",
@@ -23987,7 +23987,7 @@
kinetics = Arrhenius(A=(0.00353,'cm^3/(mol*s)'), n=4.34, Ea=(94.8094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/S
""",
@@ -24000,7 +24000,7 @@
kinetics = Arrhenius(A=(0.00985,'cm^3/(mol*s)'), n=4.34, Ea=(82.9269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CsS
""",
@@ -24013,7 +24013,7 @@
kinetics = Arrhenius(A=(0.00569,'cm^3/(mol*s)'), n=4.34, Ea=(72.8434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs2S
""",
@@ -24026,7 +24026,7 @@
kinetics = Arrhenius(A=(0.0205,'cm^3/(mol*s)'), n=4.34, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/CS
""",
@@ -24039,7 +24039,7 @@
kinetics = Arrhenius(A=(0.0317,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSCs
""",
@@ -24052,7 +24052,7 @@
kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.34, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCs2
""",
@@ -24065,7 +24065,7 @@
kinetics = Arrhenius(A=(0.0161,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/NonDeS
""",
@@ -24078,7 +24078,7 @@
kinetics = Arrhenius(A=(0.0394,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/CS
""",
@@ -24091,7 +24091,7 @@
kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdS
""",
@@ -24104,7 +24104,7 @@
kinetics = Arrhenius(A=(0.00599,'cm^3/(mol*s)'), n=4.34, Ea=(124.809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCsS
""",
@@ -24117,7 +24117,7 @@
kinetics = Arrhenius(A=(0.307,'cm^3/(mol*s)'), n=4.34, Ea=(177.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSS
""",
@@ -24130,7 +24130,7 @@
kinetics = Arrhenius(A=(0.0811,'cm^3/(mol*s)'), n=4.34, Ea=(176.021,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCsS
""",
@@ -24143,7 +24143,7 @@
kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(112.801,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtS
""",
@@ -24156,7 +24156,7 @@
kinetics = Arrhenius(A=(0.00931,'cm^3/(mol*s)'), n=4.34, Ea=(108.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCsS
""",
@@ -24169,7 +24169,7 @@
kinetics = Arrhenius(A=(0.0112,'cm^3/(mol*s)'), n=4.34, Ea=(116.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbS
""",
@@ -24182,7 +24182,7 @@
kinetics = Arrhenius(A=(0.00403,'cm^3/(mol*s)'), n=4.34, Ea=(105.897,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCsS
""",
@@ -24195,7 +24195,7 @@
kinetics = Arrhenius(A=(0.034,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;CS_pri_rad
""",
@@ -24208,7 +24208,7 @@
kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cs
""",
@@ -24221,7 +24221,7 @@
kinetics = Arrhenius(A=(0.023,'cm^3/(mol*s)'), n=4.34, Ea=(93.4287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_Cdd_rad/H
""",
@@ -24234,7 +24234,7 @@
kinetics = Arrhenius(A=(0.0391,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/S
""",
@@ -24247,7 +24247,7 @@
kinetics = Arrhenius(A=(0.0142,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cd
""",
@@ -24260,7 +24260,7 @@
kinetics = Arrhenius(A=(0.0398,'cm^3/(mol*s)'), n=4.34, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Ct
""",
@@ -24273,7 +24273,7 @@
kinetics = Arrhenius(A=(0.73,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;H_rad
""",
@@ -24286,7 +24286,7 @@
kinetics = Arrhenius(A=(0.01728,'cm^3/(mol*s)'), n=4.34, Ea=(41.1287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_methyl
""",
@@ -24299,7 +24299,7 @@
kinetics = Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cs
""",
@@ -24312,7 +24312,7 @@
kinetics = Arrhenius(A=(0.00418,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/NonDeC
""",
@@ -24325,7 +24325,7 @@
kinetics = Arrhenius(A=(0.00514,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs3
""",
@@ -24338,7 +24338,7 @@
kinetics = Arrhenius(A=(0.0936,'cm^3/(mol*s)'), n=4.34, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cd
""",
@@ -24351,7 +24351,7 @@
kinetics = Arrhenius(A=(0.0354,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCs
""",
@@ -24364,7 +24364,7 @@
kinetics = Arrhenius(A=(0.00672,'cm^3/(mol*s)'), n=4.34, Ea=(97.4872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCs2
""",
@@ -24377,7 +24377,7 @@
kinetics = Arrhenius(A=(0.1412,'cm^3/(mol*s)'), n=4.34, Ea=(130.122,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCd
""",
@@ -24390,7 +24390,7 @@
kinetics = Arrhenius(A=(0.00772,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCdCs
""",
@@ -24403,7 +24403,7 @@
kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(73.3874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Ct
""",
@@ -24416,7 +24416,7 @@
kinetics = Arrhenius(A=(0.0096,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCs
""",
@@ -24429,7 +24429,7 @@
kinetics = Arrhenius(A=(0.0044,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCs2
""",
@@ -24442,7 +24442,7 @@
kinetics = Arrhenius(A=(0.0428,'cm^3/(mol*s)'), n=4.34, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCt
""",
@@ -24455,7 +24455,7 @@
kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(110.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCtCs
""",
@@ -24468,7 +24468,7 @@
kinetics = Arrhenius(A=(0.0434,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cb
""",
@@ -24481,7 +24481,7 @@
kinetics = Arrhenius(A=(0.0224,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbCs
""",
@@ -24494,7 +24494,7 @@
kinetics = Arrhenius(A=(0.001336,'cm^3/(mol*s)'), n=4.34, Ea=(81.1696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCs2
""",
@@ -24507,7 +24507,7 @@
kinetics = Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;Cd_pri_rad
""",
@@ -24520,7 +24520,7 @@
kinetics = Arrhenius(A=(0.01284,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeC
""",
@@ -24533,7 +24533,7 @@
kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;Cb_rad
""",
@@ -24546,7 +24546,7 @@
kinetics = Arrhenius(A=(0.00202,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/Ct
""",
@@ -24559,7 +24559,7 @@
kinetics = Arrhenius(A=(0.00692,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/S
""",
@@ -24572,7 +24572,7 @@
kinetics = Arrhenius(A=(0.0236,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CsS
""",
@@ -24585,7 +24585,7 @@
kinetics = Arrhenius(A=(0.01672,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs2S
""",
@@ -24598,7 +24598,7 @@
kinetics = Arrhenius(A=(0.0566,'cm^3/(mol*s)'), n=4.34, Ea=(102.508,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/CS
""",
@@ -24611,7 +24611,7 @@
kinetics = Arrhenius(A=(0.1072,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSCs
""",
@@ -24624,7 +24624,7 @@
kinetics = Arrhenius(A=(0.0602,'cm^3/(mol*s)'), n=4.34, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCs2
""",
@@ -24637,7 +24637,7 @@
kinetics = Arrhenius(A=(0.0444,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeS
""",
@@ -24650,7 +24650,7 @@
kinetics = Arrhenius(A=(0.0744,'cm^3/(mol*s)'), n=4.34, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/CS
""",
@@ -24663,7 +24663,7 @@
kinetics = Arrhenius(A=(0.1118,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdS
""",
@@ -24676,7 +24676,7 @@
kinetics = Arrhenius(A=(0.01752,'cm^3/(mol*s)'), n=4.34, Ea=(102.926,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCsS
""",
@@ -24689,7 +24689,7 @@
kinetics = Arrhenius(A=(0.88,'cm^3/(mol*s)'), n=4.34, Ea=(143.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSS
""",
@@ -24702,7 +24702,7 @@
kinetics = Arrhenius(A=(0.284,'cm^3/(mol*s)'), n=4.34, Ea=(148.532,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCsS
""",
@@ -24715,7 +24715,7 @@
kinetics = Arrhenius(A=(0.0568,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtS
""",
@@ -24728,7 +24728,7 @@
kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCsS
""",
@@ -24741,7 +24741,7 @@
kinetics = Arrhenius(A=(0.0268,'cm^3/(mol*s)'), n=4.34, Ea=(93.7216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbS
""",
@@ -24754,7 +24754,7 @@
kinetics = Arrhenius(A=(0.01178,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCsS
""",
@@ -24767,7 +24767,7 @@
kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;CS_pri_rad
""",
@@ -24780,7 +24780,7 @@
kinetics = Arrhenius(A=(0.05,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cs
""",
@@ -24793,7 +24793,7 @@
kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/S
""",
@@ -24806,7 +24806,7 @@
kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;Cd_Cdd_rad/H
""",
@@ -24819,7 +24819,7 @@
kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cd
""",
@@ -24832,7 +24832,7 @@
kinetics = Arrhenius(A=(0.0752,'cm^3/(mol*s)'), n=4.34, Ea=(89.5376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Ct
""",
@@ -24845,7 +24845,7 @@
kinetics = Arrhenius(A=(0.063,'cm^3/(mol*s)'), n=4.34, Ea=(102.006,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_methyl
""",
@@ -24858,7 +24858,7 @@
kinetics = Arrhenius(A=(0.01524,'cm^3/(mol*s)'), n=4.34, Ea=(74.3497,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/NonDeC
""",
@@ -24871,7 +24871,7 @@
kinetics = Arrhenius(A=(0.01866,'cm^3/(mol*s)'), n=4.34, Ea=(69.831,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/Cs3
""",
@@ -24884,7 +24884,7 @@
kinetics = Arrhenius(A=(0.3408,'cm^3/(mol*s)'), n=4.34, Ea=(139.285,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cd
""",
@@ -24897,7 +24897,7 @@
kinetics = Arrhenius(A=(0.129,'cm^3/(mol*s)'), n=4.34, Ea=(127.403,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCs
""",
@@ -24910,7 +24910,7 @@
kinetics = Arrhenius(A=(0.02442,'cm^3/(mol*s)'), n=4.34, Ea=(122.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/CdCs2
""",
@@ -24923,7 +24923,7 @@
kinetics = Arrhenius(A=(0.5142,'cm^3/(mol*s)'), n=4.34, Ea=(165.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCd
""",
@@ -24936,7 +24936,7 @@
kinetics = Arrhenius(A=(0.02808,'cm^3/(mol*s)'), n=4.34, Ea=(150.206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/CdCdCs
""",
@@ -24949,7 +24949,7 @@
kinetics = Arrhenius(A=(0.087,'cm^3/(mol*s)'), n=4.34, Ea=(134.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H2/Ct
""",
@@ -24962,7 +24962,7 @@
kinetics = Arrhenius(A=(0.03492,'cm^3/(mol*s)'), n=4.34, Ea=(121.42,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCs
""",
@@ -24975,7 +24975,7 @@
kinetics = Arrhenius(A=(0.01602,'cm^3/(mol*s)'), n=4.34, Ea=(119.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/CtCs2
""",
@@ -24988,7 +24988,7 @@
kinetics = Arrhenius(A=(0.156,'cm^3/(mol*s)'), n=4.34, Ea=(124.265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCt
""",
@@ -25001,7 +25001,7 @@
kinetics = Arrhenius(A=(0.00768,'cm^3/(mol*s)'), n=4.34, Ea=(128.867,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/CtCtCs
""",
@@ -25014,7 +25014,7 @@
kinetics = Arrhenius(A=(0.1578,'cm^3/(mol*s)'), n=4.34, Ea=(128.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cb
""",
@@ -25027,7 +25027,7 @@
kinetics = Arrhenius(A=(0.081,'cm^3/(mol*s)'), n=4.34, Ea=(117.512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CbCs
""",
@@ -25040,7 +25040,7 @@
kinetics = Arrhenius(A=(0.004866,'cm^3/(mol*s)'), n=4.34, Ea=(119.118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/CbCs2
""",
@@ -25053,7 +25053,7 @@
kinetics = Arrhenius(A=(0.0678,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;Cd_pri_rad
""",
@@ -25066,7 +25066,7 @@
kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeC
""",
@@ -25079,7 +25079,7 @@
kinetics = Arrhenius(A=(0.03132,'cm^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;Cd_rad/Cd
""",
@@ -25092,7 +25092,7 @@
kinetics = Arrhenius(A=(0.1926,'cm^3/(mol*s)'), n=4.34, Ea=(108.24,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;Cd_Cdd_rad/H
""",
@@ -25105,7 +25105,7 @@
kinetics = Arrhenius(A=(0.02514,'cm^3/(mol*s)'), n=4.34, Ea=(109.621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H2/S
""",
@@ -25118,7 +25118,7 @@
kinetics = Arrhenius(A=(0.0858,'cm^3/(mol*s)'), n=4.34, Ea=(97.7382,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CsS
""",
@@ -25131,7 +25131,7 @@
kinetics = Arrhenius(A=(0.0606,'cm^3/(mol*s)'), n=4.34, Ea=(87.6548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/Cs2S
""",
@@ -25144,7 +25144,7 @@
kinetics = Arrhenius(A=(0.2058,'cm^3/(mol*s)'), n=4.34, Ea=(120.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H2/CS
""",
@@ -25157,7 +25157,7 @@
kinetics = Arrhenius(A=(0.3906,'cm^3/(mol*s)'), n=4.34, Ea=(133.051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CSCs
""",
@@ -25170,7 +25170,7 @@
kinetics = Arrhenius(A=(0.2196,'cm^3/(mol*s)'), n=4.34, Ea=(143.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/CSCs2
""",
@@ -25183,7 +25183,7 @@
kinetics = Arrhenius(A=(0.162,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeS
""",
@@ -25196,7 +25196,7 @@
kinetics = Arrhenius(A=(0.2712,'cm^3/(mol*s)'), n=4.34, Ea=(97.9056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;Cd_rad/CS
""",
@@ -25209,7 +25209,7 @@
kinetics = Arrhenius(A=(0.4068,'cm^3/(mol*s)'), n=4.34, Ea=(144.097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CdS
""",
@@ -25222,7 +25222,7 @@
kinetics = Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(139.62,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/CdCsS
""",
@@ -25235,7 +25235,7 @@
kinetics = Arrhenius(A=(3.204,'cm^3/(mol*s)'), n=4.34, Ea=(192.087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CSS
""",
@@ -25248,7 +25248,7 @@
kinetics = Arrhenius(A=(1.038,'cm^3/(mol*s)'), n=4.34, Ea=(190.832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/CSCsS
""",
@@ -25261,7 +25261,7 @@
kinetics = Arrhenius(A=(0.2064,'cm^3/(mol*s)'), n=4.34, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CtS
""",
@@ -25274,7 +25274,7 @@
kinetics = Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(123.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/CtCsS
""",
@@ -25287,7 +25287,7 @@
kinetics = Arrhenius(A=(0.0978,'cm^3/(mol*s)'), n=4.34, Ea=(131.587,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/H/CbS
""",
@@ -25300,7 +25300,7 @@
kinetics = Arrhenius(A=(0.0429,'cm^3/(mol*s)'), n=4.34, Ea=(120.708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;C_rad/CbCsS
""",
@@ -25313,7 +25313,7 @@
kinetics = Arrhenius(A=(0.234,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;CS_pri_rad
""",
@@ -25326,7 +25326,7 @@
kinetics = Arrhenius(A=(0.1818,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;CS_rad/Cs
""",
@@ -25339,7 +25339,7 @@
kinetics = Arrhenius(A=(0.2784,'cm^3/(mol*s)'), n=4.34, Ea=(91.6296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;CS_rad/S
""",
@@ -25352,7 +25352,7 @@
kinetics = Arrhenius(A=(0.0978,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;CS_rad/Cd
""",
@@ -25365,7 +25365,7 @@
kinetics = Arrhenius(A=(0.2742,'cm^3/(mol*s)'), n=4.34, Ea=(107.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;CS_rad/Ct
""",
@@ -25378,7 +25378,7 @@
kinetics = Arrhenius(A=(0.00738,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;Cd_rad/Ct
""",
@@ -25391,7 +25391,7 @@
kinetics = Arrhenius(A=(6.52,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;H_rad
""",
@@ -25404,7 +25404,7 @@
kinetics = Arrhenius(A=(0.00698,'cm^3/(mol*s)'), n=4.34, Ea=(79.6215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_methyl
""",
@@ -25417,7 +25417,7 @@
kinetics = Arrhenius(A=(0.0012,'cm^3/(mol*s)'), n=4.34, Ea=(62.9274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cs
""",
@@ -25430,7 +25430,7 @@
kinetics = Arrhenius(A=(0.00169,'cm^3/(mol*s)'), n=4.34, Ea=(51.9653,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/NonDeC
""",
@@ -25443,7 +25443,7 @@
kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(47.4466,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs3
""",
@@ -25456,7 +25456,7 @@
kinetics = Arrhenius(A=(0.0378,'cm^3/(mol*s)'), n=4.34, Ea=(116.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cd
""",
@@ -25469,7 +25469,7 @@
kinetics = Arrhenius(A=(0.0143,'cm^3/(mol*s)'), n=4.34, Ea=(105.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCs
""",
@@ -25482,7 +25482,7 @@
kinetics = Arrhenius(A=(0.00271,'cm^3/(mol*s)'), n=4.34, Ea=(100.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCs2
""",
@@ -25495,7 +25495,7 @@
kinetics = Arrhenius(A=(0.057,'cm^3/(mol*s)'), n=4.34, Ea=(143.218,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCd
""",
@@ -25508,7 +25508,7 @@
kinetics = Arrhenius(A=(0.00312,'cm^3/(mol*s)'), n=4.34, Ea=(122.173,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCdCs
""",
@@ -25521,7 +25521,7 @@
kinetics = Arrhenius(A=(0.00965,'cm^3/(mol*s)'), n=4.34, Ea=(111.88,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Ct
""",
@@ -25534,7 +25534,7 @@
kinetics = Arrhenius(A=(0.00388,'cm^3/(mol*s)'), n=4.34, Ea=(99.0353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCs
""",
@@ -25547,7 +25547,7 @@
kinetics = Arrhenius(A=(0.00178,'cm^3/(mol*s)'), n=4.34, Ea=(96.9014,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCs2
""",
@@ -25560,7 +25560,7 @@
kinetics = Arrhenius(A=(0.0173,'cm^3/(mol*s)'), n=4.34, Ea=(96.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCt
""",
@@ -25573,7 +25573,7 @@
kinetics = Arrhenius(A=(0.000851,'cm^3/(mol*s)'), n=4.34, Ea=(100.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCtCs
""",
@@ -25586,7 +25586,7 @@
kinetics = Arrhenius(A=(0.0175,'cm^3/(mol*s)'), n=4.34, Ea=(106.073,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cb
""",
@@ -25599,7 +25599,7 @@
kinetics = Arrhenius(A=(0.00901,'cm^3/(mol*s)'), n=4.34, Ea=(95.1274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbCs
""",
@@ -25612,7 +25612,7 @@
kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(96.7341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCs2
""",
@@ -25625,7 +25625,7 @@
kinetics = Arrhenius(A=(0.00753,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;Cd_pri_rad
""",
@@ -25638,7 +25638,7 @@
kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeC
""",
@@ -25651,7 +25651,7 @@
kinetics = Arrhenius(A=(0.00347,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/Cd
""",
@@ -25664,7 +25664,7 @@
kinetics = Arrhenius(A=(0.00958,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;Cb_rad
""",
@@ -25677,7 +25677,7 @@
kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=4.34, Ea=(85.8557,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;Cd_Cdd_rad/H
""",
@@ -25690,7 +25690,7 @@
kinetics = Arrhenius(A=(0.1548,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_methyl
""",
@@ -25703,7 +25703,7 @@
kinetics = Arrhenius(A=(0.00279,'cm^3/(mol*s)'), n=4.34, Ea=(87.2364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/S
""",
@@ -25716,7 +25716,7 @@
kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cs
""",
@@ -25729,7 +25729,7 @@
kinetics = Arrhenius(A=(0.00955,'cm^3/(mol*s)'), n=4.34, Ea=(75.3538,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CsS
""",
@@ -25742,7 +25742,7 @@
kinetics = Arrhenius(A=(0.02524,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/NonDeC
""",
@@ -25755,7 +25755,7 @@
kinetics = Arrhenius(A=(0.00675,'cm^3/(mol*s)'), n=4.34, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs2S
""",
@@ -25768,7 +25768,7 @@
kinetics = Arrhenius(A=(0.0254,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs3
""",
@@ -25781,7 +25781,7 @@
kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/CS
""",
@@ -25794,7 +25794,7 @@
kinetics = Arrhenius(A=(0.2176,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cd
""",
@@ -25807,7 +25807,7 @@
kinetics = Arrhenius(A=(0.0433,'cm^3/(mol*s)'), n=4.34, Ea=(105.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSCs
""",
@@ -25820,7 +25820,7 @@
kinetics = Arrhenius(A=(0.0676,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCs
""",
@@ -25833,7 +25833,7 @@
kinetics = Arrhenius(A=(0.0243,'cm^3/(mol*s)'), n=4.34, Ea=(115.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCs2
""",
@@ -25846,7 +25846,7 @@
kinetics = Arrhenius(A=(0.01052,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCs2
""",
@@ -25859,7 +25859,7 @@
kinetics = Arrhenius(A=(0.0179,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeS
""",
@@ -25872,7 +25872,7 @@
kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(86.1904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCd
""",
@@ -25885,7 +25885,7 @@
kinetics = Arrhenius(A=(0.0301,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/CS
""",
@@ -25898,7 +25898,7 @@
kinetics = Arrhenius(A=(0.003812,'cm^3/(mol*s)'), n=4.34, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCdCs
""",
@@ -25911,7 +25911,7 @@
kinetics = Arrhenius(A=(0.0452,'cm^3/(mol*s)'), n=4.34, Ea=(121.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdS
""",
@@ -25924,7 +25924,7 @@
kinetics = Arrhenius(A=(0.0556,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Ct
""",
@@ -25937,7 +25937,7 @@
kinetics = Arrhenius(A=(0.00708,'cm^3/(mol*s)'), n=4.34, Ea=(117.236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCsS
""",
@@ -25950,7 +25950,7 @@
kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCs
""",
@@ -25963,7 +25963,7 @@
kinetics = Arrhenius(A=(0.355,'cm^3/(mol*s)'), n=4.34, Ea=(169.703,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSS
""",
@@ -25976,7 +25976,7 @@
kinetics = Arrhenius(A=(0.00688,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCs2
""",
@@ -25989,7 +25989,7 @@
kinetics = Arrhenius(A=(0.115,'cm^3/(mol*s)'), n=4.34, Ea=(168.448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCsS
""",
@@ -26002,7 +26002,7 @@
kinetics = Arrhenius(A=(0.02584,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCt
""",
@@ -26015,7 +26015,7 @@
kinetics = Arrhenius(A=(0.0229,'cm^3/(mol*s)'), n=4.34, Ea=(105.228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtS
""",
@@ -26028,7 +26028,7 @@
kinetics = Arrhenius(A=(0.00104,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCtCs
""",
@@ -26041,7 +26041,7 @@
kinetics = Arrhenius(A=(0.011,'cm^3/(mol*s)'), n=4.34, Ea=(100.625,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCsS
""",
@@ -26054,7 +26054,7 @@
kinetics = Arrhenius(A=(0.1008,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cb
""",
@@ -26067,7 +26067,7 @@
kinetics = Arrhenius(A=(0.0108,'cm^3/(mol*s)'), n=4.34, Ea=(109.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbS
""",
@@ -26080,7 +26080,7 @@
kinetics = Arrhenius(A=(0.0424,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbCs
""",
@@ -26093,7 +26093,7 @@
kinetics = Arrhenius(A=(0.00476,'cm^3/(mol*s)'), n=4.34, Ea=(98.324,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCsS
""",
@@ -26106,7 +26106,7 @@
kinetics = Arrhenius(A=(0.002088,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCs2
""",
@@ -26119,7 +26119,7 @@
kinetics = Arrhenius(A=(0.0259,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;CS_pri_rad
""",
@@ -26132,7 +26132,7 @@
kinetics = Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_pri_rad
""",
@@ -26145,7 +26145,7 @@
kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cs
""",
@@ -26158,7 +26158,7 @@
kinetics = Arrhenius(A=(0.0944,'cm^3/(mol*s)'), n=4.34, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeC
""",
@@ -26171,7 +26171,7 @@
kinetics = Arrhenius(A=(0.0309,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/S
""",
@@ -26184,7 +26184,7 @@
kinetics = Arrhenius(A=(0.0772,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Cd
""",
@@ -26197,7 +26197,7 @@
kinetics = Arrhenius(A=(0.0109,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cd
""",
@@ -26210,7 +26210,7 @@
kinetics = Arrhenius(A=(0.2124,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;Cb_rad
""",
@@ -26223,7 +26223,7 @@
kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Ct
""",
@@ -26236,7 +26236,7 @@
kinetics = Arrhenius(A=(0.1668,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;H_rad
""",
@@ -26249,7 +26249,7 @@
kinetics = Arrhenius(A=(0.01808,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Ct
""",
@@ -26262,7 +26262,7 @@
kinetics = Arrhenius(A=(0.00396,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_methyl
""",
@@ -26275,7 +26275,7 @@
kinetics = Arrhenius(A=(0.0488,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/S
""",
@@ -26288,7 +26288,7 @@
kinetics = Arrhenius(A=(0.000654,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cs
""",
@@ -26301,7 +26301,7 @@
kinetics = Arrhenius(A=(0.1372,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CsS
""",
@@ -26314,7 +26314,7 @@
kinetics = Arrhenius(A=(0.000888,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/NonDeC
""",
@@ -26327,7 +26327,7 @@
kinetics = Arrhenius(A=(0.0796,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs2S
""",
@@ -26340,7 +26340,7 @@
kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/Cs3
""",
@@ -26353,7 +26353,7 @@
kinetics = Arrhenius(A=(0.078,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/CS
""",
@@ -26366,7 +26366,7 @@
kinetics = Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(65.6888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cd
""",
@@ -26379,7 +26379,7 @@
kinetics = Arrhenius(A=(0.1216,'cm^3/(mol*s)'), n=4.34, Ea=(72.3832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSCs
""",
@@ -26392,7 +26392,7 @@
kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(69.8728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCs
""",
@@ -26405,7 +26405,7 @@
kinetics = Arrhenius(A=(0.056,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCs2
""",
@@ -26418,7 +26418,7 @@
kinetics = Arrhenius(A=(0.001128,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/CdCs2
""",
@@ -26431,7 +26431,7 @@
kinetics = Arrhenius(A=(0.0616,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeS
""",
@@ -26444,7 +26444,7 @@
kinetics = Arrhenius(A=(0.02019,'cm^3/(mol*s)'), n=4.34, Ea=(95.8136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCd
""",
@@ -26457,7 +26457,7 @@
kinetics = Arrhenius(A=(0.668,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/CS
""",
@@ -26470,7 +26470,7 @@
kinetics = Arrhenius(A=(0.001065,'cm^3/(mol*s)'), n=4.34, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/CdCdCs
""",
@@ -26483,7 +26483,7 @@
kinetics = Arrhenius(A=(0.2056,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdS
""",
@@ -26496,7 +26496,7 @@
kinetics = Arrhenius(A=(0.00432,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Ct
""",
@@ -26509,7 +26509,7 @@
kinetics = Arrhenius(A=(0.0264,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCsS
""",
@@ -26522,7 +26522,7 @@
kinetics = Arrhenius(A=(0.001674,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCs
""",
@@ -26535,7 +26535,7 @@
kinetics = Arrhenius(A=(0.964,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSS
""",
@@ -26548,7 +26548,7 @@
kinetics = Arrhenius(A=(0.000741,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/CtCs2
""",
@@ -26561,7 +26561,7 @@
kinetics = Arrhenius(A=(0.2556,'cm^3/(mol*s)'), n=4.34, Ea=(94.5584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCsS
""",
@@ -26574,7 +26574,7 @@
kinetics = Arrhenius(A=(0.00612,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCt
""",
@@ -26587,7 +26587,7 @@
kinetics = Arrhenius(A=(0.1044,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtS
""",
@@ -26600,7 +26600,7 @@
kinetics = Arrhenius(A=(0.0002907,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/CtCtCs
""",
@@ -26613,7 +26613,7 @@
kinetics = Arrhenius(A=(0.0412,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCsS
""",
@@ -26626,7 +26626,7 @@
kinetics = Arrhenius(A=(0.00786,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cb
""",
@@ -26639,7 +26639,7 @@
kinetics = Arrhenius(A=(0.0492,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbS
""",
@@ -26652,7 +26652,7 @@
kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbCs
""",
@@ -26665,7 +26665,7 @@
kinetics = Arrhenius(A=(0.01776,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCsS
""",
@@ -26678,7 +26678,7 @@
kinetics = Arrhenius(A=(0.0002244,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/CbCs2
""",
@@ -26691,7 +26691,7 @@
kinetics = Arrhenius(A=(0.576,'cm^3/(mol*s)'), n=4.34, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;CS_pri_rad
""",
@@ -26704,7 +26704,7 @@
kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;Cd_pri_rad
""",
@@ -26717,7 +26717,7 @@
kinetics = Arrhenius(A=(0.3672,'cm^3/(mol*s)'), n=4.34, Ea=(46.8608,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cs
""",
@@ -26730,7 +26730,7 @@
kinetics = Arrhenius(A=(0.002832,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeC
""",
@@ -26743,7 +26743,7 @@
kinetics = Arrhenius(A=(0.544,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/S
""",
@@ -26756,7 +26756,7 @@
kinetics = Arrhenius(A=(0.001968,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;Cd_rad/Cd
""",
@@ -26769,7 +26769,7 @@
kinetics = Arrhenius(A=(0.2412,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cd
""",
@@ -26782,7 +26782,7 @@
kinetics = Arrhenius(A=(0.00543,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;Cb_rad
""",
@@ -26795,7 +26795,7 @@
kinetics = Arrhenius(A=(0.676,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Ct
""",
@@ -26808,7 +26808,7 @@
kinetics = Arrhenius(A=(0.00957,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;Cd_Cdd_rad/H
""",
@@ -26821,7 +26821,7 @@
kinetics = Arrhenius(A=(0.295,'cm^3/(mol*s)'), n=4.34, Ea=(18.1586,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/Ct;H_rad
""",
@@ -26834,7 +26834,7 @@
kinetics = Arrhenius(A=(0.001371,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CsS
""",
@@ -26847,7 +26847,7 @@
kinetics = Arrhenius(A=(0.000933,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/Cs2S
""",
@@ -26860,7 +26860,7 @@
kinetics = Arrhenius(A=(0.00309,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H2/CS
""",
@@ -26873,7 +26873,7 @@
kinetics = Arrhenius(A=(0.00564,'cm^3/(mol*s)'), n=4.34, Ea=(84.9352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSCs
""",
@@ -26886,7 +26886,7 @@
kinetics = Arrhenius(A=(0.00306,'cm^3/(mol*s)'), n=4.34, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/CSCs2
""",
@@ -26899,7 +26899,7 @@
kinetics = Arrhenius(A=(0.002421,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeS
""",
@@ -26912,7 +26912,7 @@
kinetics = Arrhenius(A=(0.01704,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;Cd_rad/CS
""",
@@ -26925,7 +26925,7 @@
kinetics = Arrhenius(A=(0.00531,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdS
""",
@@ -26938,7 +26938,7 @@
kinetics = Arrhenius(A=(0.000804,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/CdCsS
""",
@@ -26951,7 +26951,7 @@
kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(107.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSS
""",
@@ -26964,7 +26964,7 @@
kinetics = Arrhenius(A=(0.00393,'cm^3/(mol*s)'), n=4.34, Ea=(110.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/CSCsS
""",
@@ -26977,7 +26977,7 @@
kinetics = Arrhenius(A=(0.002697,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtS
""",
@@ -26990,7 +26990,7 @@
kinetics = Arrhenius(A=(0.001248,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/CtCsS
""",
@@ -27003,7 +27003,7 @@
kinetics = Arrhenius(A=(0.001275,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbS
""",
@@ -27016,7 +27016,7 @@
kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;C_rad/CbCsS
""",
@@ -27029,7 +27029,7 @@
kinetics = Arrhenius(A=(0.01467,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;CS_pri_rad
""",
@@ -27042,7 +27042,7 @@
kinetics = Arrhenius(A=(0.01101,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;CS_rad/Cs
""",
@@ -27055,7 +27055,7 @@
kinetics = Arrhenius(A=(0.00459,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;CS_rad/S
""",
@@ -27068,7 +27068,7 @@
kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;CS_rad/Cd
""",
@@ -27081,7 +27081,7 @@
kinetics = Arrhenius(A=(0.01722,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;CS_rad/Ct
""",
@@ -27094,7 +27094,7 @@
kinetics = Arrhenius(A=(0.262,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;H_rad
""",
@@ -27107,7 +27107,7 @@
kinetics = Arrhenius(A=(0.00618,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_methyl
""",
@@ -27120,7 +27120,7 @@
kinetics = Arrhenius(A=(0.000836,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cs
""",
@@ -27133,7 +27133,7 @@
kinetics = Arrhenius(A=(0.000928,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/NonDeC
""",
@@ -27146,7 +27146,7 @@
kinetics = Arrhenius(A=(0.000896,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs3
""",
@@ -27159,7 +27159,7 @@
kinetics = Arrhenius(A=(0.02176,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cd
""",
@@ -27172,7 +27172,7 @@
kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCs
""",
@@ -27185,7 +27185,7 @@
kinetics = Arrhenius(A=(0.000966,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCs2
""",
@@ -27198,7 +27198,7 @@
kinetics = Arrhenius(A=(0.0212,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCd
""",
@@ -27211,7 +27211,7 @@
kinetics = Arrhenius(A=(0.000916,'cm^3/(mol*s)'), n=4.34, Ea=(78.6592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCdCs
""",
@@ -27224,7 +27224,7 @@
kinetics = Arrhenius(A=(0.00554,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Ct
""",
@@ -27237,7 +27237,7 @@
kinetics = Arrhenius(A=(0.001754,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCs
""",
@@ -27250,7 +27250,7 @@
kinetics = Arrhenius(A=(0.000634,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCs2
""",
@@ -27263,7 +27263,7 @@
kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCt
""",
@@ -27276,7 +27276,7 @@
kinetics = Arrhenius(A=(0.00025,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCtCs
""",
@@ -27289,7 +27289,7 @@
kinetics = Arrhenius(A=(0.01008,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cb
""",
@@ -27302,7 +27302,7 @@
kinetics = Arrhenius(A=(0.00408,'cm^3/(mol*s)'), n=4.34, Ea=(46.024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbCs
""",
@@ -27315,7 +27315,7 @@
kinetics = Arrhenius(A=(0.0001922,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCs2
""",
@@ -27328,7 +27328,7 @@
kinetics = Arrhenius(A=(0.00666,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;Cd_pri_rad
""",
@@ -27341,7 +27341,7 @@
kinetics = Arrhenius(A=(0.00362,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeC
""",
@@ -27354,7 +27354,7 @@
kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Cd
""",
@@ -27367,7 +27367,7 @@
kinetics = Arrhenius(A=(0.00848,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;Cb_rad
""",
@@ -27380,7 +27380,7 @@
kinetics = Arrhenius(A=(0.0123,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;Cd_Cdd_rad/H
""",
@@ -27393,7 +27393,7 @@
kinetics = Arrhenius(A=(0.000626,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/S
""",
@@ -27406,7 +27406,7 @@
kinetics = Arrhenius(A=(0.00094,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs2S
""",
@@ -27419,7 +27419,7 @@
kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/CS
""",
@@ -27432,7 +27432,7 @@
kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSCs
""",
@@ -27445,7 +27445,7 @@
kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCs2
""",
@@ -27458,7 +27458,7 @@
kinetics = Arrhenius(A=(0.0026,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeS
""",
@@ -27471,7 +27471,7 @@
kinetics = Arrhenius(A=(0.0266,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/CS
""",
@@ -27484,7 +27484,7 @@
kinetics = Arrhenius(A=(0.00658,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdS
""",
@@ -27497,7 +27497,7 @@
kinetics = Arrhenius(A=(0.000812,'cm^3/(mol*s)'), n=4.34, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCsS
""",
@@ -27510,7 +27510,7 @@
kinetics = Arrhenius(A=(0.013,'cm^3/(mol*s)'), n=4.34, Ea=(94.3492,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSS
""",
@@ -27523,7 +27523,7 @@
kinetics = Arrhenius(A=(0.00332,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCsS
""",
@@ -27536,7 +27536,7 @@
kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtS
""",
@@ -27549,7 +27549,7 @@
kinetics = Arrhenius(A=(0.00126,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCsS
""",
@@ -27562,7 +27562,7 @@
kinetics = Arrhenius(A=(0.001576,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbS
""",
@@ -27575,7 +27575,7 @@
kinetics = Arrhenius(A=(0.000546,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCsS
""",
@@ -27588,7 +27588,7 @@
kinetics = Arrhenius(A=(0.023,'cm^3/(mol*s)'), n=4.34, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;CS_pri_rad
""",
@@ -27601,7 +27601,7 @@
kinetics = Arrhenius(A=(0.01406,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cs
""",
@@ -27614,7 +27614,7 @@
kinetics = Arrhenius(A=(0.00694,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;CS_rad/S
""",
@@ -27627,7 +27627,7 @@
kinetics = Arrhenius(A=(0.00962,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cd
""",
@@ -27640,7 +27640,7 @@
kinetics = Arrhenius(A=(0.027,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Ct
""",
@@ -27653,7 +27653,7 @@
kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;H_rad
""",
@@ -27666,7 +27666,7 @@
kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(14.3511,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_methyl
""",
@@ -27679,7 +27679,7 @@
kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cs
""",
@@ -27692,7 +27692,7 @@
kinetics = Arrhenius(A=(0.000462,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/S;Cd_rad/Ct
""",
@@ -27705,7 +27705,7 @@
kinetics = Arrhenius(A=(0.000166,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/NonDeC
""",
@@ -27718,7 +27718,7 @@
kinetics = Arrhenius(A=(0.000131,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/Cs3
""",
@@ -27731,7 +27731,7 @@
kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(51.6306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cd
""",
@@ -27744,7 +27744,7 @@
kinetics = Arrhenius(A=(0.00116,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCs
""",
@@ -27757,7 +27757,7 @@
kinetics = Arrhenius(A=(0.000142,'cm^3/(mol*s)'), n=4.34, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCs2
""",
@@ -27770,7 +27770,7 @@
kinetics = Arrhenius(A=(0.00383,'cm^3/(mol*s)'), n=4.34, Ea=(77.9479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCd
""",
@@ -27783,7 +27783,7 @@
kinetics = Arrhenius(A=(0.000135,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCdCs
""",
@@ -27796,7 +27796,7 @@
kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(46.6098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Ct
""",
@@ -27809,7 +27809,7 @@
kinetics = Arrhenius(A=(0.000315,'cm^3/(mol*s)'), n=4.34, Ea=(33.7649,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCs
""",
@@ -27822,7 +27822,7 @@
kinetics = Arrhenius(A=(9.28e-05,'cm^3/(mol*s)'), n=4.34, Ea=(31.631,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCs2
""",
@@ -27835,7 +27835,7 @@
kinetics = Arrhenius(A=(0.00116,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCt
""",
@@ -27848,7 +27848,7 @@
kinetics = Arrhenius(A=(3.68e-05,'cm^3/(mol*s)'), n=4.34, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCtCs
""",
@@ -27861,7 +27861,7 @@
kinetics = Arrhenius(A=(0.00221,'cm^3/(mol*s)'), n=4.34, Ea=(40.8024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cb
""",
@@ -27874,7 +27874,7 @@
kinetics = Arrhenius(A=(0.000732,'cm^3/(mol*s)'), n=4.34, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbCs
""",
@@ -27887,7 +27887,7 @@
kinetics = Arrhenius(A=(2.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(31.4637,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCs2
""",
@@ -27900,7 +27900,7 @@
kinetics = Arrhenius(A=(0.00179,'cm^3/(mol*s)'), n=4.34, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;Cd_pri_rad
""",
@@ -27913,7 +27913,7 @@
kinetics = Arrhenius(A=(0.000791,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeC
""",
@@ -27926,7 +27926,7 @@
kinetics = Arrhenius(A=(0.000824,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Cd
""",
@@ -27939,7 +27939,7 @@
kinetics = Arrhenius(A=(0.00227,'cm^3/(mol*s)'), n=4.34, Ea=(-19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;Cb_rad
""",
@@ -27952,7 +27952,7 @@
kinetics = Arrhenius(A=(0.0027,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;Cd_Cdd_rad/H
""",
@@ -27965,7 +27965,7 @@
kinetics = Arrhenius(A=(0.000162,'cm^3/(mol*s)'), n=4.34, Ea=(21.966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/S
""",
@@ -27978,7 +27978,7 @@
kinetics = Arrhenius(A=(0.000356,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CsS
""",
@@ -27991,7 +27991,7 @@
kinetics = Arrhenius(A=(0.000603,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/CS
""",
@@ -28004,7 +28004,7 @@
kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSCs
""",
@@ -28017,7 +28017,7 @@
kinetics = Arrhenius(A=(0.000266,'cm^3/(mol*s)'), n=4.34, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCs2
""",
@@ -28030,7 +28030,7 @@
kinetics = Arrhenius(A=(0.000474,'cm^3/(mol*s)'), n=4.34, Ea=(-28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeS
""",
@@ -28043,7 +28043,7 @@
kinetics = Arrhenius(A=(0.00713,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/CS
""",
@@ -28056,7 +28056,7 @@
kinetics = Arrhenius(A=(0.00139,'cm^3/(mol*s)'), n=4.34, Ea=(56.4422,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdS
""",
@@ -28069,7 +28069,7 @@
kinetics = Arrhenius(A=(0.00014,'cm^3/(mol*s)'), n=4.34, Ea=(51.9653,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCsS
""",
@@ -28082,7 +28082,7 @@
kinetics = Arrhenius(A=(0.00229,'cm^3/(mol*s)'), n=4.34, Ea=(104.433,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSS
""",
@@ -28095,7 +28095,7 @@
kinetics = Arrhenius(A=(0.000477,'cm^3/(mol*s)'), n=4.34, Ea=(103.177,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCsS
""",
@@ -28108,7 +28108,7 @@
kinetics = Arrhenius(A=(0.000707,'cm^3/(mol*s)'), n=4.34, Ea=(39.9572,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtS
""",
@@ -28121,7 +28121,7 @@
kinetics = Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.34, Ea=(35.3548,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCsS
""",
@@ -28134,7 +28134,7 @@
kinetics = Arrhenius(A=(0.000334,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbS
""",
@@ -28147,7 +28147,7 @@
kinetics = Arrhenius(A=(9.44e-05,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCsS
""",
@@ -28160,7 +28160,7 @@
kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;CS_pri_rad
""",
@@ -28173,7 +28173,7 @@
kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cs
""",
@@ -28186,7 +28186,7 @@
kinetics = Arrhenius(A=(0.00179,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/S
""",
@@ -28199,7 +28199,7 @@
kinetics = Arrhenius(A=(0.00258,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cd
""",
@@ -28212,7 +28212,7 @@
kinetics = Arrhenius(A=(0.00721,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Ct
""",
@@ -28225,7 +28225,7 @@
kinetics = Arrhenius(A=(0.417,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;H_rad
""",
@@ -28238,7 +28238,7 @@
kinetics = Arrhenius(A=(0.0099,'cm^3/(mol*s)'), n=4.34, Ea=(16.485,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_methyl
""",
@@ -28251,7 +28251,7 @@
kinetics = Arrhenius(A=(0.001161,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cs
""",
@@ -28264,7 +28264,7 @@
kinetics = Arrhenius(A=(0.001122,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/NonDeC
""",
@@ -28277,7 +28277,7 @@
kinetics = Arrhenius(A=(0.000722,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Ct
""",
@@ -28290,7 +28290,7 @@
kinetics = Arrhenius(A=(0.000939,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs3
""",
@@ -28303,7 +28303,7 @@
kinetics = Arrhenius(A=(0.00828,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cd
""",
@@ -28316,7 +28316,7 @@
kinetics = Arrhenius(A=(0.002139,'cm^3/(mol*s)'), n=4.34, Ea=(73.6384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCs
""",
@@ -28329,7 +28329,7 @@
kinetics = Arrhenius(A=(0.0002778,'cm^3/(mol*s)'), n=4.34, Ea=(75.7304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCs2
""",
@@ -28342,7 +28342,7 @@
kinetics = Arrhenius(A=(0.001929,'cm^3/(mol*s)'), n=4.34, Ea=(108.366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCd
""",
@@ -28355,7 +28355,7 @@
kinetics = Arrhenius(A=(7.2e-05,'cm^3/(mol*s)'), n=4.34, Ea=(110.039,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCdCs
""",
@@ -28368,7 +28368,7 @@
kinetics = Arrhenius(A=(0.002904,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Ct
""",
@@ -28381,7 +28381,7 @@
kinetics = Arrhenius(A=(0.000798,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCs
""",
@@ -28394,7 +28394,7 @@
kinetics = Arrhenius(A=(0.0002502,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCs2
""",
@@ -28407,7 +28407,7 @@
kinetics = Arrhenius(A=(0.001104,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCt
""",
@@ -28420,7 +28420,7 @@
kinetics = Arrhenius(A=(3.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(88.7008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCtCs
""",
@@ -28433,7 +28433,7 @@
kinetics = Arrhenius(A=(0.00384,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cb
""",
@@ -28446,7 +28446,7 @@
kinetics = Arrhenius(A=(0.00135,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbCs
""",
@@ -28459,7 +28459,7 @@
kinetics = Arrhenius(A=(5.52e-05,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCs2
""",
@@ -28472,7 +28472,7 @@
kinetics = Arrhenius(A=(0.01068,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;Cd_pri_rad
""",
@@ -28485,7 +28485,7 @@
kinetics = Arrhenius(A=(0.00504,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeC
""",
@@ -28498,7 +28498,7 @@
kinetics = Arrhenius(A=(0.00492,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Cd
""",
@@ -28511,7 +28511,7 @@
kinetics = Arrhenius(A=(0.01359,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;Cb_rad
""",
@@ -28524,7 +28524,7 @@
kinetics = Arrhenius(A=(0.00468,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;Cd_Cdd_rad/H
""",
@@ -28537,7 +28537,7 @@
kinetics = Arrhenius(A=(0.000945,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/S
""",
@@ -28550,7 +28550,7 @@
kinetics = Arrhenius(A=(0.002208,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CsS
""",
@@ -28563,7 +28563,7 @@
kinetics = Arrhenius(A=(0.001068,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs2S
""",
@@ -28576,7 +28576,7 @@
kinetics = Arrhenius(A=(0.01095,'cm^3/(mol*s)'), n=4.34, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSCs
""",
@@ -28589,7 +28589,7 @@
kinetics = Arrhenius(A=(0.0042,'cm^3/(mol*s)'), n=4.34, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCs2
""",
@@ -28602,7 +28602,7 @@
kinetics = Arrhenius(A=(0.00663,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeS
""",
@@ -28615,7 +28615,7 @@
kinetics = Arrhenius(A=(0.0426,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;Cd_rad/CS
""",
@@ -28628,7 +28628,7 @@
kinetics = Arrhenius(A=(0.002358,'cm^3/(mol*s)'), n=4.34, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdS
""",
@@ -28641,7 +28641,7 @@
kinetics = Arrhenius(A=(0.0002526,'cm^3/(mol*s)'), n=4.34, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCsS
""",
@@ -28654,7 +28654,7 @@
kinetics = Arrhenius(A=(0.0312,'cm^3/(mol*s)'), n=4.34, Ea=(121.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSS
""",
@@ -28667,7 +28667,7 @@
kinetics = Arrhenius(A=(0.00693,'cm^3/(mol*s)'), n=4.34, Ea=(126.775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCsS
""",
@@ -28680,7 +28680,7 @@
kinetics = Arrhenius(A=(0.001644,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtS
""",
@@ -28693,7 +28693,7 @@
kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.34, Ea=(76.5672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCsS
""",
@@ -28706,7 +28706,7 @@
kinetics = Arrhenius(A=(0.000564,'cm^3/(mol*s)'), n=4.34, Ea=(71.9648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbS
""",
@@ -28719,7 +28719,7 @@
kinetics = Arrhenius(A=(0.0001701,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCsS
""",
@@ -28732,7 +28732,7 @@
kinetics = Arrhenius(A=(0.0369,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;CS_pri_rad
""",
@@ -28745,7 +28745,7 @@
kinetics = Arrhenius(A=(0.01956,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cs
""",
@@ -28758,7 +28758,7 @@
kinetics = Arrhenius(A=(0.01044,'cm^3/(mol*s)'), n=4.34, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;CS_rad/S
""",
@@ -28771,7 +28771,7 @@
kinetics = Arrhenius(A=(0.01542,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cd
""",
@@ -28784,7 +28784,7 @@
kinetics = Arrhenius(A=(0.0432,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;CS_rad/Ct
""",
@@ -28797,7 +28797,7 @@
kinetics = Arrhenius(A=(0.396,'cm^3/(mol*s)'), n=4.34, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;H_rad
""",
@@ -28810,7 +28810,7 @@
kinetics = Arrhenius(A=(0.00938,'cm^3/(mol*s)'), n=4.34, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_methyl
""",
@@ -28823,7 +28823,7 @@
kinetics = Arrhenius(A=(0.0009,'cm^3/(mol*s)'), n=4.34, Ea=(11.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cs
""",
@@ -28836,7 +28836,7 @@
kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/NonDeC
""",
@@ -28849,7 +28849,7 @@
kinetics = Arrhenius(A=(0.000484,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs3
""",
@@ -28862,7 +28862,7 @@
kinetics = Arrhenius(A=(0.000193,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Ct
""",
@@ -28875,7 +28875,7 @@
kinetics = Arrhenius(A=(0.00644,'cm^3/(mol*s)'), n=4.34, Ea=(65.103,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cd
""",
@@ -28888,7 +28888,7 @@
kinetics = Arrhenius(A=(0.001358,'cm^3/(mol*s)'), n=4.34, Ea=(53.2205,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCs
""",
@@ -28901,7 +28901,7 @@
kinetics = Arrhenius(A=(0.000144,'cm^3/(mol*s)'), n=4.34, Ea=(48.7018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCs2
""",
@@ -28914,7 +28914,7 @@
kinetics = Arrhenius(A=(0.00123,'cm^3/(mol*s)'), n=4.34, Ea=(91.4204,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCd
""",
@@ -28927,7 +28927,7 @@
kinetics = Arrhenius(A=(3.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCdCs
""",
@@ -28940,7 +28940,7 @@
kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(60.0822,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Ct
""",
@@ -28953,7 +28953,7 @@
kinetics = Arrhenius(A=(0.000506,'cm^3/(mol*s)'), n=4.34, Ea=(47.2374,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCs
""",
@@ -28966,7 +28966,7 @@
kinetics = Arrhenius(A=(0.0001296,'cm^3/(mol*s)'), n=4.34, Ea=(45.1035,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCs2
""",
@@ -28979,7 +28979,7 @@
kinetics = Arrhenius(A=(0.000704,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCt
""",
@@ -28992,7 +28992,7 @@
kinetics = Arrhenius(A=(1.934e-05,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCtCs
""",
@@ -29005,7 +29005,7 @@
kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(54.2748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cb
""",
@@ -29018,7 +29018,7 @@
kinetics = Arrhenius(A=(0.000858,'cm^3/(mol*s)'), n=4.34, Ea=(43.3295,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbCs
""",
@@ -29031,7 +29031,7 @@
kinetics = Arrhenius(A=(2.86e-05,'cm^3/(mol*s)'), n=4.34, Ea=(44.9362,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCs2
""",
@@ -29044,7 +29044,7 @@
kinetics = Arrhenius(A=(0.01012,'cm^3/(mol*s)'), n=4.34, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;Cd_pri_rad
""",
@@ -29057,7 +29057,7 @@
kinetics = Arrhenius(A=(0.0039,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeC
""",
@@ -29070,7 +29070,7 @@
kinetics = Arrhenius(A=(0.00466,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Cd
""",
@@ -29083,7 +29083,7 @@
kinetics = Arrhenius(A=(0.01288,'cm^3/(mol*s)'), n=4.34, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;Cb_rad
""",
@@ -29096,7 +29096,7 @@
kinetics = Arrhenius(A=(0.00364,'cm^3/(mol*s)'), n=4.34, Ea=(34.0578,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;Cd_Cdd_rad/H
""",
@@ -29109,7 +29109,7 @@
kinetics = Arrhenius(A=(0.000862,'cm^3/(mol*s)'), n=4.34, Ea=(35.4385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/S
""",
@@ -29122,7 +29122,7 @@
kinetics = Arrhenius(A=(0.001646,'cm^3/(mol*s)'), n=4.34, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CsS
""",
@@ -29135,7 +29135,7 @@
kinetics = Arrhenius(A=(0.00065,'cm^3/(mol*s)'), n=4.34, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs2S
""",
@@ -29148,7 +29148,7 @@
kinetics = Arrhenius(A=(0.00546,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/CS
""",
@@ -29161,7 +29161,7 @@
kinetics = Arrhenius(A=(0.001816,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCs2
""",
@@ -29174,7 +29174,7 @@
kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(-42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeS
""",
@@ -29187,7 +29187,7 @@
kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/CS
""",
@@ -29200,7 +29200,7 @@
kinetics = Arrhenius(A=(0.001766,'cm^3/(mol*s)'), n=4.34, Ea=(69.9146,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdS
""",
@@ -29213,7 +29213,7 @@
kinetics = Arrhenius(A=(0.0001546,'cm^3/(mol*s)'), n=4.34, Ea=(65.4378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCsS
""",
@@ -29226,7 +29226,7 @@
kinetics = Arrhenius(A=(0.01954,'cm^3/(mol*s)'), n=4.34, Ea=(117.905,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CSS
""",
@@ -29239,7 +29239,7 @@
kinetics = Arrhenius(A=(0.00354,'cm^3/(mol*s)'), n=4.34, Ea=(116.65,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCsS
""",
@@ -29252,7 +29252,7 @@
kinetics = Arrhenius(A=(0.001232,'cm^3/(mol*s)'), n=4.34, Ea=(53.4297,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtS
""",
@@ -29265,7 +29265,7 @@
kinetics = Arrhenius(A=(0.00033,'cm^3/(mol*s)'), n=4.34, Ea=(48.8273,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCsS
""",
@@ -29278,7 +29278,7 @@
kinetics = Arrhenius(A=(0.000424,'cm^3/(mol*s)'), n=4.34, Ea=(57.4045,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbS
""",
@@ -29291,7 +29291,7 @@
kinetics = Arrhenius(A=(0.000104,'cm^3/(mol*s)'), n=4.34, Ea=(46.5261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCsS
""",
@@ -29304,7 +29304,7 @@
kinetics = Arrhenius(A=(0.0348,'cm^3/(mol*s)'), n=4.34, Ea=(36.4008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;CS_pri_rad
""",
@@ -29317,7 +29317,7 @@
kinetics = Arrhenius(A=(0.01514,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cs
""",
@@ -29330,7 +29330,7 @@
kinetics = Arrhenius(A=(0.00954,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/S
""",
@@ -29343,7 +29343,7 @@
kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cd
""",
@@ -29356,7 +29356,7 @@
kinetics = Arrhenius(A=(0.0408,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Ct
""",
@@ -29369,7 +29369,7 @@
kinetics = Arrhenius(A=(0.131,'cm^3/(mol*s)'), n=4.34, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;H_rad
""",
@@ -29382,7 +29382,7 @@
kinetics = Arrhenius(A=(0.0031,'cm^3/(mol*s)'), n=4.34, Ea=(36.861,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_methyl
""",
@@ -29395,7 +29395,7 @@
kinetics = Arrhenius(A=(0.000242,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cs
""",
@@ -29408,7 +29408,7 @@
kinetics = Arrhenius(A=(0.000156,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/NonDeC
""",
@@ -29421,7 +29421,7 @@
kinetics = Arrhenius(A=(8.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs3
""",
@@ -29434,7 +29434,7 @@
kinetics = Arrhenius(A=(0.001744,'cm^3/(mol*s)'), n=4.34, Ea=(74.1405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cd
""",
@@ -29447,7 +29447,7 @@
kinetics = Arrhenius(A=(0.001158,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Ct
""",
@@ -29460,7 +29460,7 @@
kinetics = Arrhenius(A=(0.0003,'cm^3/(mol*s)'), n=4.34, Ea=(62.2579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCs
""",
@@ -29473,7 +29473,7 @@
kinetics = Arrhenius(A=(2.6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCs2
""",
@@ -29486,7 +29486,7 @@
kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(100.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCd
""",
@@ -29499,7 +29499,7 @@
kinetics = Arrhenius(A=(6.81e-06,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCdCs
""",
@@ -29512,7 +29512,7 @@
kinetics = Arrhenius(A=(0.000611,'cm^3/(mol*s)'), n=4.34, Ea=(69.1197,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Ct
""",
@@ -29525,7 +29525,7 @@
kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.34, Ea=(56.2748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCs
""",
@@ -29538,7 +29538,7 @@
kinetics = Arrhenius(A=(2.34e-05,'cm^3/(mol*s)'), n=4.34, Ea=(54.141,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCs2
""",
@@ -29551,7 +29551,7 @@
kinetics = Arrhenius(A=(0.000156,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCt
""",
@@ -29564,7 +29564,7 @@
kinetics = Arrhenius(A=(3.51e-06,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCtCs
""",
@@ -29577,7 +29577,7 @@
kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(63.3123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cb
""",
@@ -29590,7 +29590,7 @@
kinetics = Arrhenius(A=(0.00019,'cm^3/(mol*s)'), n=4.34, Ea=(52.3669,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbCs
""",
@@ -29603,7 +29603,7 @@
kinetics = Arrhenius(A=(5.17e-06,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCs2
""",
@@ -29616,7 +29616,7 @@
kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;Cd_pri_rad
""",
@@ -29629,7 +29629,7 @@
kinetics = Arrhenius(A=(0.00105,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeC
""",
@@ -29642,7 +29642,7 @@
kinetics = Arrhenius(A=(0.00154,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Cd
""",
@@ -29655,7 +29655,7 @@
kinetics = Arrhenius(A=(0.00425,'cm^3/(mol*s)'), n=4.34, Ea=(-28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;Cb_rad
""",
@@ -29668,7 +29668,7 @@
kinetics = Arrhenius(A=(0.000986,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;Cd_Cdd_rad/H
""",
@@ -29681,7 +29681,7 @@
kinetics = Arrhenius(A=(0.000274,'cm^3/(mol*s)'), n=4.34, Ea=(44.4759,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/S
""",
@@ -29694,7 +29694,7 @@
kinetics = Arrhenius(A=(0.000428,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CsS
""",
@@ -29707,7 +29707,7 @@
kinetics = Arrhenius(A=(0.000138,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs2S
""",
@@ -29720,7 +29720,7 @@
kinetics = Arrhenius(A=(0.00123,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/CS
""",
@@ -29733,7 +29733,7 @@
kinetics = Arrhenius(A=(0.00107,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSCs
""",
@@ -29746,7 +29746,7 @@
kinetics = Arrhenius(A=(0.000969,'cm^3/(mol*s)'), n=4.34, Ea=(-54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeS
""",
@@ -29759,7 +29759,7 @@
kinetics = Arrhenius(A=(0.0133,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/CS
""",
@@ -29772,7 +29772,7 @@
kinetics = Arrhenius(A=(0.000461,'cm^3/(mol*s)'), n=4.34, Ea=(78.9521,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdS
""",
@@ -29785,7 +29785,7 @@
kinetics = Arrhenius(A=(3.3e-05,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCsS
""",
@@ -29798,7 +29798,7 @@
kinetics = Arrhenius(A=(0.00425,'cm^3/(mol*s)'), n=4.34, Ea=(126.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSS
""",
@@ -29811,7 +29811,7 @@
kinetics = Arrhenius(A=(0.000627,'cm^3/(mol*s)'), n=4.34, Ea=(125.687,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CSCsS
""",
@@ -29824,7 +29824,7 @@
kinetics = Arrhenius(A=(0.000321,'cm^3/(mol*s)'), n=4.34, Ea=(62.4671,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtS
""",
@@ -29837,7 +29837,7 @@
kinetics = Arrhenius(A=(7.03e-05,'cm^3/(mol*s)'), n=4.34, Ea=(57.8647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCsS
""",
@@ -29850,7 +29850,7 @@
kinetics = Arrhenius(A=(0.00011,'cm^3/(mol*s)'), n=4.34, Ea=(66.4419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbS
""",
@@ -29863,7 +29863,7 @@
kinetics = Arrhenius(A=(2.22e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCsS
""",
@@ -29876,7 +29876,7 @@
kinetics = Arrhenius(A=(0.0115,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;CS_pri_rad
""",
@@ -29889,7 +29889,7 @@
kinetics = Arrhenius(A=(0.00408,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cs
""",
@@ -29902,7 +29902,7 @@
kinetics = Arrhenius(A=(0.00304,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/S
""",
@@ -29915,7 +29915,7 @@
kinetics = Arrhenius(A=(0.00482,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cd
""",
@@ -29928,7 +29928,7 @@
kinetics = Arrhenius(A=(0.0135,'cm^3/(mol*s)'), n=4.34, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Ct
""",
@@ -29941,7 +29941,7 @@
kinetics = Arrhenius(A=(0.187,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;H_rad
""",
@@ -29954,7 +29954,7 @@
kinetics = Arrhenius(A=(0.00444,'cm^3/(mol*s)'), n=4.34, Ea=(70.5004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_methyl
""",
@@ -29967,7 +29967,7 @@
kinetics = Arrhenius(A=(0.000521,'cm^3/(mol*s)'), n=4.34, Ea=(53.8062,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cs
""",
@@ -29980,7 +29980,7 @@
kinetics = Arrhenius(A=(0.000502,'cm^3/(mol*s)'), n=4.34, Ea=(42.8442,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/NonDeC
""",
@@ -29993,7 +29993,7 @@
kinetics = Arrhenius(A=(0.000421,'cm^3/(mol*s)'), n=4.34, Ea=(38.3254,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs3
""",
@@ -30006,7 +30006,7 @@
kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(107.78,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cd
""",
@@ -30019,7 +30019,7 @@
kinetics = Arrhenius(A=(0.000959,'cm^3/(mol*s)'), n=4.34, Ea=(95.8973,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCs
""",
@@ -30032,7 +30032,7 @@
kinetics = Arrhenius(A=(0.001096,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Ct
""",
@@ -30045,7 +30045,7 @@
kinetics = Arrhenius(A=(0.000124,'cm^3/(mol*s)'), n=4.34, Ea=(91.3786,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCs2
""",
@@ -30058,7 +30058,7 @@
kinetics = Arrhenius(A=(0.000864,'cm^3/(mol*s)'), n=4.34, Ea=(134.097,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCd
""",
@@ -30071,7 +30071,7 @@
kinetics = Arrhenius(A=(3.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCdCs
""",
@@ -30084,7 +30084,7 @@
kinetics = Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=4.34, Ea=(102.759,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Ct
""",
@@ -30097,7 +30097,7 @@
kinetics = Arrhenius(A=(0.000357,'cm^3/(mol*s)'), n=4.34, Ea=(89.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCs
""",
@@ -30110,7 +30110,7 @@
kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.34, Ea=(87.7803,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCs2
""",
@@ -30123,7 +30123,7 @@
kinetics = Arrhenius(A=(0.000495,'cm^3/(mol*s)'), n=4.34, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCt
""",
@@ -30136,7 +30136,7 @@
kinetics = Arrhenius(A=(1.66e-05,'cm^3/(mol*s)'), n=4.34, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCtCs
""",
@@ -30149,7 +30149,7 @@
kinetics = Arrhenius(A=(0.00172,'cm^3/(mol*s)'), n=4.34, Ea=(96.9516,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cb
""",
@@ -30162,7 +30162,7 @@
kinetics = Arrhenius(A=(0.000605,'cm^3/(mol*s)'), n=4.34, Ea=(86.0063,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbCs
""",
@@ -30175,7 +30175,7 @@
kinetics = Arrhenius(A=(2.47e-05,'cm^3/(mol*s)'), n=4.34, Ea=(87.613,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCs2
""",
@@ -30188,7 +30188,7 @@
kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_pri_rad
""",
@@ -30201,7 +30201,7 @@
kinetics = Arrhenius(A=(0.00225,'cm^3/(mol*s)'), n=4.34, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/NonDeC
""",
@@ -30214,7 +30214,7 @@
kinetics = Arrhenius(A=(0.00221,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Cd
""",
@@ -30227,7 +30227,7 @@
kinetics = Arrhenius(A=(0.00609,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;Cb_rad
""",
@@ -30240,7 +30240,7 @@
kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.34, Ea=(76.7346,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_Cdd_rad/H
""",
@@ -30253,7 +30253,7 @@
kinetics = Arrhenius(A=(0.000423,'cm^3/(mol*s)'), n=4.34, Ea=(78.1153,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/S
""",
@@ -30266,7 +30266,7 @@
kinetics = Arrhenius(A=(0.000989,'cm^3/(mol*s)'), n=4.34, Ea=(66.2327,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CsS
""",
@@ -30279,7 +30279,7 @@
kinetics = Arrhenius(A=(0.000478,'cm^3/(mol*s)'), n=4.34, Ea=(56.1493,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs2S
""",
@@ -30292,7 +30292,7 @@
kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/CS
""",
@@ -30305,7 +30305,7 @@
kinetics = Arrhenius(A=(0.0049,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSCs
""",
@@ -30318,7 +30318,7 @@
kinetics = Arrhenius(A=(0.00188,'cm^3/(mol*s)'), n=4.34, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCs2
""",
@@ -30331,7 +30331,7 @@
kinetics = Arrhenius(A=(0.0191,'cm^3/(mol*s)'), n=4.34, Ea=(72.8016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/CS
""",
@@ -30344,7 +30344,7 @@
kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(112.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdS
""",
@@ -30357,7 +30357,7 @@
kinetics = Arrhenius(A=(0.000113,'cm^3/(mol*s)'), n=4.34, Ea=(108.115,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCsS
""",
@@ -30370,7 +30370,7 @@
kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(160.582,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSS
""",
@@ -30383,7 +30383,7 @@
kinetics = Arrhenius(A=(0.0031,'cm^3/(mol*s)'), n=4.34, Ea=(159.327,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCsS
""",
@@ -30396,7 +30396,7 @@
kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(96.1065,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtS
""",
@@ -30409,7 +30409,7 @@
kinetics = Arrhenius(A=(0.000241,'cm^3/(mol*s)'), n=4.34, Ea=(91.5041,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCsS
""",
@@ -30422,7 +30422,7 @@
kinetics = Arrhenius(A=(0.000253,'cm^3/(mol*s)'), n=4.34, Ea=(100.081,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbS
""",
@@ -30435,7 +30435,7 @@
kinetics = Arrhenius(A=(7.61e-05,'cm^3/(mol*s)'), n=4.34, Ea=(89.2029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCsS
""",
@@ -30448,7 +30448,7 @@
kinetics = Arrhenius(A=(0.0165,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;CS_pri_rad
""",
@@ -30461,7 +30461,7 @@
kinetics = Arrhenius(A=(0.00876,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cs
""",
@@ -30474,7 +30474,7 @@
kinetics = Arrhenius(A=(0.00468,'cm^3/(mol*s)'), n=4.34, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/S
""",
@@ -30487,7 +30487,7 @@
kinetics = Arrhenius(A=(0.00691,'cm^3/(mol*s)'), n=4.34, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cd
""",
@@ -30500,7 +30500,7 @@
kinetics = Arrhenius(A=(0.0193,'cm^3/(mol*s)'), n=4.34, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Ct
""",
@@ -30513,7 +30513,7 @@
kinetics = Arrhenius(A=(0.5,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;H_rad
""",
@@ -30526,7 +30526,7 @@
kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(88.3661,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_methyl
""",
@@ -30539,7 +30539,7 @@
kinetics = Arrhenius(A=(0.00203,'cm^3/(mol*s)'), n=4.34, Ea=(71.6719,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cs
""",
@@ -30552,7 +30552,7 @@
kinetics = Arrhenius(A=(0.00287,'cm^3/(mol*s)'), n=4.34, Ea=(60.7098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/NonDeC
""",
@@ -30565,7 +30565,7 @@
kinetics = Arrhenius(A=(0.00351,'cm^3/(mol*s)'), n=4.34, Ea=(56.1911,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs3
""",
@@ -30578,7 +30578,7 @@
kinetics = Arrhenius(A=(0.0642,'cm^3/(mol*s)'), n=4.34, Ea=(125.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cd
""",
@@ -30591,7 +30591,7 @@
kinetics = Arrhenius(A=(0.0242,'cm^3/(mol*s)'), n=4.34, Ea=(113.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCs
""",
@@ -30604,7 +30604,7 @@
kinetics = Arrhenius(A=(0.0046,'cm^3/(mol*s)'), n=4.34, Ea=(109.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCs2
""",
@@ -30617,7 +30617,7 @@
kinetics = Arrhenius(A=(0.000362,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Ct
""",
@@ -30630,7 +30630,7 @@
kinetics = Arrhenius(A=(0.0966,'cm^3/(mol*s)'), n=4.34, Ea=(151.963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCd
""",
@@ -30643,7 +30643,7 @@
kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.34, Ea=(136.398,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCdCs
""",
@@ -30656,7 +30656,7 @@
kinetics = Arrhenius(A=(0.0164,'cm^3/(mol*s)'), n=4.34, Ea=(120.625,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Ct
""",
@@ -30669,7 +30669,7 @@
kinetics = Arrhenius(A=(0.00657,'cm^3/(mol*s)'), n=4.34, Ea=(107.78,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCs
""",
@@ -30682,7 +30682,7 @@
kinetics = Arrhenius(A=(0.00301,'cm^3/(mol*s)'), n=4.34, Ea=(105.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCs2
""",
@@ -30695,7 +30695,7 @@
kinetics = Arrhenius(A=(0.0293,'cm^3/(mol*s)'), n=4.34, Ea=(110.458,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCt
""",
@@ -30708,7 +30708,7 @@
kinetics = Arrhenius(A=(0.00144,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCtCs
""",
@@ -30721,7 +30721,7 @@
kinetics = Arrhenius(A=(0.0297,'cm^3/(mol*s)'), n=4.34, Ea=(114.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cb
""",
@@ -30734,7 +30734,7 @@
kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(103.872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbCs
""",
@@ -30747,7 +30747,7 @@
kinetics = Arrhenius(A=(0.000915,'cm^3/(mol*s)'), n=4.34, Ea=(105.479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCs2
""",
@@ -30760,7 +30760,7 @@
kinetics = Arrhenius(A=(0.0128,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;Cd_pri_rad
""",
@@ -30773,7 +30773,7 @@
kinetics = Arrhenius(A=(0.0088,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeC
""",
@@ -30786,7 +30786,7 @@
kinetics = Arrhenius(A=(0.00589,'cm^3/(mol*s)'), n=4.34, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Cd
""",
@@ -30799,7 +30799,7 @@
kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;Cb_rad
""",
@@ -30812,7 +30812,7 @@
kinetics = Arrhenius(A=(0.0363,'cm^3/(mol*s)'), n=4.34, Ea=(94.6002,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;Cd_Cdd_rad/H
""",
@@ -30825,7 +30825,7 @@
kinetics = Arrhenius(A=(0.00473,'cm^3/(mol*s)'), n=4.34, Ea=(95.981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/S
""",
@@ -30838,7 +30838,7 @@
kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CsS
""",
@@ -30851,7 +30851,7 @@
kinetics = Arrhenius(A=(0.0114,'cm^3/(mol*s)'), n=4.34, Ea=(74.015,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs2S
""",
@@ -30864,7 +30864,7 @@
kinetics = Arrhenius(A=(0.0387,'cm^3/(mol*s)'), n=4.34, Ea=(107.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/CS
""",
@@ -30877,7 +30877,7 @@
kinetics = Arrhenius(A=(0.0734,'cm^3/(mol*s)'), n=4.34, Ea=(119.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSCs
""",
@@ -30890,7 +30890,7 @@
kinetics = Arrhenius(A=(0.0413,'cm^3/(mol*s)'), n=4.34, Ea=(129.286,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCs2
""",
@@ -30903,7 +30903,7 @@
kinetics = Arrhenius(A=(0.0304,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeS
""",
@@ -30916,7 +30916,7 @@
kinetics = Arrhenius(A=(0.0765,'cm^3/(mol*s)'), n=4.34, Ea=(130.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdS
""",
@@ -30929,7 +30929,7 @@
kinetics = Arrhenius(A=(0.012,'cm^3/(mol*s)'), n=4.34, Ea=(125.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCsS
""",
@@ -30942,7 +30942,7 @@
kinetics = Arrhenius(A=(0.602,'cm^3/(mol*s)'), n=4.34, Ea=(178.448,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSS
""",
@@ -30955,7 +30955,7 @@
kinetics = Arrhenius(A=(0.195,'cm^3/(mol*s)'), n=4.34, Ea=(177.192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCsS
""",
@@ -30968,7 +30968,7 @@
kinetics = Arrhenius(A=(0.0388,'cm^3/(mol*s)'), n=4.34, Ea=(113.972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtS
""",
@@ -30981,7 +30981,7 @@
kinetics = Arrhenius(A=(0.0186,'cm^3/(mol*s)'), n=4.34, Ea=(109.37,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCsS
""",
@@ -30994,7 +30994,7 @@
kinetics = Arrhenius(A=(0.0183,'cm^3/(mol*s)'), n=4.34, Ea=(117.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbS
""",
@@ -31007,7 +31007,7 @@
kinetics = Arrhenius(A=(0.00807,'cm^3/(mol*s)'), n=4.34, Ea=(107.069,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCsS
""",
@@ -31020,7 +31020,7 @@
kinetics = Arrhenius(A=(0.044,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;CS_pri_rad
""",
@@ -31033,7 +31033,7 @@
kinetics = Arrhenius(A=(0.0342,'cm^3/(mol*s)'), n=4.34, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cs
""",
@@ -31046,7 +31046,7 @@
kinetics = Arrhenius(A=(0.0524,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;CS_rad/S
""",
@@ -31059,7 +31059,7 @@
kinetics = Arrhenius(A=(0.0184,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cd
""",
@@ -31072,7 +31072,7 @@
kinetics = Arrhenius(A=(0.0515,'cm^3/(mol*s)'), n=4.34, Ea=(94.14,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Ct
""",
@@ -31085,7 +31085,7 @@
kinetics = Arrhenius(A=(0.41,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;H_rad
""",
@@ -31098,7 +31098,7 @@
kinetics = Arrhenius(A=(0.0097,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_methyl
""",
@@ -31111,7 +31111,7 @@
kinetics = Arrhenius(A=(0.001318,'cm^3/(mol*s)'), n=4.34, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cs
""",
@@ -31124,7 +31124,7 @@
kinetics = Arrhenius(A=(0.00147,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/NonDeC
""",
@@ -31137,7 +31137,7 @@
kinetics = Arrhenius(A=(0.001424,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs3
""",
@@ -31150,7 +31150,7 @@
kinetics = Arrhenius(A=(0.0108,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cd
""",
@@ -31163,7 +31163,7 @@
kinetics = Arrhenius(A=(0.00322,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCs
""",
@@ -31176,7 +31176,7 @@
kinetics = Arrhenius(A=(0.000484,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCs2
""",
@@ -31189,7 +31189,7 @@
kinetics = Arrhenius(A=(0.00334,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCd
""",
@@ -31202,7 +31202,7 @@
kinetics = Arrhenius(A=(0.000518,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Ct
""",
@@ -31215,7 +31215,7 @@
kinetics = Arrhenius(A=(0.0001442,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCdCs
""",
@@ -31228,7 +31228,7 @@
kinetics = Arrhenius(A=(0.00276,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Ct
""",
@@ -31241,7 +31241,7 @@
kinetics = Arrhenius(A=(0.000874,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCs
""",
@@ -31254,7 +31254,7 @@
kinetics = Arrhenius(A=(0.000318,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCs2
""",
@@ -31267,7 +31267,7 @@
kinetics = Arrhenius(A=(0.001012,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCt
""",
@@ -31280,7 +31280,7 @@
kinetics = Arrhenius(A=(3.94e-05,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCtCs
""",
@@ -31293,7 +31293,7 @@
kinetics = Arrhenius(A=(0.005,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cb
""",
@@ -31306,7 +31306,7 @@
kinetics = Arrhenius(A=(0.00204,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbCs
""",
@@ -31319,7 +31319,7 @@
kinetics = Arrhenius(A=(9.62e-05,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCs2
""",
@@ -31332,7 +31332,7 @@
kinetics = Arrhenius(A=(0.01046,'cm^3/(mol*s)'), n=4.34, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;Cd_pri_rad
""",
@@ -31345,7 +31345,7 @@
kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeC
""",
@@ -31358,7 +31358,7 @@
kinetics = Arrhenius(A=(0.00482,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Cd
""",
@@ -31371,7 +31371,7 @@
kinetics = Arrhenius(A=(0.01332,'cm^3/(mol*s)'), n=4.34, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;Cb_rad
""",
@@ -31384,7 +31384,7 @@
kinetics = Arrhenius(A=(0.0061,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;Cd_Cdd_rad/H
""",
@@ -31397,7 +31397,7 @@
kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/S
""",
@@ -31410,7 +31410,7 @@
kinetics = Arrhenius(A=(0.00218,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CsS
""",
@@ -31423,7 +31423,7 @@
kinetics = Arrhenius(A=(0.00122,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs2S
""",
@@ -31436,7 +31436,7 @@
kinetics = Arrhenius(A=(0.001168,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/CS
""",
@@ -31449,7 +31449,7 @@
kinetics = Arrhenius(A=(0.001752,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSCs
""",
@@ -31462,7 +31462,7 @@
kinetics = Arrhenius(A=(0.000778,'cm^3/(mol*s)'), n=4.34, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCs2
""",
@@ -31475,7 +31475,7 @@
kinetics = Arrhenius(A=(0.000918,'cm^3/(mol*s)'), n=4.34, Ea=(-40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeS
""",
@@ -31488,7 +31488,7 @@
kinetics = Arrhenius(A=(0.0418,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/CS
""",
@@ -31501,7 +31501,7 @@
kinetics = Arrhenius(A=(0.000332,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCsS
""",
@@ -31514,7 +31514,7 @@
kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSS
""",
@@ -31527,7 +31527,7 @@
kinetics = Arrhenius(A=(0.000968,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCsS
""",
@@ -31540,7 +31540,7 @@
kinetics = Arrhenius(A=(0.00136,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtS
""",
@@ -31553,7 +31553,7 @@
kinetics = Arrhenius(A=(0.000516,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCsS
""",
@@ -31566,7 +31566,7 @@
kinetics = Arrhenius(A=(0.000642,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbS
""",
@@ -31579,7 +31579,7 @@
kinetics = Arrhenius(A=(0.000224,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCsS
""",
@@ -31592,7 +31592,7 @@
kinetics = Arrhenius(A=(0.036,'cm^3/(mol*s)'), n=4.34, Ea=(42.2584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;CS_pri_rad
""",
@@ -31605,7 +31605,7 @@
kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cs
""",
@@ -31618,7 +31618,7 @@
kinetics = Arrhenius(A=(0.00894,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;CS_rad/S
""",
@@ -31631,7 +31631,7 @@
kinetics = Arrhenius(A=(0.0151,'cm^3/(mol*s)'), n=4.34, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cd
""",
@@ -31644,7 +31644,7 @@
kinetics = Arrhenius(A=(0.0422,'cm^3/(mol*s)'), n=4.34, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Ct
""",
@@ -31657,7 +31657,7 @@
kinetics = Arrhenius(A=(0.137,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;H_rad
""",
@@ -31670,7 +31670,7 @@
kinetics = Arrhenius(A=(0.00324,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_methyl
""",
@@ -31683,7 +31683,7 @@
kinetics = Arrhenius(A=(0.00036,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cs
""",
@@ -31696,7 +31696,7 @@
kinetics = Arrhenius(A=(0.000328,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/NonDeC
""",
@@ -31709,7 +31709,7 @@
kinetics = Arrhenius(A=(0.000259,'cm^3/(mol*s)'), n=4.34, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs3
""",
@@ -31722,7 +31722,7 @@
kinetics = Arrhenius(A=(0.00296,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cd
""",
@@ -31735,7 +31735,7 @@
kinetics = Arrhenius(A=(0.000721,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCs
""",
@@ -31748,7 +31748,7 @@
kinetics = Arrhenius(A=(8.84e-05,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCs2
""",
@@ -31761,7 +31761,7 @@
kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCd
""",
@@ -31774,7 +31774,7 @@
kinetics = Arrhenius(A=(2.65e-05,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCdCs
""",
@@ -31787,7 +31787,7 @@
kinetics = Arrhenius(A=(0.00138,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Ct
""",
@@ -31800,7 +31800,7 @@
kinetics = Arrhenius(A=(0.000754,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Ct
""",
@@ -31813,7 +31813,7 @@
kinetics = Arrhenius(A=(0.000196,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCs
""",
@@ -31826,7 +31826,7 @@
kinetics = Arrhenius(A=(5.8e-05,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCs2
""",
@@ -31839,7 +31839,7 @@
kinetics = Arrhenius(A=(0.000228,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCt
""",
@@ -31852,7 +31852,7 @@
kinetics = Arrhenius(A=(7.23e-06,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCtCs
""",
@@ -31865,7 +31865,7 @@
kinetics = Arrhenius(A=(0.00137,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cb
""",
@@ -31878,7 +31878,7 @@
kinetics = Arrhenius(A=(0.000455,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbCs
""",
@@ -31891,7 +31891,7 @@
kinetics = Arrhenius(A=(1.76e-05,'cm^3/(mol*s)'), n=4.34, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCs2
""",
@@ -31904,7 +31904,7 @@
kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;Cd_pri_rad
""",
@@ -31917,7 +31917,7 @@
kinetics = Arrhenius(A=(0.00156,'cm^3/(mol*s)'), n=4.34, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeC
""",
@@ -31930,7 +31930,7 @@
kinetics = Arrhenius(A=(0.00161,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Cd
""",
@@ -31943,7 +31943,7 @@
kinetics = Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.34, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;Cb_rad
""",
@@ -31956,7 +31956,7 @@
kinetics = Arrhenius(A=(0.00167,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;Cd_Cdd_rad/H
""",
@@ -31969,7 +31969,7 @@
kinetics = Arrhenius(A=(0.00026,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/S
""",
@@ -31982,7 +31982,7 @@
kinetics = Arrhenius(A=(0.000574,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CsS
""",
@@ -31995,7 +31995,7 @@
kinetics = Arrhenius(A=(0.000262,'cm^3/(mol*s)'), n=4.34, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs2S
""",
@@ -32008,7 +32008,7 @@
kinetics = Arrhenius(A=(0.000267,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/CS
""",
@@ -32021,7 +32021,7 @@
kinetics = Arrhenius(A=(0.000327,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSCs
""",
@@ -32034,7 +32034,7 @@
kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CSCs2
""",
@@ -32047,7 +32047,7 @@
kinetics = Arrhenius(A=(0.00021,'cm^3/(mol*s)'), n=4.34, Ea=(-52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeS
""",
@@ -32060,7 +32060,7 @@
kinetics = Arrhenius(A=(0.014,'cm^3/(mol*s)'), n=4.34, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/CS
""",
@@ -32073,7 +32073,7 @@
kinetics = Arrhenius(A=(0.000708,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdS
""",
@@ -32086,7 +32086,7 @@
kinetics = Arrhenius(A=(7.16e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCsS
""",
@@ -32099,7 +32099,7 @@
kinetics = Arrhenius(A=(0.000832,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSS
""",
@@ -32112,7 +32112,7 @@
kinetics = Arrhenius(A=(0.000359,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtS
""",
@@ -32125,7 +32125,7 @@
kinetics = Arrhenius(A=(0.000111,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCsS
""",
@@ -32138,7 +32138,7 @@
kinetics = Arrhenius(A=(0.00017,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbS
""",
@@ -32151,7 +32151,7 @@
kinetics = Arrhenius(A=(4.82e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCsS
""",
@@ -32164,7 +32164,7 @@
kinetics = Arrhenius(A=(0.012,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;CS_pri_rad
""",
@@ -32177,7 +32177,7 @@
kinetics = Arrhenius(A=(0.00605,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cs
""",
@@ -32190,7 +32190,7 @@
kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/S
""",
@@ -32203,7 +32203,7 @@
kinetics = Arrhenius(A=(0.00505,'cm^3/(mol*s)'), n=4.34, Ea=(48.116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cd
""",
@@ -32216,7 +32216,7 @@
kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Ct
""",
@@ -32229,7 +32229,7 @@
kinetics = Arrhenius(A=(0.618,'cm^3/(mol*s)'), n=4.34, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;H_rad
""",
@@ -32242,7 +32242,7 @@
kinetics = Arrhenius(A=(0.01466,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_methyl
""",
@@ -32255,7 +32255,7 @@
kinetics = Arrhenius(A=(0.001658,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cs
""",
@@ -32268,7 +32268,7 @@
kinetics = Arrhenius(A=(0.00154,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/NonDeC
""",
@@ -32281,7 +32281,7 @@
kinetics = Arrhenius(A=(0.001244,'cm^3/(mol*s)'), n=4.34, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs3
""",
@@ -32294,7 +32294,7 @@
kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cd
""",
@@ -32307,7 +32307,7 @@
kinetics = Arrhenius(A=(0.00242,'cm^3/(mol*s)'), n=4.34, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCs
""",
@@ -32320,7 +32320,7 @@
kinetics = Arrhenius(A=(0.000302,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCs2
""",
@@ -32333,7 +32333,7 @@
kinetics = Arrhenius(A=(0.001784,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCd
""",
@@ -32346,7 +32346,7 @@
kinetics = Arrhenius(A=(6.42e-05,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCdCs
""",
@@ -32359,7 +32359,7 @@
kinetics = Arrhenius(A=(0.0034,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Ct
""",
@@ -32372,7 +32372,7 @@
kinetics = Arrhenius(A=(0.001134,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Ct
""",
@@ -32385,7 +32385,7 @@
kinetics = Arrhenius(A=(0.000898,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCs
""",
@@ -32398,7 +32398,7 @@
kinetics = Arrhenius(A=(0.000272,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCs2
""",
@@ -32411,7 +32411,7 @@
kinetics = Arrhenius(A=(0.001022,'cm^3/(mol*s)'), n=4.34, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCt
""",
@@ -32424,7 +32424,7 @@
kinetics = Arrhenius(A=(3.32e-05,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCtCs
""",
@@ -32437,7 +32437,7 @@
kinetics = Arrhenius(A=(0.0045,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cb
""",
@@ -32450,7 +32450,7 @@
kinetics = Arrhenius(A=(0.001522,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbCs
""",
@@ -32463,7 +32463,7 @@
kinetics = Arrhenius(A=(6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCs2
""",
@@ -32476,7 +32476,7 @@
kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;Cd_pri_rad
""",
@@ -32489,7 +32489,7 @@
kinetics = Arrhenius(A=(0.00718,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeC
""",
@@ -32502,7 +32502,7 @@
kinetics = Arrhenius(A=(0.0073,'cm^3/(mol*s)'), n=4.34, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Cd
""",
@@ -32515,7 +32515,7 @@
kinetics = Arrhenius(A=(0.02,'cm^3/(mol*s)'), n=4.34, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;Cb_rad
""",
@@ -32528,7 +32528,7 @@
kinetics = Arrhenius(A=(0.00548,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;Cd_Cdd_rad/H
""",
@@ -32541,7 +32541,7 @@
kinetics = Arrhenius(A=(0.000368,'cm^3/(mol*s)'), n=4.34, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/S
""",
@@ -32554,7 +32554,7 @@
kinetics = Arrhenius(A=(0.000828,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CsS
""",
@@ -32567,7 +32567,7 @@
kinetics = Arrhenius(A=(0.000386,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs2S
""",
@@ -32580,7 +32580,7 @@
kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/CS
""",
@@ -32593,7 +32593,7 @@
kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CSCs
""",
@@ -32606,7 +32606,7 @@
kinetics = Arrhenius(A=(0.001378,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCs2
""",
@@ -32619,7 +32619,7 @@
kinetics = Arrhenius(A=(0.00234,'cm^3/(mol*s)'), n=4.34, Ea=(-50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeS
""",
@@ -32632,7 +32632,7 @@
kinetics = Arrhenius(A=(0.0632,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/CS
""",
@@ -32645,7 +32645,7 @@
kinetics = Arrhenius(A=(0.000726,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdS
""",
@@ -32658,7 +32658,7 @@
kinetics = Arrhenius(A=(7.5e-05,'cm^3/(mol*s)'), n=4.34, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCsS
""",
@@ -32671,7 +32671,7 @@
kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCsS
""",
@@ -32684,7 +32684,7 @@
kinetics = Arrhenius(A=(0.000506,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtS
""",
@@ -32697,7 +32697,7 @@
kinetics = Arrhenius(A=(0.0001598,'cm^3/(mol*s)'), n=4.34, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCsS
""",
@@ -32710,7 +32710,7 @@
kinetics = Arrhenius(A=(0.0001738,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbS
""",
@@ -32723,7 +32723,7 @@
kinetics = Arrhenius(A=(5.04e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCsS
""",
@@ -32736,7 +32736,7 @@
kinetics = Arrhenius(A=(0.0544,'cm^3/(mol*s)'), n=4.34, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;CS_pri_rad
""",
@@ -32749,7 +32749,7 @@
kinetics = Arrhenius(A=(0.0278,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cs
""",
@@ -32762,7 +32762,7 @@
kinetics = Arrhenius(A=(0.00406,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;CS_rad/S
""",
@@ -32775,7 +32775,7 @@
kinetics = Arrhenius(A=(0.0228,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cd
""",
@@ -32788,7 +32788,7 @@
kinetics = Arrhenius(A=(0.0638,'cm^3/(mol*s)'), n=4.34, Ea=(64.0152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Ct
""",
@@ -32801,7 +32801,7 @@
kinetics = Arrhenius(A=(0.000379,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Ct
""",
@@ -32814,7 +32814,7 @@
kinetics = Arrhenius(A=(0.286,'cm^3/(mol*s)'), n=4.34, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;H_rad
""",
@@ -32827,7 +32827,7 @@
kinetics = Arrhenius(A=(0.00678,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_methyl
""",
@@ -32840,7 +32840,7 @@
kinetics = Arrhenius(A=(0.000922,'cm^3/(mol*s)'), n=4.34, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cs
""",
@@ -32853,7 +32853,7 @@
kinetics = Arrhenius(A=(0.001028,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/NonDeC
""",
@@ -32866,7 +32866,7 @@
kinetics = Arrhenius(A=(0.000996,'cm^3/(mol*s)'), n=4.34, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs3
""",
@@ -32879,7 +32879,7 @@
kinetics = Arrhenius(A=(0.00756,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cd
""",
@@ -32892,7 +32892,7 @@
kinetics = Arrhenius(A=(0.00226,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCs
""",
@@ -32905,7 +32905,7 @@
kinetics = Arrhenius(A=(0.000338,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCs2
""",
@@ -32918,7 +32918,7 @@
kinetics = Arrhenius(A=(0.00234,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCd
""",
@@ -32931,7 +32931,7 @@
kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.34, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCdCs
""",
@@ -32944,7 +32944,7 @@
kinetics = Arrhenius(A=(0.00478,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Ct
""",
@@ -32957,7 +32957,7 @@
kinetics = Arrhenius(A=(0.001518,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCs
""",
@@ -32970,7 +32970,7 @@
kinetics = Arrhenius(A=(0.00055,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCs2
""",
@@ -32983,7 +32983,7 @@
kinetics = Arrhenius(A=(0.001712,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Ct
""",
@@ -32996,7 +32996,7 @@
kinetics = Arrhenius(A=(0.00436,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCt
""",
@@ -33009,7 +33009,7 @@
kinetics = Arrhenius(A=(0.0001698,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCtCs
""",
@@ -33022,7 +33022,7 @@
kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cb
""",
@@ -33035,7 +33035,7 @@
kinetics = Arrhenius(A=(0.001422,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbCs
""",
@@ -33048,7 +33048,7 @@
kinetics = Arrhenius(A=(6.72e-05,'cm^3/(mol*s)'), n=4.34, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCs2
""",
@@ -33061,7 +33061,7 @@
kinetics = Arrhenius(A=(0.00732,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;Cd_pri_rad
""",
@@ -33074,7 +33074,7 @@
kinetics = Arrhenius(A=(0.00398,'cm^3/(mol*s)'), n=4.34, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeC
""",
@@ -33087,7 +33087,7 @@
kinetics = Arrhenius(A=(0.00338,'cm^3/(mol*s)'), n=4.34, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Cd
""",
@@ -33100,7 +33100,7 @@
kinetics = Arrhenius(A=(0.00932,'cm^3/(mol*s)'), n=4.34, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;Cb_rad
""",
@@ -33113,7 +33113,7 @@
kinetics = Arrhenius(A=(0.00426,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;Cd_Cdd_rad/H
""",
@@ -33126,7 +33126,7 @@
kinetics = Arrhenius(A=(0.000564,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/S
""",
@@ -33139,7 +33139,7 @@
kinetics = Arrhenius(A=(0.001526,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CsS
""",
@@ -33152,7 +33152,7 @@
kinetics = Arrhenius(A=(0.000854,'cm^3/(mol*s)'), n=4.34, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs2S
""",
@@ -33165,7 +33165,7 @@
kinetics = Arrhenius(A=(0.001122,'cm^3/(mol*s)'), n=4.34, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/CS
""",
@@ -33178,7 +33178,7 @@
kinetics = Arrhenius(A=(0.001684,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSCs
""",
@@ -33191,7 +33191,7 @@
kinetics = Arrhenius(A=(0.000748,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCs2
""",
@@ -33204,7 +33204,7 @@
kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.34, Ea=(-35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeS
""",
@@ -33217,7 +33217,7 @@
kinetics = Arrhenius(A=(0.0292,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/CS
""",
@@ -33230,7 +33230,7 @@
kinetics = Arrhenius(A=(0.001872,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdS
""",
@@ -33243,7 +33243,7 @@
kinetics = Arrhenius(A=(0.000232,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCsS
""",
@@ -33256,7 +33256,7 @@
kinetics = Arrhenius(A=(0.00364,'cm^3/(mol*s)'), n=4.34, Ea=(64.4754,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSS
""",
@@ -33269,7 +33269,7 @@
kinetics = Arrhenius(A=(0.00093,'cm^3/(mol*s)'), n=4.34, Ea=(63.2202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCsS
""",
@@ -33282,7 +33282,7 @@
kinetics = Arrhenius(A=(0.000896,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCsS
""",
@@ -33295,7 +33295,7 @@
kinetics = Arrhenius(A=(0.000448,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbS
""",
@@ -33308,7 +33308,7 @@
kinetics = Arrhenius(A=(0.0001562,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCsS
""",
@@ -33321,7 +33321,7 @@
kinetics = Arrhenius(A=(0.0252,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;CS_pri_rad
""",
@@ -33334,7 +33334,7 @@
kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cs
""",
@@ -33347,7 +33347,7 @@
kinetics = Arrhenius(A=(0.00624,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;CS_rad/S
""",
@@ -33360,7 +33360,7 @@
kinetics = Arrhenius(A=(0.01056,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cd
""",
@@ -33373,7 +33373,7 @@
kinetics = Arrhenius(A=(0.0296,'cm^3/(mol*s)'), n=4.34, Ea=(64.852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Ct
""",
@@ -33386,7 +33386,7 @@
kinetics = Arrhenius(A=(0.175,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;H_rad
""",
@@ -33399,7 +33399,7 @@
kinetics = Arrhenius(A=(0.00416,'cm^3/(mol*s)'), n=4.34, Ea=(4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_methyl
""",
@@ -33412,7 +33412,7 @@
kinetics = Arrhenius(A=(0.000461,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cs
""",
@@ -33425,7 +33425,7 @@
kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/NonDeC
""",
@@ -33438,7 +33438,7 @@
kinetics = Arrhenius(A=(0.000332,'cm^3/(mol*s)'), n=4.34, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs3
""",
@@ -33451,7 +33451,7 @@
kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cd
""",
@@ -33464,7 +33464,7 @@
kinetics = Arrhenius(A=(0.000924,'cm^3/(mol*s)'), n=4.34, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCs
""",
@@ -33477,7 +33477,7 @@
kinetics = Arrhenius(A=(0.000113,'cm^3/(mol*s)'), n=4.34, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCs2
""",
@@ -33490,7 +33490,7 @@
kinetics = Arrhenius(A=(0.000961,'cm^3/(mol*s)'), n=4.34, Ea=(42.5931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCd
""",
@@ -33503,7 +33503,7 @@
kinetics = Arrhenius(A=(3.39e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCdCs
""",
@@ -33516,7 +33516,7 @@
kinetics = Arrhenius(A=(0.0024,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Ct
""",
@@ -33529,7 +33529,7 @@
kinetics = Arrhenius(A=(0.000622,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCs
""",
@@ -33542,7 +33542,7 @@
kinetics = Arrhenius(A=(0.000184,'cm^3/(mol*s)'), n=4.34, Ea=(9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCs2
""",
@@ -33555,7 +33555,7 @@
kinetics = Arrhenius(A=(0.0018,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCt
""",
@@ -33568,7 +33568,7 @@
kinetics = Arrhenius(A=(5.71e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCtCs
""",
@@ -33581,7 +33581,7 @@
kinetics = Arrhenius(A=(0.00176,'cm^3/(mol*s)'), n=4.34, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cb
""",
@@ -33594,7 +33594,7 @@
kinetics = Arrhenius(A=(0.000583,'cm^3/(mol*s)'), n=4.34, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbCs
""",
@@ -33607,7 +33607,7 @@
kinetics = Arrhenius(A=(2.25e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCs2
""",
@@ -33620,7 +33620,7 @@
kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=4.34, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;Cd_pri_rad
""",
@@ -33633,7 +33633,7 @@
kinetics = Arrhenius(A=(0.00199,'cm^3/(mol*s)'), n=4.34, Ea=(-19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeC
""",
@@ -33646,7 +33646,7 @@
kinetics = Arrhenius(A=(0.00207,'cm^3/(mol*s)'), n=4.34, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Cd
""",
@@ -33659,7 +33659,7 @@
kinetics = Arrhenius(A=(0.0057,'cm^3/(mol*s)'), n=4.34, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;Cb_rad
""",
@@ -33672,7 +33672,7 @@
kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;Cd_Cdd_rad/H
""",
@@ -33685,7 +33685,7 @@
kinetics = Arrhenius(A=(0.000333,'cm^3/(mol*s)'), n=4.34, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/S
""",
@@ -33698,7 +33698,7 @@
kinetics = Arrhenius(A=(0.000736,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CsS
""",
@@ -33711,7 +33711,7 @@
kinetics = Arrhenius(A=(0.000336,'cm^3/(mol*s)'), n=4.34, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs2S
""",
@@ -33724,7 +33724,7 @@
kinetics = Arrhenius(A=(0.00047,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/CS
""",
@@ -33737,7 +33737,7 @@
kinetics = Arrhenius(A=(0.000575,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSCs
""",
@@ -33750,7 +33750,7 @@
kinetics = Arrhenius(A=(0.000209,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCs2
""",
@@ -33763,7 +33763,7 @@
kinetics = Arrhenius(A=(0.000369,'cm^3/(mol*s)'), n=4.34, Ea=(-47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeS
""",
@@ -33776,7 +33776,7 @@
kinetics = Arrhenius(A=(0.0179,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/CS
""",
@@ -33789,7 +33789,7 @@
kinetics = Arrhenius(A=(0.000907,'cm^3/(mol*s)'), n=4.34, Ea=(21.0874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdS
""",
@@ -33802,7 +33802,7 @@
kinetics = Arrhenius(A=(9.18e-05,'cm^3/(mol*s)'), n=4.34, Ea=(16.6105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCsS
""",
@@ -33815,7 +33815,7 @@
kinetics = Arrhenius(A=(0.00146,'cm^3/(mol*s)'), n=4.34, Ea=(69.0778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSS
""",
@@ -33828,7 +33828,7 @@
kinetics = Arrhenius(A=(0.000306,'cm^3/(mol*s)'), n=4.34, Ea=(67.8226,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCsS
""",
@@ -33841,7 +33841,7 @@
kinetics = Arrhenius(A=(0.00114,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtS
""",
@@ -33854,7 +33854,7 @@
kinetics = Arrhenius(A=(0.000217,'cm^3/(mol*s)'), n=4.34, Ea=(8.5772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbS
""",
@@ -33867,7 +33867,7 @@
kinetics = Arrhenius(A=(6.18e-05,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCsS
""",
@@ -33880,7 +33880,7 @@
kinetics = Arrhenius(A=(0.0154,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;CS_pri_rad
""",
@@ -33893,7 +33893,7 @@
kinetics = Arrhenius(A=(0.00775,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cs
""",
@@ -33906,7 +33906,7 @@
kinetics = Arrhenius(A=(0.00369,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/S
""",
@@ -33919,7 +33919,7 @@
kinetics = Arrhenius(A=(0.00647,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cd
""",
@@ -33932,7 +33932,7 @@
kinetics = Arrhenius(A=(0.0181,'cm^3/(mol*s)'), n=4.34, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Ct
""",
@@ -33945,7 +33945,7 @@
kinetics = Arrhenius(A=(0.27,'cm^3/(mol*s)'), n=4.34, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;H_rad
""",
@@ -33958,7 +33958,7 @@
kinetics = Arrhenius(A=(0.00642,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_methyl
""",
@@ -33971,7 +33971,7 @@
kinetics = Arrhenius(A=(0.000872,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cs
""",
@@ -33984,7 +33984,7 @@
kinetics = Arrhenius(A=(0.000972,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/NonDeC
""",
@@ -33997,7 +33997,7 @@
kinetics = Arrhenius(A=(0.000942,'cm^3/(mol*s)'), n=4.34, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs3
""",
@@ -34010,7 +34010,7 @@
kinetics = Arrhenius(A=(0.00712,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cd
""",
@@ -34023,7 +34023,7 @@
kinetics = Arrhenius(A=(0.00214,'cm^3/(mol*s)'), n=4.34, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCs
""",
@@ -34036,7 +34036,7 @@
kinetics = Arrhenius(A=(0.00032,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCs2
""",
@@ -34049,7 +34049,7 @@
kinetics = Arrhenius(A=(0.0022,'cm^3/(mol*s)'), n=4.34, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCd
""",
@@ -34062,7 +34062,7 @@
kinetics = Arrhenius(A=(9.54e-05,'cm^3/(mol*s)'), n=4.34, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCdCs
""",
@@ -34075,7 +34075,7 @@
kinetics = Arrhenius(A=(0.00182,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Ct
""",
@@ -34088,7 +34088,7 @@
kinetics = Arrhenius(A=(0.000578,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCs
""",
@@ -34101,7 +34101,7 @@
kinetics = Arrhenius(A=(0.00021,'cm^3/(mol*s)'), n=4.34, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCs2
""",
@@ -34114,7 +34114,7 @@
kinetics = Arrhenius(A=(0.00067,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCt
""",
@@ -34127,7 +34127,7 @@
kinetics = Arrhenius(A=(2.6e-05,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCtCs
""",
@@ -34140,7 +34140,7 @@
kinetics = Arrhenius(A=(0.000794,'cm^3/(mol*s)'), n=4.34, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Ct
""",
@@ -34153,7 +34153,7 @@
kinetics = Arrhenius(A=(0.0033,'cm^3/(mol*s)'), n=4.34, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cb
""",
@@ -34166,7 +34166,7 @@
kinetics = Arrhenius(A=(0.001344,'cm^3/(mol*s)'), n=4.34, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbCs
""",
@@ -34179,7 +34179,7 @@
kinetics = Arrhenius(A=(6.36e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCs2
""",
@@ -34192,7 +34192,7 @@
kinetics = Arrhenius(A=(0.00692,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;Cd_pri_rad
""",
@@ -34205,7 +34205,7 @@
kinetics = Arrhenius(A=(0.00378,'cm^3/(mol*s)'), n=4.34, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeC
""",
@@ -34218,7 +34218,7 @@
kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Cd
""",
@@ -34231,7 +34231,7 @@
kinetics = Arrhenius(A=(0.0088,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;Cb_rad
""",
@@ -34244,7 +34244,7 @@
kinetics = Arrhenius(A=(0.00404,'cm^3/(mol*s)'), n=4.34, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;Cd_Cdd_rad/H
""",
@@ -34257,7 +34257,7 @@
kinetics = Arrhenius(A=(0.000534,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/S
""",
@@ -34270,7 +34270,7 @@
kinetics = Arrhenius(A=(0.001444,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CsS
""",
@@ -34283,7 +34283,7 @@
kinetics = Arrhenius(A=(0.000808,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs2S
""",
@@ -34296,7 +34296,7 @@
kinetics = Arrhenius(A=(0.000772,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/CS
""",
@@ -34309,7 +34309,7 @@
kinetics = Arrhenius(A=(0.001158,'cm^3/(mol*s)'), n=4.34, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSCs
""",
@@ -34322,7 +34322,7 @@
kinetics = Arrhenius(A=(0.000516,'cm^3/(mol*s)'), n=4.34, Ea=(47.6976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCs2
""",
@@ -34335,7 +34335,7 @@
kinetics = Arrhenius(A=(0.000608,'cm^3/(mol*s)'), n=4.34, Ea=(-37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeS
""",
@@ -34348,7 +34348,7 @@
kinetics = Arrhenius(A=(0.0276,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/CS
""",
@@ -34361,7 +34361,7 @@
kinetics = Arrhenius(A=(0.001772,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdS
""",
@@ -34374,7 +34374,7 @@
kinetics = Arrhenius(A=(0.00022,'cm^3/(mol*s)'), n=4.34, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCsS
""",
@@ -34387,7 +34387,7 @@
kinetics = Arrhenius(A=(0.0025,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSS
""",
@@ -34400,7 +34400,7 @@
kinetics = Arrhenius(A=(0.00064,'cm^3/(mol*s)'), n=4.34, Ea=(59.2454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCsS
""",
@@ -34413,7 +34413,7 @@
kinetics = Arrhenius(A=(0.000898,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtS
""",
@@ -34426,7 +34426,7 @@
kinetics = Arrhenius(A=(0.00034,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCsS
""",
@@ -34439,7 +34439,7 @@
kinetics = Arrhenius(A=(0.0001476,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCsS
""",
@@ -34452,7 +34452,7 @@
kinetics = Arrhenius(A=(0.0238,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;CS_pri_rad
""",
@@ -34465,7 +34465,7 @@
kinetics = Arrhenius(A=(0.01466,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cs
""",
@@ -34478,7 +34478,7 @@
kinetics = Arrhenius(A=(0.00592,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;CS_rad/S
""",
@@ -34491,7 +34491,7 @@
kinetics = Arrhenius(A=(0.00998,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cd
""",
@@ -34504,7 +34504,7 @@
kinetics = Arrhenius(A=(0.028,'cm^3/(mol*s)'), n=4.34, Ea=(70.7096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Ct
""",
@@ -34517,7 +34517,7 @@
kinetics = Arrhenius(A=(0.0766,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;H_rad
""",
@@ -34530,7 +34530,7 @@
kinetics = Arrhenius(A=(0.00182,'cm^3/(mol*s)'), n=4.34, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_methyl
""",
@@ -34543,7 +34543,7 @@
kinetics = Arrhenius(A=(0.000201,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cs
""",
@@ -34556,7 +34556,7 @@
kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/NonDeC
""",
@@ -34569,7 +34569,7 @@
kinetics = Arrhenius(A=(0.000145,'cm^3/(mol*s)'), n=4.34, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs3
""",
@@ -34582,7 +34582,7 @@
kinetics = Arrhenius(A=(0.001656,'cm^3/(mol*s)'), n=4.34, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cd
""",
@@ -34595,7 +34595,7 @@
kinetics = Arrhenius(A=(0.000404,'cm^3/(mol*s)'), n=4.34, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCs
""",
@@ -34608,7 +34608,7 @@
kinetics = Arrhenius(A=(4.95e-05,'cm^3/(mol*s)'), n=4.34, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCs2
""",
@@ -34621,7 +34621,7 @@
kinetics = Arrhenius(A=(0.00042,'cm^3/(mol*s)'), n=4.34, Ea=(44.8943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCd
""",
@@ -34634,7 +34634,7 @@
kinetics = Arrhenius(A=(1.48e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCdCs
""",
@@ -34647,7 +34647,7 @@
kinetics = Arrhenius(A=(0.000423,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Ct
""",
@@ -34660,7 +34660,7 @@
kinetics = Arrhenius(A=(0.00011,'cm^3/(mol*s)'), n=4.34, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCs
""",
@@ -34673,7 +34673,7 @@
kinetics = Arrhenius(A=(3.25e-05,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCs2
""",
@@ -34686,7 +34686,7 @@
kinetics = Arrhenius(A=(0.000128,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCt
""",
@@ -34699,7 +34699,7 @@
kinetics = Arrhenius(A=(4.05e-06,'cm^3/(mol*s)'), n=4.34, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCtCs
""",
@@ -34712,7 +34712,7 @@
kinetics = Arrhenius(A=(0.000768,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cb
""",
@@ -34725,7 +34725,7 @@
kinetics = Arrhenius(A=(0.000486,'cm^3/(mol*s)'), n=4.34, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Ct
""",
@@ -34738,7 +34738,7 @@
kinetics = Arrhenius(A=(0.000255,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbCs
""",
@@ -34751,7 +34751,7 @@
kinetics = Arrhenius(A=(9.86e-06,'cm^3/(mol*s)'), n=4.34, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCs2
""",
@@ -34764,7 +34764,7 @@
kinetics = Arrhenius(A=(0.00196,'cm^3/(mol*s)'), n=4.34, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;Cd_pri_rad
""",
@@ -34777,7 +34777,7 @@
kinetics = Arrhenius(A=(0.000872,'cm^3/(mol*s)'), n=4.34, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeC
""",
@@ -34790,7 +34790,7 @@
kinetics = Arrhenius(A=(0.000904,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Cd
""",
@@ -34803,7 +34803,7 @@
kinetics = Arrhenius(A=(0.00249,'cm^3/(mol*s)'), n=4.34, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;Cb_rad
""",
@@ -34816,7 +34816,7 @@
kinetics = Arrhenius(A=(0.000937,'cm^3/(mol*s)'), n=4.34, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;Cd_Cdd_rad/H
""",
@@ -34829,7 +34829,7 @@
kinetics = Arrhenius(A=(0.000146,'cm^3/(mol*s)'), n=4.34, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/S
""",
@@ -34842,7 +34842,7 @@
kinetics = Arrhenius(A=(0.000322,'cm^3/(mol*s)'), n=4.34, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CsS
""",
@@ -34855,7 +34855,7 @@
kinetics = Arrhenius(A=(0.000147,'cm^3/(mol*s)'), n=4.34, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs2S
""",
@@ -34868,7 +34868,7 @@
kinetics = Arrhenius(A=(0.00015,'cm^3/(mol*s)'), n=4.34, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/CS
""",
@@ -34881,7 +34881,7 @@
kinetics = Arrhenius(A=(0.000183,'cm^3/(mol*s)'), n=4.34, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSCs
""",
@@ -34894,7 +34894,7 @@
kinetics = Arrhenius(A=(6.65e-05,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCs2
""",
@@ -34907,7 +34907,7 @@
kinetics = Arrhenius(A=(0.000118,'cm^3/(mol*s)'), n=4.34, Ea=(-49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeS
""",
@@ -34920,7 +34920,7 @@
kinetics = Arrhenius(A=(0.00783,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/CS
""",
@@ -34933,7 +34933,7 @@
kinetics = Arrhenius(A=(0.000396,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdS
""",
@@ -34946,7 +34946,7 @@
kinetics = Arrhenius(A=(4.01e-05,'cm^3/(mol*s)'), n=4.34, Ea=(18.9117,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCsS
""",
@@ -34959,7 +34959,7 @@
kinetics = Arrhenius(A=(0.000466,'cm^3/(mol*s)'), n=4.34, Ea=(71.379,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSS
""",
@@ -34972,7 +34972,7 @@
kinetics = Arrhenius(A=(9.75e-05,'cm^3/(mol*s)'), n=4.34, Ea=(70.1238,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCsS
""",
@@ -34985,7 +34985,7 @@
kinetics = Arrhenius(A=(0.000201,'cm^3/(mol*s)'), n=4.34, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtS
""",
@@ -34998,7 +34998,7 @@
kinetics = Arrhenius(A=(6.23e-05,'cm^3/(mol*s)'), n=4.34, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCsS
""",
@@ -35011,7 +35011,7 @@
kinetics = Arrhenius(A=(9.5e-05,'cm^3/(mol*s)'), n=4.34, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbS
""",
@@ -35024,7 +35024,7 @@
kinetics = Arrhenius(A=(0.00675,'cm^3/(mol*s)'), n=4.34, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;CS_pri_rad
""",
@@ -35037,7 +35037,7 @@
kinetics = Arrhenius(A=(0.00339,'cm^3/(mol*s)'), n=4.34, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cs
""",
@@ -35050,7 +35050,7 @@
kinetics = Arrhenius(A=(0.00161,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/S
""",
@@ -35063,7 +35063,7 @@
kinetics = Arrhenius(A=(0.00283,'cm^3/(mol*s)'), n=4.34, Ea=(50.6264,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cd
""",
@@ -35076,7 +35076,7 @@
kinetics = Arrhenius(A=(0.00791,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Ct
""",
@@ -35089,7 +35089,7 @@
kinetics = Arrhenius(A=(1.246,'cm^3/(mol*s)'), n=4.34, Ea=(36.2334,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;H_rad
""",
@@ -35102,7 +35102,7 @@
kinetics = Arrhenius(A=(0.00506,'cm^3/(mol*s)'), n=4.34, Ea=(81.0022,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cs
""",
@@ -35115,7 +35115,7 @@
kinetics = Arrhenius(A=(0.00714,'cm^3/(mol*s)'), n=4.34, Ea=(70.0402,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/NonDeC
""",
@@ -35128,7 +35128,7 @@
kinetics = Arrhenius(A=(0.00876,'cm^3/(mol*s)'), n=4.34, Ea=(65.5214,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/Cs3
""",
@@ -35141,7 +35141,7 @@
kinetics = Arrhenius(A=(0.16,'cm^3/(mol*s)'), n=4.34, Ea=(134.976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cd
""",
@@ -35154,7 +35154,7 @@
kinetics = Arrhenius(A=(0.0604,'cm^3/(mol*s)'), n=4.34, Ea=(123.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCs
""",
@@ -35167,7 +35167,7 @@
kinetics = Arrhenius(A=(0.01146,'cm^3/(mol*s)'), n=4.34, Ea=(118.575,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/CdCs2
""",
@@ -35180,7 +35180,7 @@
kinetics = Arrhenius(A=(0.242,'cm^3/(mol*s)'), n=4.34, Ea=(161.293,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCd
""",
@@ -35193,7 +35193,7 @@
kinetics = Arrhenius(A=(0.01318,'cm^3/(mol*s)'), n=4.34, Ea=(113.386,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/CdCdCs
""",
@@ -35206,7 +35206,7 @@
kinetics = Arrhenius(A=(0.0408,'cm^3/(mol*s)'), n=4.34, Ea=(129.955,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H2/Ct
""",
@@ -35219,7 +35219,7 @@
kinetics = Arrhenius(A=(0.01638,'cm^3/(mol*s)'), n=4.34, Ea=(117.11,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCs
""",
@@ -35232,7 +35232,7 @@
kinetics = Arrhenius(A=(0.00752,'cm^3/(mol*s)'), n=4.34, Ea=(114.976,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/CtCs2
""",
@@ -35245,7 +35245,7 @@
kinetics = Arrhenius(A=(0.0732,'cm^3/(mol*s)'), n=4.34, Ea=(87.4456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCt
""",
@@ -35258,7 +35258,7 @@
kinetics = Arrhenius(A=(0.0036,'cm^3/(mol*s)'), n=4.34, Ea=(92.048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/CtCtCs
""",
@@ -35271,7 +35271,7 @@
kinetics = Arrhenius(A=(0.0742,'cm^3/(mol*s)'), n=4.34, Ea=(124.148,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cb
""",
@@ -35284,7 +35284,7 @@
kinetics = Arrhenius(A=(0.0382,'cm^3/(mol*s)'), n=4.34, Ea=(113.202,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CbCs
""",
@@ -35297,7 +35297,7 @@
kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Ct
""",
@@ -35310,7 +35310,7 @@
kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.34, Ea=(114.809,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/CbCs2
""",
@@ -35323,7 +35323,7 @@
kinetics = Arrhenius(A=(0.0318,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;Cd_pri_rad
""",
@@ -35336,7 +35336,7 @@
kinetics = Arrhenius(A=(0.022,'cm^3/(mol*s)'), n=4.34, Ea=(10.5018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeC
""",
@@ -35349,7 +35349,7 @@
kinetics = Arrhenius(A=(0.01468,'cm^3/(mol*s)'), n=4.34, Ea=(56.5677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;Cd_rad/Cd
""",
@@ -35362,7 +35362,7 @@
kinetics = Arrhenius(A=(0.0406,'cm^3/(mol*s)'), n=4.34, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;Cb_rad
""",
@@ -35375,7 +35375,7 @@
kinetics = Arrhenius(A=(0.0904,'cm^3/(mol*s)'), n=4.34, Ea=(103.931,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;Cd_Cdd_rad/H
""",
@@ -35388,7 +35388,7 @@
kinetics = Arrhenius(A=(0.0118,'cm^3/(mol*s)'), n=4.34, Ea=(105.311,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H2/S
""",
@@ -35401,7 +35401,7 @@
kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.34, Ea=(93.4287,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CsS
""",
@@ -35414,7 +35414,7 @@
kinetics = Arrhenius(A=(0.0286,'cm^3/(mol*s)'), n=4.34, Ea=(83.3453,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/Cs2S
""",
@@ -35427,7 +35427,7 @@
kinetics = Arrhenius(A=(0.0966,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H2/CS
""",
@@ -35440,7 +35440,7 @@
kinetics = Arrhenius(A=(0.183,'cm^3/(mol*s)'), n=4.34, Ea=(96.232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CSCs
""",
@@ -35453,7 +35453,7 @@
kinetics = Arrhenius(A=(0.1028,'cm^3/(mol*s)'), n=4.34, Ea=(106.274,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/CSCs2
""",
@@ -35466,7 +35466,7 @@
kinetics = Arrhenius(A=(0.0758,'cm^3/(mol*s)'), n=4.34, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeS
""",
@@ -35479,7 +35479,7 @@
kinetics = Arrhenius(A=(0.1272,'cm^3/(mol*s)'), n=4.34, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;Cd_rad/CS
""",
@@ -35492,7 +35492,7 @@
kinetics = Arrhenius(A=(0.1908,'cm^3/(mol*s)'), n=4.34, Ea=(139.787,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CdS
""",
@@ -35505,7 +35505,7 @@
kinetics = Arrhenius(A=(0.03,'cm^3/(mol*s)'), n=4.34, Ea=(135.311,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/CdCsS
""",
@@ -35518,7 +35518,7 @@
kinetics = Arrhenius(A=(1.502,'cm^3/(mol*s)'), n=4.34, Ea=(187.778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CSS
""",
@@ -35531,7 +35531,7 @@
kinetics = Arrhenius(A=(0.486,'cm^3/(mol*s)'), n=4.34, Ea=(186.523,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/CSCsS
""",
@@ -35544,7 +35544,7 @@
kinetics = Arrhenius(A=(0.0968,'cm^3/(mol*s)'), n=4.34, Ea=(123.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CtS
""",
@@ -35557,7 +35557,7 @@
kinetics = Arrhenius(A=(0.0464,'cm^3/(mol*s)'), n=4.34, Ea=(118.7,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/CtCsS
""",
@@ -35570,7 +35570,7 @@
kinetics = Arrhenius(A=(0.0458,'cm^3/(mol*s)'), n=4.34, Ea=(127.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/H/CbS
""",
@@ -35583,7 +35583,7 @@
kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;C_rad/CbCsS
""",
@@ -35596,7 +35596,7 @@
kinetics = Arrhenius(A=(0.0852,'cm^3/(mol*s)'), n=4.34, Ea=(43.932,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;CS_rad/Cs
""",
@@ -35609,7 +35609,7 @@
kinetics = Arrhenius(A=(0.1306,'cm^3/(mol*s)'), n=4.34, Ea=(54.8104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;CS_rad/S
""",
@@ -35622,7 +35622,7 @@
kinetics = Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.34, Ea=(76.0651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;CS_rad/Cd
""",
@@ -35635,7 +35635,7 @@
kinetics = Arrhenius(A=(0.1286,'cm^3/(mol*s)'), n=4.34, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;CS_rad/Ct
""",
@@ -35648,7 +35648,7 @@
kinetics = Arrhenius(A=(0.252,'cm^3/(mol*s)'), n=4.34, Ea=(32.7189,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;H_rad
""",
@@ -35661,7 +35661,7 @@
kinetics = Arrhenius(A=(0.00598,'cm^3/(mol*s)'), n=4.34, Ea=(94.1818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_methyl
""",
@@ -35674,7 +35674,7 @@
kinetics = Arrhenius(A=(0.000966,'cm^3/(mol*s)'), n=4.34, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/NonDeC
""",
@@ -35687,7 +35687,7 @@
kinetics = Arrhenius(A=(0.000967,'cm^3/(mol*s)'), n=4.34, Ea=(62.0069,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs3
""",
@@ -35700,7 +35700,7 @@
kinetics = Arrhenius(A=(0.0266,'cm^3/(mol*s)'), n=4.34, Ea=(131.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cd
""",
@@ -35713,7 +35713,7 @@
kinetics = Arrhenius(A=(0.0082,'cm^3/(mol*s)'), n=4.34, Ea=(119.579,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCs
""",
@@ -35726,7 +35726,7 @@
kinetics = Arrhenius(A=(0.00127,'cm^3/(mol*s)'), n=4.34, Ea=(115.06,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCs2
""",
@@ -35739,7 +35739,7 @@
kinetics = Arrhenius(A=(0.0329,'cm^3/(mol*s)'), n=4.34, Ea=(157.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCd
""",
@@ -35752,7 +35752,7 @@
kinetics = Arrhenius(A=(0.00147,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCdCs
""",
@@ -35765,7 +35765,7 @@
kinetics = Arrhenius(A=(0.00678,'cm^3/(mol*s)'), n=4.34, Ea=(126.44,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Ct
""",
@@ -35778,7 +35778,7 @@
kinetics = Arrhenius(A=(0.00222,'cm^3/(mol*s)'), n=4.34, Ea=(113.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCs
""",
@@ -35791,7 +35791,7 @@
kinetics = Arrhenius(A=(0.000833,'cm^3/(mol*s)'), n=4.34, Ea=(111.462,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCs2
""",
@@ -35804,7 +35804,7 @@
kinetics = Arrhenius(A=(0.00998,'cm^3/(mol*s)'), n=4.34, Ea=(75.312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCt
""",
@@ -35817,7 +35817,7 @@
kinetics = Arrhenius(A=(0.000401,'cm^3/(mol*s)'), n=4.34, Ea=(79.0776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCtCs
""",
@@ -35830,7 +35830,7 @@
kinetics = Arrhenius(A=(0.0123,'cm^3/(mol*s)'), n=4.34, Ea=(120.633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cb
""",
@@ -35843,7 +35843,7 @@
kinetics = Arrhenius(A=(0.00517,'cm^3/(mol*s)'), n=4.34, Ea=(109.688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbCs
""",
@@ -35856,7 +35856,7 @@
kinetics = Arrhenius(A=(0.000253,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCs2
""",
@@ -35869,7 +35869,7 @@
kinetics = Arrhenius(A=(0.000212,'cm^3/(mol*s)'), n=4.34, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Ct
""",
@@ -35882,7 +35882,7 @@
kinetics = Arrhenius(A=(0.00645,'cm^3/(mol*s)'), n=4.34, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;Cd_pri_rad
""",
@@ -35895,7 +35895,7 @@
kinetics = Arrhenius(A=(0.00363,'cm^3/(mol*s)'), n=4.34, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeC
""",
@@ -35908,7 +35908,7 @@
kinetics = Arrhenius(A=(0.00298,'cm^3/(mol*s)'), n=4.34, Ea=(53.0531,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Cd
""",
@@ -35921,7 +35921,7 @@
kinetics = Arrhenius(A=(0.0082,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;Cb_rad
""",
@@ -35934,7 +35934,7 @@
kinetics = Arrhenius(A=(0.015,'cm^3/(mol*s)'), n=4.34, Ea=(100.416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;Cd_Cdd_rad/H
""",
@@ -35947,7 +35947,7 @@
kinetics = Arrhenius(A=(0.0023,'cm^3/(mol*s)'), n=4.34, Ea=(101.797,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/S
""",
@@ -35960,7 +35960,7 @@
kinetics = Arrhenius(A=(0.00372,'cm^3/(mol*s)'), n=4.34, Ea=(79.8307,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs2S
""",
@@ -35973,7 +35973,7 @@
kinetics = Arrhenius(A=(0.0134,'cm^3/(mol*s)'), n=4.34, Ea=(77.6969,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/CS
""",
@@ -35986,7 +35986,7 @@
kinetics = Arrhenius(A=(0.0207,'cm^3/(mol*s)'), n=4.34, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSCs
""",
@@ -35999,7 +35999,7 @@
kinetics = Arrhenius(A=(0.00951,'cm^3/(mol*s)'), n=4.34, Ea=(95.3952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCs2
""",
@@ -36012,7 +36012,7 @@
kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeS
""",
@@ -36025,7 +36025,7 @@
kinetics = Arrhenius(A=(0.0258,'cm^3/(mol*s)'), n=4.34, Ea=(57.7392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/CS
""",
@@ -36038,7 +36038,7 @@
kinetics = Arrhenius(A=(0.0306,'cm^3/(mol*s)'), n=4.34, Ea=(136.273,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdS
""",
@@ -36051,7 +36051,7 @@
kinetics = Arrhenius(A=(0.00391,'cm^3/(mol*s)'), n=4.34, Ea=(131.796,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCsS
""",
@@ -36064,7 +36064,7 @@
kinetics = Arrhenius(A=(0.2,'cm^3/(mol*s)'), n=4.34, Ea=(184.263,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSS
""",
@@ -36077,7 +36077,7 @@
kinetics = Arrhenius(A=(0.053,'cm^3/(mol*s)'), n=4.34, Ea=(183.008,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCsS
""",
@@ -36090,7 +36090,7 @@
kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(119.788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtS
""",
@@ -36103,7 +36103,7 @@
kinetics = Arrhenius(A=(0.00608,'cm^3/(mol*s)'), n=4.34, Ea=(115.186,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCsS
""",
@@ -36116,7 +36116,7 @@
kinetics = Arrhenius(A=(0.00733,'cm^3/(mol*s)'), n=4.34, Ea=(123.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbS
""",
@@ -36129,7 +36129,7 @@
kinetics = Arrhenius(A=(0.00263,'cm^3/(mol*s)'), n=4.34, Ea=(112.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCsS
""",
@@ -36142,7 +36142,7 @@
kinetics = Arrhenius(A=(0.0222,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;CS_pri_rad
""",
@@ -36155,7 +36155,7 @@
kinetics = Arrhenius(A=(0.0255,'cm^3/(mol*s)'), n=4.34, Ea=(48.5344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/S
""",
@@ -36168,7 +36168,7 @@
kinetics = Arrhenius(A=(0.00931,'cm^3/(mol*s)'), n=4.34, Ea=(72.5506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Cd
""",
@@ -36181,7 +36181,7 @@
kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.34, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Ct
""",
@@ -36194,7 +36194,7 @@
kinetics = Arrhenius(A=(0.246,'cm^3/(mol*s)'), n=4.34, Ea=(46.9026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;H_rad
""",
@@ -36207,7 +36207,7 @@
kinetics = Arrhenius(A=(0.00582,'cm^3/(mol*s)'), n=4.34, Ea=(108.366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_methyl
""",
@@ -36220,7 +36220,7 @@
kinetics = Arrhenius(A=(0.000963,'cm^3/(mol*s)'), n=4.34, Ea=(91.6714,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cs
""",
@@ -36233,7 +36233,7 @@
kinetics = Arrhenius(A=(0.00131,'cm^3/(mol*s)'), n=4.34, Ea=(80.7094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/NonDeC
""",
@@ -36246,7 +36246,7 @@
kinetics = Arrhenius(A=(0.00155,'cm^3/(mol*s)'), n=4.34, Ea=(76.1906,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs3
""",
@@ -36259,7 +36259,7 @@
kinetics = Arrhenius(A=(0.025,'cm^3/(mol*s)'), n=4.34, Ea=(145.645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cd
""",
@@ -36272,7 +36272,7 @@
kinetics = Arrhenius(A=(0.00908,'cm^3/(mol*s)'), n=4.34, Ea=(133.762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCs
""",
@@ -36285,7 +36285,7 @@
kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(129.244,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCs2
""",
@@ -36298,7 +36298,7 @@
kinetics = Arrhenius(A=(0.0297,'cm^3/(mol*s)'), n=4.34, Ea=(171.962,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCd
""",
@@ -36311,7 +36311,7 @@
kinetics = Arrhenius(A=(0.00157,'cm^3/(mol*s)'), n=4.34, Ea=(80.3328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCdCs
""",
@@ -36324,7 +36324,7 @@
kinetics = Arrhenius(A=(0.00636,'cm^3/(mol*s)'), n=4.34, Ea=(140.624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Ct
""",
@@ -36337,7 +36337,7 @@
kinetics = Arrhenius(A=(0.00246,'cm^3/(mol*s)'), n=4.34, Ea=(127.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCs
""",
@@ -36350,7 +36350,7 @@
kinetics = Arrhenius(A=(0.00109,'cm^3/(mol*s)'), n=4.34, Ea=(125.646,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCs2
""",
@@ -36363,7 +36363,7 @@
kinetics = Arrhenius(A=(0.00902,'cm^3/(mol*s)'), n=4.34, Ea=(63.5131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCt
""",
@@ -36376,7 +36376,7 @@
kinetics = Arrhenius(A=(0.000428,'cm^3/(mol*s)'), n=4.34, Ea=(61.0446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCtCs
""",
@@ -36389,7 +36389,7 @@
kinetics = Arrhenius(A=(0.0116,'cm^3/(mol*s)'), n=4.34, Ea=(134.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cb
""",
@@ -36402,7 +36402,7 @@
kinetics = Arrhenius(A=(0.00573,'cm^3/(mol*s)'), n=4.34, Ea=(123.872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbCs
""",
@@ -36415,7 +36415,7 @@
kinetics = Arrhenius(A=(0.00033,'cm^3/(mol*s)'), n=4.34, Ea=(125.478,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCs2
""",
@@ -36428,7 +36428,7 @@
kinetics = Arrhenius(A=(0.00627,'cm^3/(mol*s)'), n=4.34, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;Cd_pri_rad
""",
@@ -36441,7 +36441,7 @@
kinetics = Arrhenius(A=(0.00344,'cm^3/(mol*s)'), n=4.34, Ea=(18.0749,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS_pri;Cd_rad/Ct
""",
@@ -36454,7 +36454,7 @@
kinetics = Arrhenius(A=(0.00417,'cm^3/(mol*s)'), n=4.34, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeC
""",
@@ -36467,7 +36467,7 @@
kinetics = Arrhenius(A=(0.0029,'cm^3/(mol*s)'), n=4.34, Ea=(67.2369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Cd
""",
@@ -36480,7 +36480,7 @@
kinetics = Arrhenius(A=(0.00798,'cm^3/(mol*s)'), n=4.34, Ea=(-21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;Cb_rad
""",
@@ -36493,7 +36493,7 @@
kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(114.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;Cd_Cdd_rad/H
""",
@@ -36506,7 +36506,7 @@
kinetics = Arrhenius(A=(0.000612,'cm^3/(mol*s)'), n=4.34, Ea=(115.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/S
""",
@@ -36519,7 +36519,7 @@
kinetics = Arrhenius(A=(0.00202,'cm^3/(mol*s)'), n=4.34, Ea=(104.098,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CsS
""",
@@ -36532,7 +36532,7 @@
kinetics = Arrhenius(A=(0.00137,'cm^3/(mol*s)'), n=4.34, Ea=(94.0145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs2S
""",
@@ -36545,7 +36545,7 @@
kinetics = Arrhenius(A=(0.00454,'cm^3/(mol*s)'), n=4.34, Ea=(91.8806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/CS
""",
@@ -36558,7 +36558,7 @@
kinetics = Arrhenius(A=(0.00829,'cm^3/(mol*s)'), n=4.34, Ea=(80.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSCs
""",
@@ -36571,7 +36571,7 @@
kinetics = Arrhenius(A=(0.00449,'cm^3/(mol*s)'), n=4.34, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCs2
""",
@@ -36584,7 +36584,7 @@
kinetics = Arrhenius(A=(0.00357,'cm^3/(mol*s)'), n=4.34, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeS
""",
@@ -36597,7 +36597,7 @@
kinetics = Arrhenius(A=(0.0251,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/CS
""",
@@ -36610,7 +36610,7 @@
kinetics = Arrhenius(A=(0.00783,'cm^3/(mol*s)'), n=4.34, Ea=(150.457,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdS
""",
@@ -36623,7 +36623,7 @@
kinetics = Arrhenius(A=(0.00118,'cm^3/(mol*s)'), n=4.34, Ea=(145.98,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCsS
""",
@@ -36636,7 +36636,7 @@
kinetics = Arrhenius(A=(0.0186,'cm^3/(mol*s)'), n=4.34, Ea=(198.447,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSS
""",
@@ -36649,7 +36649,7 @@
kinetics = Arrhenius(A=(0.00579,'cm^3/(mol*s)'), n=4.34, Ea=(197.192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCsS
""",
@@ -36662,7 +36662,7 @@
kinetics = Arrhenius(A=(0.00397,'cm^3/(mol*s)'), n=4.34, Ea=(133.972,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtS
""",
@@ -36675,7 +36675,7 @@
kinetics = Arrhenius(A=(0.00184,'cm^3/(mol*s)'), n=4.34, Ea=(129.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCsS
""",
@@ -36688,7 +36688,7 @@
kinetics = Arrhenius(A=(0.00188,'cm^3/(mol*s)'), n=4.34, Ea=(137.946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbS
""",
@@ -36701,7 +36701,7 @@
kinetics = Arrhenius(A=(0.000795,'cm^3/(mol*s)'), n=4.34, Ea=(127.068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCsS
""",
@@ -36714,7 +36714,7 @@
kinetics = Arrhenius(A=(0.0216,'cm^3/(mol*s)'), n=4.34, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;CS_pri_rad
""",
@@ -36727,7 +36727,7 @@
kinetics = Arrhenius(A=(0.0162,'cm^3/(mol*s)'), n=4.34, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cs
""",
@@ -36740,7 +36740,7 @@
kinetics = Arrhenius(A=(0.00906,'cm^3/(mol*s)'), n=4.34, Ea=(86.7343,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cd
""",
@@ -36753,7 +36753,7 @@
kinetics = Arrhenius(A=(0.0253,'cm^3/(mol*s)'), n=4.34, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Ct
""",
@@ -36766,7 +36766,7 @@
kinetics = Arrhenius(A=(0.216,'cm^3/(mol*s)'), n=4.34, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;H_rad
""",
@@ -36779,7 +36779,7 @@
kinetics = Arrhenius(A=(0.00512,'cm^3/(mol*s)'), n=4.34, Ea=(21.6313,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_methyl
""",
@@ -36792,7 +36792,7 @@
kinetics = Arrhenius(A=(0.000879,'cm^3/(mol*s)'), n=4.34, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cs
""",
@@ -36805,7 +36805,7 @@
kinetics = Arrhenius(A=(0.00124,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/NonDeC
""",
@@ -36818,7 +36818,7 @@
kinetics = Arrhenius(A=(0.00152,'cm^3/(mol*s)'), n=4.34, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs3
""",
@@ -36831,7 +36831,7 @@
kinetics = Arrhenius(A=(0.0278,'cm^3/(mol*s)'), n=4.34, Ea=(67.3624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cd
""",
@@ -36844,7 +36844,7 @@
kinetics = Arrhenius(A=(0.0105,'cm^3/(mol*s)'), n=4.34, Ea=(74.8936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCs
""",
@@ -36857,7 +36857,7 @@
kinetics = Arrhenius(A=(0.00199,'cm^3/(mol*s)'), n=4.34, Ea=(76.9856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCs2
""",
@@ -36870,7 +36870,7 @@
kinetics = Arrhenius(A=(0.0418,'cm^3/(mol*s)'), n=4.34, Ea=(109.621,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCd
""",
@@ -36883,7 +36883,7 @@
kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.34, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCdCs
""",
@@ -36896,7 +36896,7 @@
kinetics = Arrhenius(A=(0.00707,'cm^3/(mol*s)'), n=4.34, Ea=(53.8899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Ct
""",
@@ -36909,7 +36909,7 @@
kinetics = Arrhenius(A=(0.00284,'cm^3/(mol*s)'), n=4.34, Ea=(58.1576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCs
""",
@@ -36922,7 +36922,7 @@
kinetics = Arrhenius(A=(0.0013,'cm^3/(mol*s)'), n=4.34, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCs2
""",
@@ -36935,7 +36935,7 @@
kinetics = Arrhenius(A=(0.0127,'cm^3/(mol*s)'), n=4.34, Ea=(85.3536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCt
""",
@@ -36948,7 +36948,7 @@
kinetics = Arrhenius(A=(0.000624,'cm^3/(mol*s)'), n=4.34, Ea=(89.956,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCtCs
""",
@@ -36961,7 +36961,7 @@
kinetics = Arrhenius(A=(0.0129,'cm^3/(mol*s)'), n=4.34, Ea=(58.576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cb
""",
@@ -36974,7 +36974,7 @@
kinetics = Arrhenius(A=(0.00661,'cm^3/(mol*s)'), n=4.34, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbCs
""",
@@ -36987,7 +36987,7 @@
kinetics = Arrhenius(A=(0.000395,'cm^3/(mol*s)'), n=4.34, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCs2
""",
@@ -37000,7 +37000,7 @@
kinetics = Arrhenius(A=(0.00552,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;Cd_pri_rad
""",
@@ -37013,7 +37013,7 @@
kinetics = Arrhenius(A=(0.0038,'cm^3/(mol*s)'), n=4.34, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeC
""",
@@ -37026,7 +37026,7 @@
kinetics = Arrhenius(A=(0.000699,'cm^3/(mol*s)'), n=4.34, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Ct
""",
@@ -37039,7 +37039,7 @@
kinetics = Arrhenius(A=(0.00255,'cm^3/(mol*s)'), n=4.34, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Cd
""",
@@ -37052,7 +37052,7 @@
kinetics = Arrhenius(A=(0.00702,'cm^3/(mol*s)'), n=4.34, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;Cb_rad
""",
@@ -37065,7 +37065,7 @@
kinetics = Arrhenius(A=(0.0157,'cm^3/(mol*s)'), n=4.34, Ea=(56.484,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;Cd_Cdd_rad/H
""",
@@ -37078,7 +37078,7 @@
kinetics = Arrhenius(A=(0.00205,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/S
""",
@@ -37091,7 +37091,7 @@
kinetics = Arrhenius(A=(0.007,'cm^3/(mol*s)'), n=4.34, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CsS
""",
@@ -37104,7 +37104,7 @@
kinetics = Arrhenius(A=(0.00495,'cm^3/(mol*s)'), n=4.34, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs2S
""",
@@ -37117,7 +37117,7 @@
kinetics = Arrhenius(A=(0.0167,'cm^3/(mol*s)'), n=4.34, Ea=(82.0064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/CS
""",
@@ -37130,7 +37130,7 @@
kinetics = Arrhenius(A=(0.0317,'cm^3/(mol*s)'), n=4.34, Ea=(94.14,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSCs
""",
@@ -37143,7 +37143,7 @@
kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(104.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCs2
""",
@@ -37156,7 +37156,7 @@
kinetics = Arrhenius(A=(0.0132,'cm^3/(mol*s)'), n=4.34, Ea=(3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeS
""",
@@ -37169,7 +37169,7 @@
kinetics = Arrhenius(A=(0.0221,'cm^3/(mol*s)'), n=4.34, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/CS
""",
@@ -37182,7 +37182,7 @@
kinetics = Arrhenius(A=(0.0331,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdS
""",
@@ -37195,7 +37195,7 @@
kinetics = Arrhenius(A=(0.00519,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCsS
""",
@@ -37208,7 +37208,7 @@
kinetics = Arrhenius(A=(0.26,'cm^3/(mol*s)'), n=4.34, Ea=(122.591,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSS
""",
@@ -37221,7 +37221,7 @@
kinetics = Arrhenius(A=(0.0843,'cm^3/(mol*s)'), n=4.34, Ea=(128.03,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCsS
""",
@@ -37234,7 +37234,7 @@
kinetics = Arrhenius(A=(0.0168,'cm^3/(mol*s)'), n=4.34, Ea=(74.4752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtS
""",
@@ -37247,7 +37247,7 @@
kinetics = Arrhenius(A=(0.00806,'cm^3/(mol*s)'), n=4.34, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCsS
""",
@@ -37260,7 +37260,7 @@
kinetics = Arrhenius(A=(0.00793,'cm^3/(mol*s)'), n=4.34, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbS
""",
@@ -37273,7 +37273,7 @@
kinetics = Arrhenius(A=(0.00349,'cm^3/(mol*s)'), n=4.34, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCsS
""",
@@ -37286,7 +37286,7 @@
kinetics = Arrhenius(A=(0.019,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;CS_pri_rad
""",
@@ -37299,7 +37299,7 @@
kinetics = Arrhenius(A=(0.0148,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Cs
""",
@@ -37312,7 +37312,7 @@
kinetics = Arrhenius(A=(0.0227,'cm^3/(mol*s)'), n=4.34, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;CS_rad/S
""",
@@ -37325,7 +37325,7 @@
kinetics = Arrhenius(A=(0.0223,'cm^3/(mol*s)'), n=4.34, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Ct
""",
@@ -37338,7 +37338,7 @@
kinetics = Arrhenius(A=(0.26,'cm^3/(mol*s)'), n=4.34, Ea=(85.7302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;H_rad
""",
@@ -37351,7 +37351,7 @@
kinetics = Arrhenius(A=(0.00615,'cm^3/(mol*s)'), n=4.34, Ea=(147.193,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_methyl
""",
@@ -37364,7 +37364,7 @@
kinetics = Arrhenius(A=(0.00106,'cm^3/(mol*s)'), n=4.34, Ea=(130.499,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cs
""",
@@ -37377,7 +37377,7 @@
kinetics = Arrhenius(A=(0.00149,'cm^3/(mol*s)'), n=4.34, Ea=(119.537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/NonDeC
""",
@@ -37390,7 +37390,7 @@
kinetics = Arrhenius(A=(0.00183,'cm^3/(mol*s)'), n=4.34, Ea=(115.018,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs3
""",
@@ -37403,7 +37403,7 @@
kinetics = Arrhenius(A=(0.0334,'cm^3/(mol*s)'), n=4.34, Ea=(184.473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cd
""",
@@ -37416,7 +37416,7 @@
kinetics = Arrhenius(A=(0.0126,'cm^3/(mol*s)'), n=4.34, Ea=(172.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCs
""",
@@ -37429,7 +37429,7 @@
kinetics = Arrhenius(A=(0.00239,'cm^3/(mol*s)'), n=4.34, Ea=(168.071,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCs2
""",
@@ -37442,7 +37442,7 @@
kinetics = Arrhenius(A=(0.0502,'cm^3/(mol*s)'), n=4.34, Ea=(210.79,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCd
""",
@@ -37455,7 +37455,7 @@
kinetics = Arrhenius(A=(0.00275,'cm^3/(mol*s)'), n=4.34, Ea=(111.671,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCdCs
""",
@@ -37468,7 +37468,7 @@
kinetics = Arrhenius(A=(0.0085,'cm^3/(mol*s)'), n=4.34, Ea=(179.452,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Ct
""",
@@ -37481,7 +37481,7 @@
kinetics = Arrhenius(A=(0.00341,'cm^3/(mol*s)'), n=4.34, Ea=(166.607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCs
""",
@@ -37494,7 +37494,7 @@
kinetics = Arrhenius(A=(0.00157,'cm^3/(mol*s)'), n=4.34, Ea=(164.473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCs2
""",
@@ -37507,7 +37507,7 @@
kinetics = Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(102.341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCt
""",
@@ -37520,7 +37520,7 @@
kinetics = Arrhenius(A=(0.00075,'cm^3/(mol*s)'), n=4.34, Ea=(99.8721,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCtCs
""",
@@ -37533,7 +37533,7 @@
kinetics = Arrhenius(A=(0.0155,'cm^3/(mol*s)'), n=4.34, Ea=(173.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cb
""",
@@ -37546,7 +37546,7 @@
kinetics = Arrhenius(A=(0.00794,'cm^3/(mol*s)'), n=4.34, Ea=(162.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbCs
""",
@@ -37559,7 +37559,7 @@
kinetics = Arrhenius(A=(0.000475,'cm^3/(mol*s)'), n=4.34, Ea=(164.306,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCs2
""",
@@ -37572,7 +37572,7 @@
kinetics = Arrhenius(A=(0.00663,'cm^3/(mol*s)'), n=4.34, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;Cd_pri_rad
""",
@@ -37585,7 +37585,7 @@
kinetics = Arrhenius(A=(0.00457,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeC
""",
@@ -37598,7 +37598,7 @@
kinetics = Arrhenius(A=(0.00306,'cm^3/(mol*s)'), n=4.34, Ea=(106.064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Cd
""",
@@ -37611,7 +37611,7 @@
kinetics = Arrhenius(A=(0.00068,'cm^3/(mol*s)'), n=4.34, Ea=(28.7441,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Ct
""",
@@ -37624,7 +37624,7 @@
kinetics = Arrhenius(A=(0.00844,'cm^3/(mol*s)'), n=4.34, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;Cb_rad
""",
@@ -37637,7 +37637,7 @@
kinetics = Arrhenius(A=(0.0189,'cm^3/(mol*s)'), n=4.34, Ea=(153.427,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;Cd_Cdd_rad/H
""",
@@ -37650,7 +37650,7 @@
kinetics = Arrhenius(A=(0.00246,'cm^3/(mol*s)'), n=4.34, Ea=(154.808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/S
""",
@@ -37663,7 +37663,7 @@
kinetics = Arrhenius(A=(0.00841,'cm^3/(mol*s)'), n=4.34, Ea=(142.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CsS
""",
@@ -37676,7 +37676,7 @@
kinetics = Arrhenius(A=(0.00595,'cm^3/(mol*s)'), n=4.34, Ea=(132.842,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs2S
""",
@@ -37689,7 +37689,7 @@
kinetics = Arrhenius(A=(0.0201,'cm^3/(mol*s)'), n=4.34, Ea=(130.708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/CS
""",
@@ -37702,7 +37702,7 @@
kinetics = Arrhenius(A=(0.0381,'cm^3/(mol*s)'), n=4.34, Ea=(119.37,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSCs
""",
@@ -37715,7 +37715,7 @@
kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=4.34, Ea=(110.332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCs2
""",
@@ -37728,7 +37728,7 @@
kinetics = Arrhenius(A=(0.0158,'cm^3/(mol*s)'), n=4.34, Ea=(76.6927,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeS
""",
@@ -37741,7 +37741,7 @@
kinetics = Arrhenius(A=(0.0265,'cm^3/(mol*s)'), n=4.34, Ea=(58.827,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/CS
""",
@@ -37754,7 +37754,7 @@
kinetics = Arrhenius(A=(0.0398,'cm^3/(mol*s)'), n=4.34, Ea=(189.284,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdS
""",
@@ -37767,7 +37767,7 @@
kinetics = Arrhenius(A=(0.00623,'cm^3/(mol*s)'), n=4.34, Ea=(184.807,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCsS
""",
@@ -37780,7 +37780,7 @@
kinetics = Arrhenius(A=(0.313,'cm^3/(mol*s)'), n=4.34, Ea=(237.275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSS
""",
@@ -37793,7 +37793,7 @@
kinetics = Arrhenius(A=(0.101,'cm^3/(mol*s)'), n=4.34, Ea=(236.019,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCsS
""",
@@ -37806,7 +37806,7 @@
kinetics = Arrhenius(A=(0.0202,'cm^3/(mol*s)'), n=4.34, Ea=(172.799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtS
""",
@@ -37819,7 +37819,7 @@
kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.34, Ea=(168.197,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCsS
""",
@@ -37832,7 +37832,7 @@
kinetics = Arrhenius(A=(0.00953,'cm^3/(mol*s)'), n=4.34, Ea=(176.774,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbS
""",
@@ -37845,7 +37845,7 @@
kinetics = Arrhenius(A=(0.00419,'cm^3/(mol*s)'), n=4.34, Ea=(165.896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCsS
""",
@@ -37858,7 +37858,7 @@
kinetics = Arrhenius(A=(0.0229,'cm^3/(mol*s)'), n=4.34, Ea=(49.4967,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;CS_pri_rad
""",
@@ -37871,7 +37871,7 @@
kinetics = Arrhenius(A=(0.0178,'cm^3/(mol*s)'), n=4.34, Ea=(53.0113,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cs
""",
@@ -37884,7 +37884,7 @@
kinetics = Arrhenius(A=(0.0272,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;CS_rad/S
""",
@@ -37897,7 +37897,7 @@
kinetics = Arrhenius(A=(0.00958,'cm^3/(mol*s)'), n=4.34, Ea=(125.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cd
""",
@@ -37910,7 +37910,7 @@
kinetics = Arrhenius(A=(0.000598,'cm^3/(mol*s)'), n=4.34, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Ct
""",
@@ -37923,7 +37923,7 @@
kinetics = Arrhenius(A=(26000,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;H_rad
""",
@@ -37936,7 +37936,7 @@
kinetics = Arrhenius(A=(470,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_methyl
""",
@@ -37949,7 +37949,7 @@
kinetics = Arrhenius(A=(33.4,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H2/Cs
""",
@@ -37962,7 +37962,7 @@
kinetics = Arrhenius(A=(0.000719,'cm^3/(mol*s)'), n=4.34, Ea=(67.5716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Ct
""",
@@ -37975,7 +37975,7 @@
kinetics = Arrhenius(A=(67.6,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/NonDeC
""",
@@ -37988,7 +37988,7 @@
kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/Cs3
""",
@@ -38001,7 +38001,7 @@
kinetics = Arrhenius(A=(620,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;Cd_pri_rad
""",
@@ -38014,7 +38014,7 @@
kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeC
""",
@@ -38027,7 +38027,7 @@
kinetics = Arrhenius(A=(220,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;Cd_rad/Cd
""",
@@ -38040,7 +38040,7 @@
kinetics = Arrhenius(A=(38.6,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;Cd_rad/Ct
""",
@@ -38053,7 +38053,7 @@
kinetics = Arrhenius(A=(484,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H2/Cd
""",
@@ -38066,7 +38066,7 @@
kinetics = Arrhenius(A=(232,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CdCs
""",
@@ -38079,7 +38079,7 @@
kinetics = Arrhenius(A=(40.2,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/CdCs2
""",
@@ -38092,7 +38092,7 @@
kinetics = Arrhenius(A=(318,'cm^3/(mol*s)'), n=3.06, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CdCd
""",
@@ -38105,7 +38105,7 @@
kinetics = Arrhenius(A=(17.04,'cm^3/(mol*s)'), n=3.06, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/CdCdCs
""",
@@ -38118,7 +38118,7 @@
kinetics = Arrhenius(A=(226,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H2/Ct
""",
@@ -38131,7 +38131,7 @@
kinetics = Arrhenius(A=(79.4,'cm^3/(mol*s)'), n=3.06, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CtCs
""",
@@ -38144,7 +38144,7 @@
kinetics = Arrhenius(A=(25.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/CtCs2
""",
@@ -38157,7 +38157,7 @@
kinetics = Arrhenius(A=(79.8,'cm^3/(mol*s)'), n=3.06, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CtCt
""",
@@ -38170,7 +38170,7 @@
kinetics = Arrhenius(A=(6.28,'cm^3/(mol*s)'), n=3.06, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/CtCtCs
""",
@@ -38183,7 +38183,7 @@
kinetics = Arrhenius(A=(866,'cm^3/(mol*s)'), n=3.06, Ea=(-13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;Cb_rad
""",
@@ -38196,7 +38196,7 @@
kinetics = Arrhenius(A=(167.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H2/Cb
""",
@@ -38209,7 +38209,7 @@
kinetics = Arrhenius(A=(25.8,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CbCs
""",
@@ -38222,7 +38222,7 @@
kinetics = Arrhenius(A=(10.78,'cm^3/(mol*s)'), n=3.06, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/CbCs2
""",
@@ -38235,7 +38235,7 @@
kinetics = Arrhenius(A=(59,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H2/S
""",
@@ -38248,7 +38248,7 @@
kinetics = Arrhenius(A=(127,'cm^3/(mol*s)'), n=3.06, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CsS
""",
@@ -38261,7 +38261,7 @@
kinetics = Arrhenius(A=(39.6,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/Cs2S
""",
@@ -38274,7 +38274,7 @@
kinetics = Arrhenius(A=(118.8,'cm^3/(mol*s)'), n=3.06, Ea=(49.3712,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H2/CS
""",
@@ -38287,7 +38287,7 @@
kinetics = Arrhenius(A=(95.2,'cm^3/(mol*s)'), n=3.06, Ea=(55.2288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CSCs
""",
@@ -38300,7 +38300,7 @@
kinetics = Arrhenius(A=(62.6,'cm^3/(mol*s)'), n=3.06, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/CSCs2
""",
@@ -38313,7 +38313,7 @@
kinetics = Arrhenius(A=(362,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeS
""",
@@ -38326,7 +38326,7 @@
kinetics = Arrhenius(A=(230,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;Cd_rad/CS
""",
@@ -38339,7 +38339,7 @@
kinetics = Arrhenius(A=(121.6,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CdS
""",
@@ -38352,7 +38352,7 @@
kinetics = Arrhenius(A=(28.6,'cm^3/(mol*s)'), n=3.06, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/CdCsS
""",
@@ -38365,7 +38365,7 @@
kinetics = Arrhenius(A=(260,'cm^3/(mol*s)'), n=3.06, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CSS
""",
@@ -38378,7 +38378,7 @@
kinetics = Arrhenius(A=(102.6,'cm^3/(mol*s)'), n=3.06, Ea=(85.772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/CSCsS
""",
@@ -38391,7 +38391,7 @@
kinetics = Arrhenius(A=(182.8,'cm^3/(mol*s)'), n=3.06, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CtS
""",
@@ -38404,7 +38404,7 @@
kinetics = Arrhenius(A=(59.8,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/CtCsS
""",
@@ -38417,7 +38417,7 @@
kinetics = Arrhenius(A=(82.2,'cm^3/(mol*s)'), n=3.06, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/H/CbS
""",
@@ -38430,7 +38430,7 @@
kinetics = Arrhenius(A=(21.8,'cm^3/(mol*s)'), n=3.06, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;C_rad/CbCsS
""",
@@ -38443,7 +38443,7 @@
kinetics = Arrhenius(A=(1288,'cm^3/(mol*s)'), n=3.06, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;CS_pri_rad
""",
@@ -38456,7 +38456,7 @@
kinetics = Arrhenius(A=(796,'cm^3/(mol*s)'), n=3.06, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;CS_rad/Cs
""",
@@ -38469,7 +38469,7 @@
kinetics = Arrhenius(A=(480,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;CS_rad/S
""",
@@ -38482,7 +38482,7 @@
kinetics = Arrhenius(A=(17500,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;H_rad
""",
@@ -38495,7 +38495,7 @@
kinetics = Arrhenius(A=(316,'cm^3/(mol*s)'), n=3.06, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_methyl
""",
@@ -38508,7 +38508,7 @@
kinetics = Arrhenius(A=(20.8,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cs
""",
@@ -38521,7 +38521,7 @@
kinetics = Arrhenius(A=(39.1,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/NonDeC
""",
@@ -38534,7 +38534,7 @@
kinetics = Arrhenius(A=(138,'cm^3/(mol*s)'), n=3.06, Ea=(-13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs3
""",
@@ -38547,7 +38547,7 @@
kinetics = Arrhenius(A=(417,'cm^3/(mol*s)'), n=3.06, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;Cd_pri_rad
""",
@@ -38560,7 +38560,7 @@
kinetics = Arrhenius(A=(161,'cm^3/(mol*s)'), n=3.06, Ea=(-12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeC
""",
@@ -38573,7 +38573,7 @@
kinetics = Arrhenius(A=(148,'cm^3/(mol*s)'), n=3.06, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Cd
""",
@@ -38586,7 +38586,7 @@
kinetics = Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Ct
""",
@@ -38599,7 +38599,7 @@
kinetics = Arrhenius(A=(434,'cm^3/(mol*s)'), n=3.06, Ea=(23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cd
""",
@@ -38612,7 +38612,7 @@
kinetics = Arrhenius(A=(193,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCs
""",
@@ -38625,7 +38625,7 @@
kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCs2
""",
@@ -38638,7 +38638,7 @@
kinetics = Arrhenius(A=(381,'cm^3/(mol*s)'), n=3.06, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCd
""",
@@ -38651,7 +38651,7 @@
kinetics = Arrhenius(A=(18.9,'cm^3/(mol*s)'), n=3.06, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCdCs
""",
@@ -38664,7 +38664,7 @@
kinetics = Arrhenius(A=(189,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Ct
""",
@@ -38677,7 +38677,7 @@
kinetics = Arrhenius(A=(61.4,'cm^3/(mol*s)'), n=3.06, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCs
""",
@@ -38690,7 +38690,7 @@
kinetics = Arrhenius(A=(18.4,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCs2
""",
@@ -38703,7 +38703,7 @@
kinetics = Arrhenius(A=(82.4,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCt
""",
@@ -38716,7 +38716,7 @@
kinetics = Arrhenius(A=(6.02,'cm^3/(mol*s)'), n=3.06, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCtCs
""",
@@ -38729,7 +38729,7 @@
kinetics = Arrhenius(A=(583,'cm^3/(mol*s)'), n=3.06, Ea=(-15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;Cb_rad
""",
@@ -38742,7 +38742,7 @@
kinetics = Arrhenius(A=(150,'cm^3/(mol*s)'), n=3.06, Ea=(11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cb
""",
@@ -38755,7 +38755,7 @@
kinetics = Arrhenius(A=(21.5,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbCs
""",
@@ -38768,7 +38768,7 @@
kinetics = Arrhenius(A=(8.33,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCs2
""",
@@ -38781,7 +38781,7 @@
kinetics = Arrhenius(A=(42.9,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/S
""",
@@ -38794,7 +38794,7 @@
kinetics = Arrhenius(A=(85.5,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CsS
""",
@@ -38807,7 +38807,7 @@
kinetics = Arrhenius(A=(24.8,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs2S
""",
@@ -38820,7 +38820,7 @@
kinetics = Arrhenius(A=(232,'cm^3/(mol*s)'), n=3.06, Ea=(37.656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/CS
""",
@@ -38833,7 +38833,7 @@
kinetics = Arrhenius(A=(172,'cm^3/(mol*s)'), n=3.06, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSCs
""",
@@ -38846,7 +38846,7 @@
kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(52.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCs2
""",
@@ -38859,7 +38859,7 @@
kinetics = Arrhenius(A=(263,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeS
""",
@@ -38872,7 +38872,7 @@
kinetics = Arrhenius(A=(155,'cm^3/(mol*s)'), n=3.06, Ea=(33.8904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/CS
""",
@@ -38885,7 +38885,7 @@
kinetics = Arrhenius(A=(118,'cm^3/(mol*s)'), n=3.06, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdS
""",
@@ -38898,7 +38898,7 @@
kinetics = Arrhenius(A=(25.8,'cm^3/(mol*s)'), n=3.06, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCsS
""",
@@ -38911,7 +38911,7 @@
kinetics = Arrhenius(A=(549,'cm^3/(mol*s)'), n=3.06, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSS
""",
@@ -38924,7 +38924,7 @@
kinetics = Arrhenius(A=(200,'cm^3/(mol*s)'), n=3.06, Ea=(73.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCsS
""",
@@ -38937,7 +38937,7 @@
kinetics = Arrhenius(A=(164,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtS
""",
@@ -38950,7 +38950,7 @@
kinetics = Arrhenius(A=(49.8,'cm^3/(mol*s)'), n=3.06, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCsS
""",
@@ -38963,7 +38963,7 @@
kinetics = Arrhenius(A=(79.6,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbS
""",
@@ -38976,7 +38976,7 @@
kinetics = Arrhenius(A=(19.6,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCsS
""",
@@ -38989,7 +38989,7 @@
kinetics = Arrhenius(A=(497,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/Cs
""",
@@ -39002,7 +39002,7 @@
kinetics = Arrhenius(A=(348,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/S
""",
@@ -39015,7 +39015,7 @@
kinetics = Arrhenius(A=(24000,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;H_rad
""",
@@ -39028,7 +39028,7 @@
kinetics = Arrhenius(A=(433,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_methyl
""",
@@ -39041,7 +39041,7 @@
kinetics = Arrhenius(A=(28.9,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cs
""",
@@ -39054,7 +39054,7 @@
kinetics = Arrhenius(A=(54.9,'cm^3/(mol*s)'), n=3.06, Ea=(-12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/NonDeC
""",
@@ -39067,7 +39067,7 @@
kinetics = Arrhenius(A=(197,'cm^3/(mol*s)'), n=3.06, Ea=(-20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs3
""",
@@ -39080,7 +39080,7 @@
kinetics = Arrhenius(A=(571,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;Cd_pri_rad
""",
@@ -39093,7 +39093,7 @@
kinetics = Arrhenius(A=(224,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeC
""",
@@ -39106,7 +39106,7 @@
kinetics = Arrhenius(A=(203,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Cd
""",
@@ -39119,7 +39119,7 @@
kinetics = Arrhenius(A=(35.7,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Ct
""",
@@ -39132,7 +39132,7 @@
kinetics = Arrhenius(A=(340,'cm^3/(mol*s)'), n=3.06, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cd
""",
@@ -39145,7 +39145,7 @@
kinetics = Arrhenius(A=(152,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCs
""",
@@ -39158,7 +39158,7 @@
kinetics = Arrhenius(A=(24.8,'cm^3/(mol*s)'), n=3.06, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCs2
""",
@@ -39171,7 +39171,7 @@
kinetics = Arrhenius(A=(170,'cm^3/(mol*s)'), n=3.06, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCd
""",
@@ -39184,7 +39184,7 @@
kinetics = Arrhenius(A=(8.52,'cm^3/(mol*s)'), n=3.06, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCdCs
""",
@@ -39197,7 +39197,7 @@
kinetics = Arrhenius(A=(227,'cm^3/(mol*s)'), n=3.06, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Ct
""",
@@ -39210,7 +39210,7 @@
kinetics = Arrhenius(A=(74.6,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCs
""",
@@ -39223,7 +39223,7 @@
kinetics = Arrhenius(A=(22.6,'cm^3/(mol*s)'), n=3.06, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCs2
""",
@@ -39236,7 +39236,7 @@
kinetics = Arrhenius(A=(86.7,'cm^3/(mol*s)'), n=3.06, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCt
""",
@@ -39249,7 +39249,7 @@
kinetics = Arrhenius(A=(6.41,'cm^3/(mol*s)'), n=3.06, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCtCs
""",
@@ -39262,7 +39262,7 @@
kinetics = Arrhenius(A=(799,'cm^3/(mol*s)'), n=3.06, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;Cb_rad
""",
@@ -39275,7 +39275,7 @@
kinetics = Arrhenius(A=(118,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cb
""",
@@ -39288,7 +39288,7 @@
kinetics = Arrhenius(A=(17,'cm^3/(mol*s)'), n=3.06, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbCs
""",
@@ -39301,7 +39301,7 @@
kinetics = Arrhenius(A=(6.66,'cm^3/(mol*s)'), n=3.06, Ea=(-2.9288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCs2
""",
@@ -39314,7 +39314,7 @@
kinetics = Arrhenius(A=(64.9,'cm^3/(mol*s)'), n=3.06, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/S
""",
@@ -39327,7 +39327,7 @@
kinetics = Arrhenius(A=(131,'cm^3/(mol*s)'), n=3.06, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CsS
""",
@@ -39340,7 +39340,7 @@
kinetics = Arrhenius(A=(38.3,'cm^3/(mol*s)'), n=3.06, Ea=(-14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs2S
""",
@@ -39353,7 +39353,7 @@
kinetics = Arrhenius(A=(109,'cm^3/(mol*s)'), n=3.06, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/CS
""",
@@ -39366,7 +39366,7 @@
kinetics = Arrhenius(A=(82,'cm^3/(mol*s)'), n=3.06, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSCs
""",
@@ -39379,7 +39379,7 @@
kinetics = Arrhenius(A=(50.6,'cm^3/(mol*s)'), n=3.06, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCs2
""",
@@ -39392,7 +39392,7 @@
kinetics = Arrhenius(A=(398,'cm^3/(mol*s)'), n=3.06, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeS
""",
@@ -39405,7 +39405,7 @@
kinetics = Arrhenius(A=(212,'cm^3/(mol*s)'), n=3.06, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;Cd_rad/CS
""",
@@ -39418,7 +39418,7 @@
kinetics = Arrhenius(A=(102,'cm^3/(mol*s)'), n=3.06, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdS
""",
@@ -39431,7 +39431,7 @@
kinetics = Arrhenius(A=(22.5,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCsS
""",
@@ -39444,7 +39444,7 @@
kinetics = Arrhenius(A=(285,'cm^3/(mol*s)'), n=3.06, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSS
""",
@@ -39457,7 +39457,7 @@
kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCsS
""",
@@ -39470,7 +39470,7 @@
kinetics = Arrhenius(A=(218,'cm^3/(mol*s)'), n=3.06, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtS
""",
@@ -39483,7 +39483,7 @@
kinetics = Arrhenius(A=(66.8,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCsS
""",
@@ -39496,7 +39496,7 @@
kinetics = Arrhenius(A=(68.6,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbS
""",
@@ -39509,7 +39509,7 @@
kinetics = Arrhenius(A=(17.1,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCsS
""",
@@ -39522,7 +39522,7 @@
kinetics = Arrhenius(A=(1190,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;CS_pri_rad
""",
@@ -39535,7 +39535,7 @@
kinetics = Arrhenius(A=(689,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;CS_rad/Cs
""",
@@ -39548,7 +39548,7 @@
kinetics = Arrhenius(A=(527,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;CS_rad/S
""",
@@ -39561,7 +39561,7 @@
kinetics = Arrhenius(A=(10800,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;H_rad
""",
@@ -39574,7 +39574,7 @@
kinetics = Arrhenius(A=(195,'cm^3/(mol*s)'), n=3.06, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_methyl
""",
@@ -39587,7 +39587,7 @@
kinetics = Arrhenius(A=(8.64,'cm^3/(mol*s)'), n=3.06, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cs
""",
@@ -39600,7 +39600,7 @@
kinetics = Arrhenius(A=(10.9,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/NonDeC
""",
@@ -39613,7 +39613,7 @@
kinetics = Arrhenius(A=(25.9,'cm^3/(mol*s)'), n=3.06, Ea=(-25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/Cs3
""",
@@ -39626,7 +39626,7 @@
kinetics = Arrhenius(A=(258,'cm^3/(mol*s)'), n=3.06, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;Cd_pri_rad
""",
@@ -39639,7 +39639,7 @@
kinetics = Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.06, Ea=(-22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeC
""",
@@ -39652,7 +39652,7 @@
kinetics = Arrhenius(A=(91.6,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;Cd_rad/Cd
""",
@@ -39665,7 +39665,7 @@
kinetics = Arrhenius(A=(16.1,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;Cd_rad/Ct
""",
@@ -39678,7 +39678,7 @@
kinetics = Arrhenius(A=(18.72,'cm^3/(mol*s)'), n=3.06, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cd
""",
@@ -39691,7 +39691,7 @@
kinetics = Arrhenius(A=(5.57,'cm^3/(mol*s)'), n=3.06, Ea=(15.0624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCs
""",
@@ -39704,7 +39704,7 @@
kinetics = Arrhenius(A=(0.602,'cm^3/(mol*s)'), n=3.06, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/CdCs2
""",
@@ -39717,7 +39717,7 @@
kinetics = Arrhenius(A=(1.14,'cm^3/(mol*s)'), n=3.06, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCd
""",
@@ -39730,7 +39730,7 @@
kinetics = Arrhenius(A=(0.0381,'cm^3/(mol*s)'), n=3.06, Ea=(44.3504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/CdCdCs
""",
@@ -39743,7 +39743,7 @@
kinetics = Arrhenius(A=(10.8,'cm^3/(mol*s)'), n=3.06, Ea=(11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Ct
""",
@@ -39756,7 +39756,7 @@
kinetics = Arrhenius(A=(2.36,'cm^3/(mol*s)'), n=3.06, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCs
""",
@@ -39769,7 +39769,7 @@
kinetics = Arrhenius(A=(0.475,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/CtCs2
""",
@@ -39782,7 +39782,7 @@
kinetics = Arrhenius(A=(0.436,'cm^3/(mol*s)'), n=3.06, Ea=(35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCt
""",
@@ -39795,7 +39795,7 @@
kinetics = Arrhenius(A=(0.0214,'cm^3/(mol*s)'), n=3.06, Ea=(35.1456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/CtCtCs
""",
@@ -39808,7 +39808,7 @@
kinetics = Arrhenius(A=(360,'cm^3/(mol*s)'), n=3.06, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;Cb_rad
""",
@@ -39821,7 +39821,7 @@
kinetics = Arrhenius(A=(6.48,'cm^3/(mol*s)'), n=3.06, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cb
""",
@@ -39834,7 +39834,7 @@
kinetics = Arrhenius(A=(0.621,'cm^3/(mol*s)'), n=3.06, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbCs
""",
@@ -39847,7 +39847,7 @@
kinetics = Arrhenius(A=(0.162,'cm^3/(mol*s)'), n=3.06, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/CbCs2
""",
@@ -39860,7 +39860,7 @@
kinetics = Arrhenius(A=(4.42,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H2/S
""",
@@ -39873,7 +39873,7 @@
kinetics = Arrhenius(A=(5.91,'cm^3/(mol*s)'), n=3.06, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CsS
""",
@@ -39886,7 +39886,7 @@
kinetics = Arrhenius(A=(1.15,'cm^3/(mol*s)'), n=3.06, Ea=(-21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/Cs2S
""",
@@ -39899,7 +39899,7 @@
kinetics = Arrhenius(A=(5.38,'cm^3/(mol*s)'), n=3.06, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H2/CS
""",
@@ -39912,7 +39912,7 @@
kinetics = Arrhenius(A=(2.69,'cm^3/(mol*s)'), n=3.06, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSCs
""",
@@ -39925,7 +39925,7 @@
kinetics = Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.06, Ea=(45.1872,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/CSCs2
""",
@@ -39938,7 +39938,7 @@
kinetics = Arrhenius(A=(27.1,'cm^3/(mol*s)'), n=3.06, Ea=(-23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeS
""",
@@ -39951,7 +39951,7 @@
kinetics = Arrhenius(A=(95.5,'cm^3/(mol*s)'), n=3.06, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;Cd_rad/CS
""",
@@ -39964,7 +39964,7 @@
kinetics = Arrhenius(A=(0.845,'cm^3/(mol*s)'), n=3.06, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdS
""",
@@ -39977,7 +39977,7 @@
kinetics = Arrhenius(A=(0.124,'cm^3/(mol*s)'), n=3.06, Ea=(14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/CdCsS
""",
@@ -39990,7 +39990,7 @@
kinetics = Arrhenius(A=(2.12,'cm^3/(mol*s)'), n=3.06, Ea=(60.2496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSS
""",
@@ -40003,7 +40003,7 @@
kinetics = Arrhenius(A=(0.52,'cm^3/(mol*s)'), n=3.06, Ea=(63.5968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/CSCsS
""",
@@ -40016,7 +40016,7 @@
kinetics = Arrhenius(A=(1.57,'cm^3/(mol*s)'), n=3.06, Ea=(19.2464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtS
""",
@@ -40029,7 +40029,7 @@
kinetics = Arrhenius(A=(0.319,'cm^3/(mol*s)'), n=3.06, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/CtCsS
""",
@@ -40042,7 +40042,7 @@
kinetics = Arrhenius(A=(0.571,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbS
""",
@@ -40055,7 +40055,7 @@
kinetics = Arrhenius(A=(0.0945,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;C_rad/CbCsS
""",
@@ -40068,7 +40068,7 @@
kinetics = Arrhenius(A=(535,'cm^3/(mol*s)'), n=3.06, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;CS_pri_rad
""",
@@ -40081,7 +40081,7 @@
kinetics = Arrhenius(A=(206,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;CS_rad/Cs
""",
@@ -40094,7 +40094,7 @@
kinetics = Arrhenius(A=(35.8,'cm^3/(mol*s)'), n=3.06, Ea=(-9.2048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/CS;CS_rad/S
""",
@@ -40107,7 +40107,7 @@
kinetics = Arrhenius(A=(24300,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;H_rad
""",
@@ -40120,7 +40120,7 @@
kinetics = Arrhenius(A=(438,'cm^3/(mol*s)'), n=3.06, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_methyl
""",
@@ -40133,7 +40133,7 @@
kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cs
""",
@@ -40146,7 +40146,7 @@
kinetics = Arrhenius(A=(28.7,'cm^3/(mol*s)'), n=3.06, Ea=(-20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H/NonDeC
""",
@@ -40159,7 +40159,7 @@
kinetics = Arrhenius(A=(74,'cm^3/(mol*s)'), n=3.06, Ea=(-30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs3
""",
@@ -40172,7 +40172,7 @@
kinetics = Arrhenius(A=(577,'cm^3/(mol*s)'), n=3.06, Ea=(-17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;Cd_pri_rad
""",
@@ -40185,7 +40185,7 @@
kinetics = Arrhenius(A=(163,'cm^3/(mol*s)'), n=3.06, Ea=(-24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeC
""",
@@ -40198,7 +40198,7 @@
kinetics = Arrhenius(A=(205,'cm^3/(mol*s)'), n=3.06, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Cd
""",
@@ -40211,7 +40211,7 @@
kinetics = Arrhenius(A=(36.1,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Ct
""",
@@ -40224,7 +40224,7 @@
kinetics = Arrhenius(A=(306,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cd
""",
@@ -40237,7 +40237,7 @@
kinetics = Arrhenius(A=(98.3,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCs
""",
@@ -40250,7 +40250,7 @@
kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=3.06, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCs2
""",
@@ -40263,7 +40263,7 @@
kinetics = Arrhenius(A=(135,'cm^3/(mol*s)'), n=3.06, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCd
""",
@@ -40276,7 +40276,7 @@
kinetics = Arrhenius(A=(4.89,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCdCs
""",
@@ -40289,7 +40289,7 @@
kinetics = Arrhenius(A=(82.4,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Ct
""",
@@ -40302,7 +40302,7 @@
kinetics = Arrhenius(A=(19.5,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCs
""",
@@ -40315,7 +40315,7 @@
kinetics = Arrhenius(A=(4.26,'cm^3/(mol*s)'), n=3.06, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCs2
""",
@@ -40328,7 +40328,7 @@
kinetics = Arrhenius(A=(11.3,'cm^3/(mol*s)'), n=3.06, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCt
""",
@@ -40341,7 +40341,7 @@
kinetics = Arrhenius(A=(0.603,'cm^3/(mol*s)'), n=3.06, Ea=(21.3384,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCtCs
""",
@@ -40354,7 +40354,7 @@
kinetics = Arrhenius(A=(807,'cm^3/(mol*s)'), n=3.06, Ea=(-23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;Cb_rad
""",
@@ -40367,7 +40367,7 @@
kinetics = Arrhenius(A=(106,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cb
""",
@@ -40380,7 +40380,7 @@
kinetics = Arrhenius(A=(11,'cm^3/(mol*s)'), n=3.06, Ea=(-10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CbCs
""",
@@ -40393,7 +40393,7 @@
kinetics = Arrhenius(A=(3.1,'cm^3/(mol*s)'), n=3.06, Ea=(-16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/CbCs2
""",
@@ -40406,7 +40406,7 @@
kinetics = Arrhenius(A=(68.5,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/S
""",
@@ -40419,7 +40419,7 @@
kinetics = Arrhenius(A=(99.4,'cm^3/(mol*s)'), n=3.06, Ea=(-18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CsS
""",
@@ -40432,7 +40432,7 @@
kinetics = Arrhenius(A=(20.9,'cm^3/(mol*s)'), n=3.06, Ea=(-26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs2S
""",
@@ -40445,7 +40445,7 @@
kinetics = Arrhenius(A=(31,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/CS
""",
@@ -40458,7 +40458,7 @@
kinetics = Arrhenius(A=(16.8,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CSCs
""",
@@ -40471,7 +40471,7 @@
kinetics = Arrhenius(A=(7.45,'cm^3/(mol*s)'), n=3.06, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;C_rad/CSCs2
""",
@@ -40484,7 +40484,7 @@
kinetics = Arrhenius(A=(421,'cm^3/(mol*s)'), n=3.06, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeS
""",
@@ -40497,7 +40497,7 @@
kinetics = Arrhenius(A=(214,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;Cd_rad/CS
""",
@@ -40510,7 +40510,7 @@
kinetics = Arrhenius(A=(19300,'cm^3/(mol*s)'), n=3.06, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;H_rad
""",
@@ -40523,7 +40523,7 @@
kinetics = Arrhenius(A=(348,'cm^3/(mol*s)'), n=3.06, Ea=(-0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_methyl
""",
@@ -40536,7 +40536,7 @@
kinetics = Arrhenius(A=(23.2,'cm^3/(mol*s)'), n=3.06, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cs
""",
@@ -40549,7 +40549,7 @@
kinetics = Arrhenius(A=(44.1,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/NonDeC
""",
@@ -40562,7 +40562,7 @@
kinetics = Arrhenius(A=(158,'cm^3/(mol*s)'), n=3.06, Ea=(-19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs3
""",
@@ -40575,7 +40575,7 @@
kinetics = Arrhenius(A=(458,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;Cd_pri_rad
""",
@@ -40588,7 +40588,7 @@
kinetics = Arrhenius(A=(180,'cm^3/(mol*s)'), n=3.06, Ea=(-16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeC
""",
@@ -40601,7 +40601,7 @@
kinetics = Arrhenius(A=(163,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Cd
""",
@@ -40614,7 +40614,7 @@
kinetics = Arrhenius(A=(28.6,'cm^3/(mol*s)'), n=3.06, Ea=(-4.6024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Ct
""",
@@ -40627,7 +40627,7 @@
kinetics = Arrhenius(A=(272,'cm^3/(mol*s)'), n=3.06, Ea=(17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cd
""",
@@ -40640,7 +40640,7 @@
kinetics = Arrhenius(A=(122,'cm^3/(mol*s)'), n=3.06, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCs
""",
@@ -40653,7 +40653,7 @@
kinetics = Arrhenius(A=(19.9,'cm^3/(mol*s)'), n=3.06, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCs2
""",
@@ -40666,7 +40666,7 @@
kinetics = Arrhenius(A=(136,'cm^3/(mol*s)'), n=3.06, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCd
""",
@@ -40679,7 +40679,7 @@
kinetics = Arrhenius(A=(6.83,'cm^3/(mol*s)'), n=3.06, Ea=(41.4216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCdCs
""",
@@ -40692,7 +40692,7 @@
kinetics = Arrhenius(A=(182,'cm^3/(mol*s)'), n=3.06, Ea=(12.9704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Ct
""",
@@ -40705,7 +40705,7 @@
kinetics = Arrhenius(A=(59.9,'cm^3/(mol*s)'), n=3.06, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCs
""",
@@ -40718,7 +40718,7 @@
kinetics = Arrhenius(A=(18.2,'cm^3/(mol*s)'), n=3.06, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCs2
""",
@@ -40731,7 +40731,7 @@
kinetics = Arrhenius(A=(69.6,'cm^3/(mol*s)'), n=3.06, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCt
""",
@@ -40744,7 +40744,7 @@
kinetics = Arrhenius(A=(5.14,'cm^3/(mol*s)'), n=3.06, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCtCs
""",
@@ -40757,7 +40757,7 @@
kinetics = Arrhenius(A=(641,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;Cb_rad
""",
@@ -40770,7 +40770,7 @@
kinetics = Arrhenius(A=(94.3,'cm^3/(mol*s)'), n=3.06, Ea=(5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cb
""",
@@ -40783,7 +40783,7 @@
kinetics = Arrhenius(A=(13.6,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbCs
""",
@@ -40796,7 +40796,7 @@
kinetics = Arrhenius(A=(5.34,'cm^3/(mol*s)'), n=3.06, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCs2
""",
@@ -40809,7 +40809,7 @@
kinetics = Arrhenius(A=(52.1,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/S
""",
@@ -40822,7 +40822,7 @@
kinetics = Arrhenius(A=(105,'cm^3/(mol*s)'), n=3.06, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CsS
""",
@@ -40835,7 +40835,7 @@
kinetics = Arrhenius(A=(30.7,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs2S
""",
@@ -40848,7 +40848,7 @@
kinetics = Arrhenius(A=(87.5,'cm^3/(mol*s)'), n=3.06, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/CS
""",
@@ -40861,7 +40861,7 @@
kinetics = Arrhenius(A=(65.8,'cm^3/(mol*s)'), n=3.06, Ea=(33.0536,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSCs
""",
@@ -40874,7 +40874,7 @@
kinetics = Arrhenius(A=(40.6,'cm^3/(mol*s)'), n=3.06, Ea=(39.748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCs2
""",
@@ -40887,7 +40887,7 @@
kinetics = Arrhenius(A=(320,'cm^3/(mol*s)'), n=3.06, Ea=(-15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeS
""",
@@ -40900,7 +40900,7 @@
kinetics = Arrhenius(A=(170,'cm^3/(mol*s)'), n=3.06, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;Cd_rad/CS
""",
@@ -40913,7 +40913,7 @@
kinetics = Arrhenius(A=(81.5,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdS
""",
@@ -40926,7 +40926,7 @@
kinetics = Arrhenius(A=(18,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCsS
""",
@@ -40939,7 +40939,7 @@
kinetics = Arrhenius(A=(229,'cm^3/(mol*s)'), n=3.06, Ea=(57.3208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSS
""",
@@ -40952,7 +40952,7 @@
kinetics = Arrhenius(A=(84.4,'cm^3/(mol*s)'), n=3.06, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCsS
""",
@@ -40965,7 +40965,7 @@
kinetics = Arrhenius(A=(175,'cm^3/(mol*s)'), n=3.06, Ea=(22.5936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtS
""",
@@ -40978,7 +40978,7 @@
kinetics = Arrhenius(A=(53.6,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCsS
""",
@@ -40991,7 +40991,7 @@
kinetics = Arrhenius(A=(55,'cm^3/(mol*s)'), n=3.06, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbS
""",
@@ -41004,7 +41004,7 @@
kinetics = Arrhenius(A=(13.7,'cm^3/(mol*s)'), n=3.06, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCsS
""",
@@ -41017,7 +41017,7 @@
kinetics = Arrhenius(A=(953,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;CS_pri_rad
""",
@@ -41030,7 +41030,7 @@
kinetics = Arrhenius(A=(553,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;CS_rad/Cs
""",
@@ -41043,7 +41043,7 @@
kinetics = Arrhenius(A=(423,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;CS_rad/S
""",
@@ -41056,7 +41056,7 @@
kinetics = Arrhenius(A=(44400,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;H_rad
""",
@@ -41069,7 +41069,7 @@
kinetics = Arrhenius(A=(800,'cm^3/(mol*s)'), n=3.06, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_methyl
""",
@@ -41082,7 +41082,7 @@
kinetics = Arrhenius(A=(72.6,'cm^3/(mol*s)'), n=3.06, Ea=(-12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cs
""",
@@ -41095,7 +41095,7 @@
kinetics = Arrhenius(A=(188.4,'cm^3/(mol*s)'), n=3.06, Ea=(-17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/NonDeC
""",
@@ -41108,7 +41108,7 @@
kinetics = Arrhenius(A=(920,'cm^3/(mol*s)'), n=3.06, Ea=(-26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs3
""",
@@ -41121,7 +41121,7 @@
kinetics = Arrhenius(A=(1054,'cm^3/(mol*s)'), n=3.06, Ea=(-17.1544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;Cd_pri_rad
""",
@@ -41134,7 +41134,7 @@
kinetics = Arrhenius(A=(564,'cm^3/(mol*s)'), n=3.06, Ea=(-23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeC
""",
@@ -41147,7 +41147,7 @@
kinetics = Arrhenius(A=(374,'cm^3/(mol*s)'), n=3.06, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Cd
""",
@@ -41160,7 +41160,7 @@
kinetics = Arrhenius(A=(65.8,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Ct
""",
@@ -41173,7 +41173,7 @@
kinetics = Arrhenius(A=(576,'cm^3/(mol*s)'), n=3.06, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cd
""",
@@ -41186,7 +41186,7 @@
kinetics = Arrhenius(A=(352,'cm^3/(mol*s)'), n=3.06, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCs
""",
@@ -41199,7 +41199,7 @@
kinetics = Arrhenius(A=(78,'cm^3/(mol*s)'), n=3.06, Ea=(0.8368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCs2
""",
@@ -41212,7 +41212,7 @@
kinetics = Arrhenius(A=(264,'cm^3/(mol*s)'), n=3.06, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCd
""",
@@ -41225,7 +41225,7 @@
kinetics = Arrhenius(A=(18.02,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCdCs
""",
@@ -41238,7 +41238,7 @@
kinetics = Arrhenius(A=(478,'cm^3/(mol*s)'), n=3.06, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Ct
""",
@@ -41251,7 +41251,7 @@
kinetics = Arrhenius(A=(214,'cm^3/(mol*s)'), n=3.06, Ea=(0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCs
""",
@@ -41264,7 +41264,7 @@
kinetics = Arrhenius(A=(88.6,'cm^3/(mol*s)'), n=3.06, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCs2
""",
@@ -41277,7 +41277,7 @@
kinetics = Arrhenius(A=(208,'cm^3/(mol*s)'), n=3.06, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCt
""",
@@ -41290,7 +41290,7 @@
kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(19.6648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCtCs
""",
@@ -41303,7 +41303,7 @@
kinetics = Arrhenius(A=(1474,'cm^3/(mol*s)'), n=3.06, Ea=(-23.4304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;Cb_rad
""",
@@ -41316,7 +41316,7 @@
kinetics = Arrhenius(A=(198.8,'cm^3/(mol*s)'), n=3.06, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cb
""",
@@ -41329,7 +41329,7 @@
kinetics = Arrhenius(A=(39.2,'cm^3/(mol*s)'), n=3.06, Ea=(-8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbCs
""",
@@ -41342,7 +41342,7 @@
kinetics = Arrhenius(A=(21,'cm^3/(mol*s)'), n=3.06, Ea=(-14.2256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCs2
""",
@@ -41355,7 +41355,7 @@
kinetics = Arrhenius(A=(119.2,'cm^3/(mol*s)'), n=3.06, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/S
""",
@@ -41368,7 +41368,7 @@
kinetics = Arrhenius(A=(328,'cm^3/(mol*s)'), n=3.06, Ea=(-17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CsS
""",
@@ -41381,7 +41381,7 @@
kinetics = Arrhenius(A=(131,'cm^3/(mol*s)'), n=3.06, Ea=(-24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs2S
""",
@@ -41394,7 +41394,7 @@
kinetics = Arrhenius(A=(179,'cm^3/(mol*s)'), n=3.06, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/CS
""",
@@ -41407,7 +41407,7 @@
kinetics = Arrhenius(A=(183.6,'cm^3/(mol*s)'), n=3.06, Ea=(17.5728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSCs
""",
@@ -41420,7 +41420,7 @@
kinetics = Arrhenius(A=(154.4,'cm^3/(mol*s)'), n=3.06, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCs2
""",
@@ -41433,7 +41433,7 @@
kinetics = Arrhenius(A=(732,'cm^3/(mol*s)'), n=3.06, Ea=(-25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeS
""",
@@ -41446,7 +41446,7 @@
kinetics = Arrhenius(A=(390,'cm^3/(mol*s)'), n=3.06, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/CS
""",
@@ -41459,7 +41459,7 @@
kinetics = Arrhenius(A=(171.2,'cm^3/(mol*s)'), n=3.06, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdS
""",
@@ -41472,7 +41472,7 @@
kinetics = Arrhenius(A=(51.6,'cm^3/(mol*s)'), n=3.06, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCsS
""",
@@ -41485,7 +41485,7 @@
kinetics = Arrhenius(A=(466,'cm^3/(mol*s)'), n=3.06, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSS
""",
@@ -41498,7 +41498,7 @@
kinetics = Arrhenius(A=(234,'cm^3/(mol*s)'), n=3.06, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCsS
""",
@@ -41511,7 +41511,7 @@
kinetics = Arrhenius(A=(456,'cm^3/(mol*s)'), n=3.06, Ea=(9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtS
""",
@@ -41524,7 +41524,7 @@
kinetics = Arrhenius(A=(190.8,'cm^3/(mol*s)'), n=3.06, Ea=(6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCsS
""",
@@ -41537,7 +41537,7 @@
kinetics = Arrhenius(A=(115.6,'cm^3/(mol*s)'), n=3.06, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbS
""",
@@ -41550,7 +41550,7 @@
kinetics = Arrhenius(A=(39.4,'cm^3/(mol*s)'), n=3.06, Ea=(-8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCsS
""",
@@ -41563,7 +41563,7 @@
kinetics = Arrhenius(A=(2200,'cm^3/(mol*s)'), n=3.06, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;CS_pri_rad
""",
@@ -41576,7 +41576,7 @@
kinetics = Arrhenius(A=(1734,'cm^3/(mol*s)'), n=3.06, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/Cs
""",
@@ -41589,7 +41589,7 @@
kinetics = Arrhenius(A=(968,'cm^3/(mol*s)'), n=3.06, Ea=(-10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/S
""",
@@ -41602,7 +41602,7 @@
kinetics = Arrhenius(A=(1910,'cm^3/(mol*s)'), n=3.15, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;S_rad/NonDeC
""",
@@ -41615,7 +41615,7 @@
kinetics = Arrhenius(A=(732,'cm^3/(mol*s)'), n=3.15, Ea=(58.9944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;S_rad/Cd
""",
@@ -41628,7 +41628,7 @@
kinetics = Arrhenius(A=(2980,'cm^3/(mol*s)'), n=3.15, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;S_rad/Ct
""",
@@ -41641,7 +41641,7 @@
kinetics = Arrhenius(A=(934,'cm^3/(mol*s)'), n=3.15, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;S_rad/Cb
""",
@@ -41654,7 +41654,7 @@
kinetics = Arrhenius(A=(2740,'cm^3/(mol*s)'), n=3.15, Ea=(43.9738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S_pri;S_rad/NonDeS
""",
@@ -41667,7 +41667,7 @@
kinetics = Arrhenius(A=(903,'cm^3/(mol*s)'), n=3.15, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;S_pri_rad
""",
@@ -41680,7 +41680,7 @@
kinetics = Arrhenius(A=(675,'cm^3/(mol*s)'), n=3.15, Ea=(35.7732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cd
""",
@@ -41693,7 +41693,7 @@
kinetics = Arrhenius(A=(716,'cm^3/(mol*s)'), n=3.15, Ea=(41.0032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Ct
""",
@@ -41706,7 +41706,7 @@
kinetics = Arrhenius(A=(537,'cm^3/(mol*s)'), n=3.15, Ea=(28.2838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cb
""",
@@ -41719,7 +41719,7 @@
kinetics = Arrhenius(A=(557,'cm^3/(mol*s)'), n=3.15, Ea=(67.3206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeC;S_rad/NonDeS
""",
@@ -41732,7 +41732,7 @@
kinetics = Arrhenius(A=(931,'cm^3/(mol*s)'), n=3.15, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;S_pri_rad
""",
@@ -41745,7 +41745,7 @@
kinetics = Arrhenius(A=(1810,'cm^3/(mol*s)'), n=3.15, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeC
""",
@@ -41758,7 +41758,7 @@
kinetics = Arrhenius(A=(2110,'cm^3/(mol*s)'), n=3.15, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;S_rad/Ct
""",
@@ -41771,7 +41771,7 @@
kinetics = Arrhenius(A=(682,'cm^3/(mol*s)'), n=3.15, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;S_rad/Cb
""",
@@ -41784,7 +41784,7 @@
kinetics = Arrhenius(A=(459,'cm^3/(mol*s)'), n=3.15, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeS
""",
@@ -41797,7 +41797,7 @@
kinetics = Arrhenius(A=(493,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;S_pri_rad
""",
@@ -41810,7 +41810,7 @@
kinetics = Arrhenius(A=(250,'cm^3/(mol*s)'), n=3.15, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeC
""",
@@ -41823,7 +41823,7 @@
kinetics = Arrhenius(A=(275,'cm^3/(mol*s)'), n=3.15, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;S_rad/Cd
""",
@@ -41836,7 +41836,7 @@
kinetics = Arrhenius(A=(964,'cm^3/(mol*s)'), n=3.15, Ea=(-2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;S_rad/Cb
""",
@@ -41849,7 +41849,7 @@
kinetics = Arrhenius(A=(351,'cm^3/(mol*s)'), n=3.15, Ea=(33.0118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeS
""",
@@ -41862,7 +41862,7 @@
kinetics = Arrhenius(A=(199,'cm^3/(mol*s)'), n=3.15, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;S_pri_rad
""",
@@ -41875,7 +41875,7 @@
kinetics = Arrhenius(A=(241,'cm^3/(mol*s)'), n=3.15, Ea=(-3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeC
""",
@@ -41888,7 +41888,7 @@
kinetics = Arrhenius(A=(114,'cm^3/(mol*s)'), n=3.15, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;S_rad/Cd
""",
@@ -41901,7 +41901,7 @@
kinetics = Arrhenius(A=(1240,'cm^3/(mol*s)'), n=3.15, Ea=(16.3176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;S_rad/Ct
""",
@@ -41914,7 +41914,7 @@
kinetics = Arrhenius(A=(384,'cm^3/(mol*s)'), n=3.15, Ea=(39.0367,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeS
""",
@@ -41927,7 +41927,7 @@
kinetics = Arrhenius(A=(2880,'cm^3/(mol*s)'), n=3.15, Ea=(-10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;S_pri_rad
""",
@@ -41940,7 +41940,7 @@
kinetics = Arrhenius(A=(1234,'cm^3/(mol*s)'), n=3.15, Ea=(-9.6232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeC
""",
@@ -41953,7 +41953,7 @@
kinetics = Arrhenius(A=(380,'cm^3/(mol*s)'), n=3.15, Ea=(-1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cd
""",
@@ -41966,7 +41966,7 @@
kinetics = Arrhenius(A=(2220,'cm^3/(mol*s)'), n=3.15, Ea=(-1.2552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Ct
""",
@@ -41979,7 +41979,7 @@
kinetics = Arrhenius(A=(1896,'cm^3/(mol*s)'), n=3.15, Ea=(-7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cb
""",
@@ -41992,7 +41992,7 @@
kinetics = Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')),
rank = 6,
shortDesc = """CBS-QB3 (RRHO), SSM""",
- longDesc =
+ longDesc =
"""
SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation)
@@ -42007,7 +42007,7 @@
kinetics = Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.36, Ea=(103.257,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')),
rank = 6,
shortDesc = """CBS-QB3 (RRHO), SSM""",
- longDesc =
+ longDesc =
"""
SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation)
@@ -42022,7 +42022,7 @@
kinetics = Arrhenius(A=(2e+06,'cm^3/(mol*s)'), n=1.8, Ea=(-5.4392,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')),
rank = 11,
shortDesc = """NIST SSM""",
- longDesc =
+ longDesc =
"""
NIST CH3CHO + OH = CH3CO + H2O rate coefficient ref: DOI: 10.1016/S0082-0784(96)80252-9
Most estimates seem to be ~ 3E+12 for 200-350 K range
@@ -42038,7 +42038,7 @@
kinetics = Arrhenius(A=(8.66e-06,'cm^3/(mol*s)'), n=5.09, Ea=(164.32,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""",
- longDesc =
+ longDesc =
"""
ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and
relative yields: butanal + HO2 reactions
@@ -42055,7 +42055,7 @@
kinetics = Arrhenius(A=(3.24e-11,'cm^3/(mol*s)'), n=6.525, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""",
- longDesc =
+ longDesc =
"""
ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and
relative yields: butanal + HO2 reactions
@@ -42072,7 +42072,7 @@
kinetics = Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""",
- longDesc =
+ longDesc =
"""
ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and
relative yields: butanal + HO2 reactions
@@ -42089,7 +42089,7 @@
kinetics = Arrhenius(A=(1.66e-07,'cm^3/(mol*s)'), n=5.407, Ea=(0.16736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 11,
shortDesc = """Same as C_rad/H/Cs\H2\CO/Cs H2O2""",
- longDesc =
+ longDesc =
"""
CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR.
ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and
@@ -42107,7 +42107,7 @@
kinetics = Arrhenius(A=(67,'cm^3/(mol*s)'), n=3.475, Ea=(-11.7152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """CCSD(T)/6-311++G(d,p)""",
- longDesc =
+ longDesc =
"""
Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical
s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786
@@ -42123,7 +42123,7 @@
kinetics = Arrhenius(A=(12.18,'cm^3/(mol*s)'), n=3.774, Ea=(-6.23416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """CCSD(T)/6-311++G(d,p)""",
- longDesc =
+ longDesc =
"""
Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical
p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786
@@ -42139,7 +42139,7 @@
kinetics = Arrhenius(A=(12,'cm^3/(mol*s)'), n=3.594, Ea=(-4.47688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 6,
shortDesc = """CCSD(T)/6-311++G(d,p)""",
- longDesc =
+ longDesc =
"""
Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical
p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786
@@ -42155,7 +42155,7 @@
kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 11,
shortDesc = """Dean, A. M. [118]""",
- longDesc =
+ longDesc =
"""
[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems.
@@ -42172,7 +42172,7 @@
kinetics = Arrhenius(A=(2.417e-07,'cm^3/(mol*s)'), n=5.48, Ea=(1.14642,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(700,'K')),
rank = 6,
shortDesc = """Masgrau et al. [141] Transition state theory.""",
- longDesc =
+ longDesc =
"""
[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044.
H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom.
@@ -42200,7 +42200,7 @@
kinetics = Arrhenius(A=(0.092,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(27.7399,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')),
rank = 6,
shortDesc = """MHS CBS-QB3 w/1dHR calculations, see node 536.""",
- longDesc =
+ longDesc =
"""
Rxn family nodes: H2O2 + O_rad/NonDeO
@@ -42220,7 +42220,7 @@
kinetics = Arrhenius(A=(0.472,'cm^3/(mol*s)'), n=4.34, Ea=(23.012,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42235,7 +42235,7 @@
kinetics = Arrhenius(A=(0.00518,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42250,7 +42250,7 @@
kinetics = Arrhenius(A=(0.00092,'cm^3/(mol*s)'), n=4.34, Ea=(38.4928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42265,7 +42265,7 @@
kinetics = Arrhenius(A=(0.000865,'cm^3/(mol*s)'), n=4.34, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42280,7 +42280,7 @@
kinetics = Arrhenius(A=(0.000542,'cm^3/(mol*s)'), n=4.34, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42295,7 +42295,7 @@
kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(56.9024,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42310,7 +42310,7 @@
kinetics = Arrhenius(A=(0.00229,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42325,7 +42325,7 @@
kinetics = Arrhenius(A=(0.000119,'cm^3/(mol*s)'), n=4.34, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42340,7 +42340,7 @@
kinetics = Arrhenius(A=(0.000391,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42355,7 +42355,7 @@
kinetics = Arrhenius(A=(3.92e-06,'cm^3/(mol*s)'), n=4.34, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42370,7 +42370,7 @@
kinetics = Arrhenius(A=(0.00571,'cm^3/(mol*s)'), n=4.34, Ea=(48.9528,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42385,7 +42385,7 @@
kinetics = Arrhenius(A=(0.00166,'cm^3/(mol*s)'), n=4.34, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42400,7 +42400,7 @@
kinetics = Arrhenius(A=(0.000324,'cm^3/(mol*s)'), n=4.34, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42415,7 +42415,7 @@
kinetics = Arrhenius(A=(0.00403,'cm^3/(mol*s)'), n=4.34, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42430,7 +42430,7 @@
kinetics = Arrhenius(A=(8.1e-05,'cm^3/(mol*s)'), n=4.34, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42445,7 +42445,7 @@
kinetics = Arrhenius(A=(0.00342,'cm^3/(mol*s)'), n=4.34, Ea=(55.6472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cb
""",
@@ -42458,7 +42458,7 @@
kinetics = Arrhenius(A=(0.00095,'cm^3/(mol*s)'), n=4.34, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbCs
""",
@@ -42471,7 +42471,7 @@
kinetics = Arrhenius(A=(9.08e-06,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCs2
""",
@@ -42484,7 +42484,7 @@
kinetics = Arrhenius(A=(0.00925,'cm^3/(mol*s)'), n=4.34, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42499,7 +42499,7 @@
kinetics = Arrhenius(A=(0.00556,'cm^3/(mol*s)'), n=4.34, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42514,7 +42514,7 @@
kinetics = Arrhenius(A=(0.0043,'cm^3/(mol*s)'), n=4.34, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42529,7 +42529,7 @@
kinetics = Arrhenius(A=(0.0864,'cm^3/(mol*s)'), n=4.34, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: Cb_H;Cb_rad
""",
@@ -42542,7 +42542,7 @@
kinetics = Arrhenius(A=(0.0308,'cm^3/(mol*s)'), n=4.34, Ea=(49.7896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42557,7 +42557,7 @@
kinetics = Arrhenius(A=(0.000139,'cm^3/(mol*s)'), n=4.34, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42572,7 +42572,7 @@
kinetics = Arrhenius(A=(0.000816,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42587,7 +42587,7 @@
kinetics = Arrhenius(A=(0.000844,'cm^3/(mol*s)'), n=4.34, Ea=(24.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42602,7 +42602,7 @@
kinetics = Arrhenius(A=(0.000162,'cm^3/(mol*s)'), n=4.34, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42617,7 +42617,7 @@
kinetics = Arrhenius(A=(0.00281,'cm^3/(mol*s)'), n=4.34, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42632,7 +42632,7 @@
kinetics = Arrhenius(A=(0.00289,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42647,7 +42647,7 @@
kinetics = Arrhenius(A=(0.000273,'cm^3/(mol*s)'), n=4.34, Ea=(29.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42662,7 +42662,7 @@
kinetics = Arrhenius(A=(0.00297,'cm^3/(mol*s)'), n=4.34, Ea=(-15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42677,7 +42677,7 @@
kinetics = Arrhenius(A=(0.051,'cm^3/(mol*s)'), n=4.34, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42692,7 +42692,7 @@
kinetics = Arrhenius(A=(0.00134,'cm^3/(mol*s)'), n=4.34, Ea=(33.472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42707,7 +42707,7 @@
kinetics = Arrhenius(A=(0.000174,'cm^3/(mol*s)'), n=4.34, Ea=(40.5848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42722,7 +42722,7 @@
kinetics = Arrhenius(A=(0.00145,'cm^3/(mol*s)'), n=4.34, Ea=(43.0952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42737,7 +42737,7 @@
kinetics = Arrhenius(A=(0.00118,'cm^3/(mol*s)'), n=4.34, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42752,7 +42752,7 @@
kinetics = Arrhenius(A=(0.000354,'cm^3/(mol*s)'), n=4.34, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42767,7 +42767,7 @@
kinetics = Arrhenius(A=(0.000424,'cm^3/(mol*s)'), n=4.34, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbS
""",
@@ -42780,7 +42780,7 @@
kinetics = Arrhenius(A=(2.7e-05,'cm^3/(mol*s)'), n=4.34, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCsS
""",
@@ -42793,7 +42793,7 @@
kinetics = Arrhenius(A=(0.0548,'cm^3/(mol*s)'), n=4.34, Ea=(44.7688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42808,7 +42808,7 @@
kinetics = Arrhenius(A=(0.0141,'cm^3/(mol*s)'), n=4.34, Ea=(40.1664,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42823,7 +42823,7 @@
kinetics = Arrhenius(A=(0.00677,'cm^3/(mol*s)'), n=4.34, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42838,7 +42838,7 @@
kinetics = Arrhenius(A=(0.00797,'cm^3/(mol*s)'), n=4.34, Ea=(53.9736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42853,7 +42853,7 @@
kinetics = Arrhenius(A=(0.0268,'cm^3/(mol*s)'), n=4.34, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42868,7 +42868,7 @@
kinetics = Arrhenius(A=(301,'cm^3/(mol*s)'), n=3.15, Ea=(18.4096,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42883,7 +42883,7 @@
kinetics = Arrhenius(A=(668,'cm^3/(mol*s)'), n=3.15, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42898,7 +42898,7 @@
kinetics = Arrhenius(A=(789,'cm^3/(mol*s)'), n=3.15, Ea=(7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42913,7 +42913,7 @@
kinetics = Arrhenius(A=(4210,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42928,7 +42928,7 @@
kinetics = Arrhenius(A=(189,'cm^3/(mol*s)'), n=3.15, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Converted to training reaction from rate rule: S/H/Cb;S_rad/Cb
""",
@@ -42941,7 +42941,7 @@
kinetics = Arrhenius(A=(113,'cm^3/(mol*s)'), n=3.15, Ea=(1.6736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42956,7 +42956,7 @@
kinetics = Arrhenius(A=(4.86,'m^3/(mol*s)'), n=1.87, Ea=(32393.6,'J/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 1,
shortDesc = """Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Degeneracy not recalculated
@@ -42971,7 +42971,7 @@
kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 1,
shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + H = H2 + NO2 (B&D #41a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;H_rad
""",
@@ -42984,7 +42984,7 @@
kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2.36,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 1,
shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + O = OH + NO2 (B&D #41b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_atom_triplet
""",
@@ -42997,7 +42997,7 @@
kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.79,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 1,
shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + OH = H2O + NO2 (B&D #41c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_pri_rad
""",
@@ -43010,7 +43010,7 @@
kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(4.84,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 1,
shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + CH3 = NO2 + CH4 (B&D #41d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;C_methyl
""",
@@ -43023,7 +43023,7 @@
kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(0.87,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 1,
shortDesc = """Added by Beat Buesser, value for reaction: HNO2 + NH2 = NO2 + NH3 (B&D #413) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""",
- longDesc =
+ longDesc =
"""
Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;NH2_rad
""",
@@ -43036,7 +43036,7 @@
kinetics = Arrhenius(A=(1.65,'cm^3/(mol*s)'), n=3.41, Ea=(-4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol"""),
rank = 3,
shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ longDesc =
"""
Calculated by alongd (xq1453 f)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
@@ -43052,7 +43052,7 @@
kinetics = Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.59, Ea=(81.1,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.04766, dn = +|- 0.00580835, dEa = +|- 0.044029 kJ/mol"""),
rank = 3,
shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ longDesc =
"""
Calculated by alongd (xq1453 r)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
@@ -43068,7 +43068,7 @@
kinetics = Arrhenius(A=(0.231,'cm^3/(mol*s)'), n=3.93, Ea=(70.1,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.2035, dn = +|- 0.0225658, dEa = +|- 0.225133 kJ/mol"""),
rank = 3,
shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ longDesc =
"""
Calculated by alongd (xq1330 f)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
@@ -43084,7 +43084,7 @@
kinetics = Arrhenius(A=(29.8,'cm^3/(mol*s)'), n=3.61, Ea=(24.3,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.21122, dn = +|- 0.0233453, dEa = +|- 0.232911 kJ/mol"""),
rank = 3,
shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ longDesc =
"""
Calculated by alongd (xq1330 r)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
@@ -43100,7 +43100,7 @@
kinetics = Arrhenius(A=(0.422,'cm^3/(mol*s)'), n=3.93, Ea=(70.1,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.35051, dn = +|- 0.0366059, dEa = +|- 0.365208 kJ/mol"""),
rank = 3,
shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ longDesc =
"""
Calculated by alongd (xq1485 f)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
@@ -43116,7 +43116,7 @@
kinetics = Arrhenius(A=(0.353,'cm^3/(mol*s)'), n=3.81, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.40215, dn = +|- 0.0411776, dEa = +|- 0.410819 kJ/mol"""),
rank = 3,
shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ longDesc =
"""
Calculated by alongd (xq1485 r)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
@@ -43132,7 +43132,7 @@
kinetics = Arrhenius(A=(1530,'cm^3/(mol*s)'), n=2.79, Ea=(16.8,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
Calculated by Ryan Gillis at CBS-QB3 - Sept 2019
""",
@@ -43145,7 +43145,7 @@
kinetics = Arrhenius(A=(0.000116,'cm^3/(mol*s)'), n=4.96, Ea=(19.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
Calculated by Ryan Gillis at CBS-QB3 - Sept 2019
""",
@@ -43158,7 +43158,7 @@
kinetics = Arrhenius(A=(497,'cm^3/(mol*s)'), n=2.95, Ea=(28.4,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.46606, dn = +|- 0.0488369, dEa = +|- 0.308498 kJ/mol"""),
rank = 3,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
Calculated by Ryan Gillis at CBS-QB3 - Sept 2019
""",
@@ -43171,7 +43171,7 @@
kinetics = Arrhenius(A=(1.3,'cm^3/(mol*s)'), n=3.18, Ea=(-17.6,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.27444, dn = +|- 0.030956, dEa = +|- 0.195546 kJ/mol"""),
rank = 3,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
Calculated by Ryan Gillis at CBS-QB3 - Sept 2019
""",
@@ -43184,7 +43184,7 @@
kinetics = Arrhenius(A=(1.25e-06,'cm^3/(mol*s)'), n=5.04, Ea=(23.6,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.30379, dn = +|- 0.0338626, dEa = +|- 0.213907 kJ/mol"""),
rank = 3,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
Calculated by Ryan Gillis at CBS-QB3 - Sept 2019
""",
@@ -43197,7 +43197,7 @@
kinetics = Arrhenius(A=(608,'cm^3/(mol*s)'), n=2.96, Ea=(39.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.439, dn = +|- 0.0464588, dEa = +|- 0.293476 kJ/mol"""),
rank = 3,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
Calculated by Ryan Gillis at CBS-QB3 - Sept 2019
""",
@@ -43210,7 +43210,7 @@
kinetics = Arrhenius(A=(0.247,'cm^3/(mol*s)'), n=3.68, Ea=(4.5,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.18724, dn = +|- 0.0219085, dEa = +|- 0.138394 kJ/mol"""),
rank = 3,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
Calculated by Ryan Gillis at CBS-QB3 - Sept 2019
""",
@@ -43223,7 +43223,7 @@
kinetics = Arrhenius(A=(1.13e-06,'cm^3/(mol*s)'), n=5.14, Ea=(29.7,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.28286, dn = +|- 0.0317971, dEa = +|- 0.20086 kJ/mol"""),
rank = 3,
shortDesc = """CBS-QB3""",
- longDesc =
+ longDesc =
"""
Calculated by Ryan Gillis at CBS-QB3 - Sept 2019
""",
@@ -43236,7 +43236,7 @@
kinetics = Arrhenius(A=(2.1e-17,'cm^3/(molecule*s)'), n=2.53, Ea=(135.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
HI + CH3 = I + CH4
Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/cc-pVTZ level of theory
@@ -43252,7 +43252,7 @@
kinetics = Arrhenius(A=(2.7e-19,'cm^3/(molecule*s)'), n=2.38, Ea=(-5.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
HI + CH3 = I + CH4
Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/ cc-pVTZ level of theory
@@ -43268,7 +43268,7 @@
kinetics = Arrhenius(A=(4e-16,'cm^3/(molecule*s)'), n=1.93, Ea=(128.2,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
I + H2 => HI + H
Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory
@@ -43284,7 +43284,7 @@
kinetics = Arrhenius(A=(3.6e-16,'cm^3/(molecule*s)'), n=1.68, Ea=(-2.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
HI + H => I + H2
Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory
@@ -43300,7 +43300,7 @@
kinetics = Arrhenius(A=(5.2e-17,'cm^3/(molecule*s)'), n=2.26, Ea=(181.2,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
I + H2O => HI + OH
Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory
@@ -43316,7 +43316,7 @@
kinetics = Arrhenius(A=(1.2e-17,'cm^3/(molecule*s)'), n=2.09, Ea=(-7.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
HI + OH => I + H2O
Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory
@@ -43332,7 +43332,7 @@
kinetics = Arrhenius(A=(4.7e-16,'cm^3/(molecule*s)'), n=1.7, Ea=(124.4,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
I + OH => HI + O
Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory
@@ -43348,7 +43348,7 @@
kinetics = Arrhenius(A=(9.6e-16,'cm^3/(molecule*s)'), n=1.5, Ea=(4.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
HI + O => I + OH
Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory
@@ -43364,7 +43364,7 @@
kinetics = Arrhenius(A=(3.57e-24,'cm^3/(molecule*s)'), n=3.59, Ea=(73.83,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')),
rank = 3,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
I + H2O2 <=> HI + HO2
Arrhenius parameters calculated at the CCSD(T)/CBS(T,Q)//B3LYP/aug-cc-pVTZ level of theory + CVT/SCT
@@ -43379,7 +43379,7 @@
kinetics = Arrhenius(A=(2.96e-11,'cm^3/(molecule*s)'), n=0, Ea=(75.5,'kJ/mol'), T0=(1,'K'), Tmin=(481,'K'), Tmax=(573,'K')),
rank = 1,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
I + C3H6 <=> HI + C3H5
D. M. Golden, A. S. Rodgers and S. W. Benson, J. Am. Chem. Soc., 1966, 88, 3196-3198
@@ -43396,7 +43396,7 @@
kinetics = Arrhenius(A=(2.21e-10,'cm^3/(molecule*s)'), n=0, Ea=(111,'kJ/mol'), T0=(1,'K'), Tmin=(503,'K'), Tmax=(618,'K')),
rank = 1,
shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""",
- longDesc =
+ longDesc =
"""
I + C2H6 <=> HI + C2H5
Knox, J.H.; Musgrave, R.G., Trans. Faraday Soc., 63, 2201-2216, 1967
@@ -43423,7 +43423,7 @@
),
referenceType = "An estimated temperature-independent rate constant for the reaction between C6H5 and HI",
rank = 10,
- longDesc =
+ longDesc =
"""
An estimated temperature-independent rate constant for the reaction between C6H5 and HI
""",
@@ -43436,10 +43436,10 @@
kinetics = Arrhenius(A=(2.80023e+07,'cm^3/(mol*s)'), n=1.6, Ea=(1970.25,'J/mol'), T0=(1,'K'), Tmin=(235,'K'), Tmax=(1407,'K')),
rank = 7,
shortDesc = """Measured by shock tube experiments.""",
- longDesc =
+ longDesc =
"""
-Cited from Badra, Jihad, Ehson F. Nasir, and Aamir Farooq. "Site-specific rate constant
-measurements for primary and secondary h-and d-abstraction by oh radicals: Propane and n-butane." The Journal
+Cited from Badra, Jihad, Ehson F. Nasir, and Aamir Farooq. "Site-specific rate constant
+measurements for primary and secondary h-and d-abstraction by oh radicals: Propane and n-butane." The Journal
of PhysicalChemistry A 118.26 (2014): 4652-4660.
""",
)
@@ -43451,7 +43451,7 @@
kinetics = Arrhenius(A=(1.41e+10,'cm^3/(mol*s)'), n=0.94, Ea=(504.7,'cal/mol'), T0=(1,'K')),
rank = 10,
shortDesc = """From JetSurF2.0 NC5H12 + OH <=> SXC5H11 + H2O""",
- longDesc =
+ longDesc =
"""
From JetSurF2.0 NC5H12 + OH <=> SXC5H11 + H2O
""",
@@ -43464,10 +43464,10 @@
kinetics = Arrhenius(A=(2.86045e+06,'cm^3/(mol*s)'), n=1.811, Ea=(-511,'cal/mol'), T0=(1,'K')),
rank = 7,
shortDesc = """Measured by shock tube experiments.""",
- longDesc =
+ longDesc =
"""
-Cited from Sivaramakrishnan, R., and J. V. Michael. "Rate constants for OH with
-selected large alkanes: shock-tube measurements and an improved group scheme." The
+Cited from Sivaramakrishnan, R., and J. V. Michael. "Rate constants for OH with
+selected large alkanes: shock-tube measurements and an improved group scheme." The
Journal of Physical Chemistry A 113.17 (2009): 5047-5060.
""",
)
@@ -43487,7 +43487,7 @@
),
referenceType = "theory",
rank = 3,
- longDesc =
+ longDesc =
"""
CASPT2(2e,2o)/cc-pvdz (VRC-TST)
""",
@@ -43508,7 +43508,7 @@
),
referenceType = "theory",
rank = 3,
- longDesc =
+ longDesc =
"""
CASPT2(2e,2o)/cc-pvdz (VRC-TST)
""",
@@ -43535,7 +43535,7 @@
),
referenceType = "theory",
rank = 3,
- longDesc =
+ longDesc =
u"""
CCSD(T)/cc-pV(D,T)Z//B3LYP/6-311g(d,p)
Rate calculations using conventional TST, done with Multiwell 2016
@@ -43563,7 +43563,7 @@
),
referenceType = "theory",
rank = 5,
- longDesc =
+ longDesc =
u"""
CCSD(T)/cc-pV(D,T)Z//B3LYP/6-311g(d,p)
Rate calculations using conventional TST, done with Multiwell 2016
@@ -43591,7 +43591,7 @@
),
referenceType = "theory",
rank = 7,
- longDesc =
+ longDesc =
u"""
M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p)
Rate calculations using conventional TST, done with Multiwell 2016
@@ -43619,7 +43619,7 @@
),
referenceType = "theory",
rank = 7,
- longDesc =
+ longDesc =
u"""
M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p)
Rate calculations using conventional TST, done with Multiwell 2016
@@ -43647,7 +43647,7 @@
),
referenceType = "theory",
rank = 7,
- longDesc =
+ longDesc =
u"""
M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p)
Rate calculations using conventional TST, done with Multiwell 2016
@@ -43675,7 +43675,7 @@
),
referenceType = "theory",
rank = 7,
- longDesc =
+ longDesc =
u"""
M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p)
Rate calculations using conventional TST, done with Multiwell 2016
@@ -43703,11 +43703,48 @@
),
referenceType = "theory",
rank = 7,
- longDesc =
+ longDesc =
u"""
M06-2X/6-311g(d,p)//B3LYP/6-311g(d,p)
Rate calculations using conventional TST, done with Multiwell 2016
1D Eckart tunneling corrections
-""",
+"""
)
+entry(
+ index = 3116,
+ label = "CH3_r3 + HLi <=> CH4b + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(79732.1,'cm^3/(mol*s)'), n=2.61156, Ea=(12.1363,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [CH3] + [Li][H] <=> [Li] + C
+TS method summary for TS1 in [CH3] + [Li][H] <=> [Li] + C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 3, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.70871273 -0.01490895 0.00158396
+C -0.96949251 0.00074660 0.00030355
+H 1.04579798 -0.00431498 -0.00287904
+H -1.12331191 -0.67940335 -0.82540465
+H -1.11719084 1.05691017 -0.17519024
+H -1.11679945 -0.37438412 1.00313346
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1724.5822620152626 J/mol
+""",
+)
diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt
index a61f387592..bd4f8cfdf3 100755
--- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt
+++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt
@@ -38146,3 +38146,30 @@ multiplicity 2
14 H u0 p0 c0 {8,S}
15 H u0 p0 c0 {5,S}
+C3H4LiO3
+multiplicity 2
+1 *5 O u0 p2 c0 {4,S} {6,S}
+2 *3 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,S} {7,S}
+4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 *2 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C3H4LiO3-2
+multiplicity 2
+1 *5 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 *3 O u0 p2 c0 {6,D}
+4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 *1 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py
index 5466ffe94a..534f95931e 100755
--- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py
+++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py
@@ -12525,3 +12525,46 @@
""",
)
+entry(
+ index = 851,
+ label = "C3H4LiO3 <=> C3H4LiO3-2",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O[C]1OCCO1 <=> [Li]OC[=O]OC[CH2]
+TS method summary for TS1 in [Li]O[C]1OCCO1 <=> [Li]OC(=O)C[CH2]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.66599400 -1.25279300 -0.21024000
+O 1.87162600 0.40165300 0.02198600
+C 0.66099800 0.17325400 0.00564100
+O 0.17336600 -1.03959300 -0.15189100
+C -1.50340400 -0.88699900 -0.11131600
+C -1.62120800 0.59452300 0.08946800
+O -0.23758600 1.13890400 0.14639900
+H -1.77653100 -1.52152900 0.72327600
+H -1.79803100 -1.27921400 -1.07730400
+H -2.10607800 1.11033700 -0.73832600
+H -2.08512500 0.87165400 1.03518700
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1477.9928602794778 J/mol
+""",
+)
+
diff --git a/input/kinetics/families/Li_Abstraction/groups.py b/input/kinetics/families/Li_Abstraction/groups.py
new file mode 100644
index 0000000000..564b0a85ec
--- /dev/null
+++ b/input/kinetics/families/Li_Abstraction/groups.py
@@ -0,0 +1,71 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_Abstraction/groups"
+shortDesc = ""
+longDesc = """
+
+"""
+
+template(reactants=["Root"], products=["RJ_R_Y", "R2"], ownReverse=False)
+
+reverse = "Cation_Beta_Scission"
+reversible = True
+
+reactantNum = 2
+
+productNum = 2
+
+autoGenerated = True
+
+recipe(actions=[
+ ['LOSE_RADICAL', '*3', 1],
+ ['BREAK_BOND', '*1', 1, '*2'],
+ ['FORM_BOND', '*2', 1, '*3'],
+ ['GAIN_RADICAL', '*1', 1],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 R u0 {2,S}
+2 *2 [F,Cl] u0 {1,S}
+3 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_2ClF->F",
+ group =
+"""
+1 *1 C u0 r0 {2,S}
+2 *2 F u0 r0 {1,S}
+3 *3 Li u1 p0 c0 r0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_N-2ClF->F",
+ group =
+"""
+1 *1 C u0 r0 {2,S}
+2 *2 Cl u0 r0 {1,S}
+3 *3 Li u1 p0 c0 r0
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_2ClF->F
+ L2: Root_N-2ClF->F
+"""
+)
+
diff --git a/input/kinetics/families/Li_Abstraction/rules.py b/input/kinetics/families/Li_Abstraction/rules.py
new file mode 100644
index 0000000000..ab58752652
--- /dev/null
+++ b/input/kinetics/families/Li_Abstraction/rules.py
@@ -0,0 +1,53 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_Abstraction/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusBM(A=(3.83608e+11,'m^3/(mol*s)'), n=-0.510924, w0=(464500,'J/mol'), E0=(75534.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07018974762276049, var=13.57503199120961, Tref=1000.0, N=2, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root
+ Total Standard Deviation in ln(k): 7.562664269461141"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root
+Total Standard Deviation in ln(k): 7.562664269461141""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root
+Total Standard Deviation in ln(k): 7.562664269461141
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_2ClF->F",
+ kinetics = ArrheniusBM(A=(67.2982,'m^3/(mol*s)'), n=2.43284, w0=(531000,'J/mol'), E0=(69102.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_2ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_2ClF->F
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_2ClF->F
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_2ClF->F
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_N-2ClF->F",
+ kinetics = ArrheniusBM(A=(1092.65,'m^3/(mol*s)'), n=1.96179, w0=(398000,'J/mol'), E0=(28572.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-2ClF->F',), comment="""BM rule fitted to 1 training reactions at node Root_N-2ClF->F
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-2ClF->F
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-2ClF->F
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
diff --git a/input/kinetics/families/Li_Abstraction/training/dictionary.txt b/input/kinetics/families/Li_Abstraction/training/dictionary.txt
new file mode 100644
index 0000000000..5c45efc662
--- /dev/null
+++ b/input/kinetics/families/Li_Abstraction/training/dictionary.txt
@@ -0,0 +1,33 @@
+FLi
+1 *2 F u0 p3 c0 {2,S}
+2 *3 Li u0 p0 c0 {1,S}
+
+CH3
+multiplicity 2
+1 *1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CH3F
+1 *2 F u0 p3 c0 {2,S}
+2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+Li
+multiplicity 2
+1 *3 Li u1 p0 c0
+
+ClLi
+1 *2 Cl u0 p3 c0 {2,S}
+2 *3 Li u0 p0 c0 {1,S}
+
+CH3Cl
+1 *2 Cl u0 p3 c0 {2,S}
+2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
diff --git a/input/kinetics/families/Li_Abstraction/training/reactions.py b/input/kinetics/families/Li_Abstraction/training/reactions.py
new file mode 100644
index 0000000000..bd2a3e3633
--- /dev/null
+++ b/input/kinetics/families/Li_Abstraction/training/reactions.py
@@ -0,0 +1,85 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_Abstraction/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 0,
+ label = "FLi + CH3 <=> CH3F + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(4.14134e+06,'cm^3/(mol*s)'), n=2.18948, Ea=(140.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [CH3] + [Li]F <=> [Li] + CF
+TS method summary for TS2 in [CH3] + [Li]F <=> [Li] + CF:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 4.49673700 -1.13011800 1.39763100
+C 1.75580400 0.00037500 0.06602800
+F 3.42440700 -0.39159000 0.25679400
+H 1.58109900 0.66479500 0.90113000
+H 1.28598600 -0.97216800 0.11894400
+H 1.79999200 0.45924600 -0.91097200
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2138.0682833668507 J/mol
+""",
+)
+
+entry(
+ index = 1,
+ label = "ClLi + CH3 <=> CH3Cl + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.57736e+07,'cm^3/(mol*s)'), n=1.91726, Ea=(119.96,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [CH3] + [Li]Cl <=> [Li] + CCl
+TS method summary for TS3 in [CH3] + [Li]Cl <=> [Li] + CCl:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 3.00547500 -0.87557900 -3.79036700
+C 1.88221400 0.13984100 -0.18786500
+Cl 3.00971200 0.32165900 -1.76333600
+H 2.24700300 0.89978200 0.49361100
+H 2.03861700 -0.86850900 0.17807800
+H 0.86741800 0.32211300 -0.52269700
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1761.0833142781657 J/mol
+""",
+)
+
diff --git a/input/kinetics/families/Li_Addition_MultipleBond/groups.py b/input/kinetics/families/Li_Addition_MultipleBond/groups.py
new file mode 100644
index 0000000000..582bd5c008
--- /dev/null
+++ b/input/kinetics/families/Li_Addition_MultipleBond/groups.py
@@ -0,0 +1,137 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_Addition_MultipleBond/groups"
+shortDesc = ""
+longDesc = """
+
+"""
+
+template(reactants=["Root"], products=["RJ_R_Y"], ownReverse=False)
+
+reverse = "Li_Beta_Scission"
+reversible = True
+
+reactantNum = 2
+
+productNum = 1
+
+autoGenerated = True
+
+recipe(actions=[
+ ['GAIN_RADICAL', '*2', 1],
+ ['FORM_BOND', '*1', 1, '*3'],
+ ['CHANGE_BOND', '*1', -1, '*2'],
+ ['LOSE_RADICAL', '*3', 1],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 R!H u0 {2,[B,D,T]}
+2 *2 R!H u0 {1,[B,D,T]}
+3 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_1R!H->C",
+ group =
+"""
+1 *1 C u0 r0 {2,D}
+2 *2 C u0 {1,D}
+3 *3 Li u1 p0 c0 r0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_N-1R!H->C",
+ group =
+"""
+1 *1 [S,F,I,O,Si,Br,Li,P,Cl,N] u0 {2,[B,D,T]}
+2 *2 C u0 {1,[B,D,T]}
+3 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O",
+ group =
+"""
+1 *1 O u0 {2,D}
+2 *2 C u0 {1,D}
+3 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing",
+ group =
+"""
+1 *1 O u0 r0 {2,D}
+2 *2 C u0 r1 {1,D}
+3 *3 Li u1 p0 c0 r0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing",
+ group =
+"""
+1 *1 O u0 r0 {2,D}
+2 *2 C u0 r0 {1,D}
+3 *3 Li u1 p0 c0 r0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "Root_N-1R!H->C_N-1BrClFILiNOPSSi->O",
+ group =
+"""
+1 *1 N u0 {2,[B,D,T]}
+2 *2 C u0 {1,[B,D,T]}
+3 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_1R!H->C
+ L2: Root_N-1R!H->C
+ L3: Root_N-1R!H->C_1BrClFILiNOPSSi->O
+ L4: Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing
+ L4: Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing
+ L3: Root_N-1R!H->C_N-1BrClFILiNOPSSi->O
+"""
+)
+
+forbidden(
+ label = "O2d",
+ group =
+"""
+1 *1 O u0 {2,D}
+2 *2 O u0 {1,D}
+""",
+ shortDesc = """""",
+ longDesc =
+"""
+
+""",
+)
+
diff --git a/input/kinetics/families/Li_Addition_MultipleBond/rules.py b/input/kinetics/families/Li_Addition_MultipleBond/rules.py
new file mode 100644
index 0000000000..949806fcc8
--- /dev/null
+++ b/input/kinetics/families/Li_Addition_MultipleBond/rules.py
@@ -0,0 +1,113 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_Addition_MultipleBond/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusBM(A=(3.38862e+22,'m^3/(mol*s)'), n=-3.83488, w0=(331025,'J/mol'), E0=(69762.9,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2739971381142295, var=18.397651058247572, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), solute=SoluteData(S=-2.526374294614294,B=0.8015972337092023,E=0.7939796321505602,L=-7.347532148984288,A=3.5839299275543293,comment=''), comment="""BM rule fitted to 4 training reactions at node Root
+ Total Standard Deviation in ln(k): 9.287241561557916"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 4 training reactions at node Root
+Total Standard Deviation in ln(k): 9.287241561557916""",
+ longDesc =
+"""
+BM rule fitted to 4 training reactions at node Root
+Total Standard Deviation in ln(k): 9.287241561557916
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_1R!H->C",
+ kinetics = Arrhenius(A=(105.399,'m^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_N-1R!H->C",
+ kinetics = ArrheniusBM(A=(2.88896e+17,'m^3/(mol*s)'), n=-2.28234, w0=(362933,'J/mol'), E0=(48674.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.3169889639215061, var=6.766509193272011, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C',), solute=SoluteData(S=-2.526374294614294,B=0.8015972337092023,E=0.7939796321505602,L=-7.347532148984288,A=3.5839299275543293,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C
+ Total Standard Deviation in ln(k): 6.011274743737681"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C
+Total Standard Deviation in ln(k): 6.011274743737681""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_N-1R!H->C
+Total Standard Deviation in ln(k): 6.011274743737681
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O",
+ kinetics = ArrheniusBM(A=(7.22249e+18,'m^3/(mol*s)'), n=-2.68647, w0=(391300,'J/mol'), E0=(48434.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.180092557367769, var=46.07331062123734, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFILiNOPSSi->O',), solute=SoluteData(S=-2.8589187219655385,B=2.5382122694909937,E=-5.179331723749835,L=-7.842845726943329,A=3.3935425114208373,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O
+ Total Standard Deviation in ln(k): 19.085224653395613"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O
+Total Standard Deviation in ln(k): 19.085224653395613""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O
+Total Standard Deviation in ln(k): 19.085224653395613
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_N-1R!H->C_N-1BrClFILiNOPSSi->O",
+ kinetics = Arrhenius(A=(12900,'m^3/(mol*s)'), n=1.54986, Ea=(-0.322199,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFILiNOPSSi->O',), solute=SoluteData(S=-1.8612854399118046,B=-2.67163283785438,E=12.74060234395135,L=-6.356904993066203,A=3.9647047598213128,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFILiNOPSSi->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFILiNOPSSi->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFILiNOPSSi->O
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 6,
+ label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing",
+ kinetics = Arrhenius(A=(286.34,'m^3/(mol*s)'), n=1.60471, Ea=(-29.5903,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing',), solute=SoluteData(S=-4.381373385806166,B=2.8115182826673752,E=-5.285110205702292,L=-10.646126189503287,A=3.0115609547759967,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_2R!H-inRing
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 7,
+ label = "Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing",
+ kinetics = Arrhenius(A=(792975,'m^3/(mol*s)'), n=1.43477, Ea=(-1.88935,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing',), solute=SoluteData(S=-1.3364640581249116,B=2.2649062563146116,E=-5.073553241797377,L=-5.039565264383372,A=3.7755240680656774,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFILiNOPSSi->O_N-2R!H-inRing
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
diff --git a/input/kinetics/families/Li_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/Li_Addition_MultipleBond/training/dictionary.txt
new file mode 100644
index 0000000000..a32cf4fe8c
--- /dev/null
+++ b/input/kinetics/families/Li_Addition_MultipleBond/training/dictionary.txt
@@ -0,0 +1,78 @@
+CH3LiN
+multiplicity 2
+1 *1 N u0 p1 c0 {2,S} {3,S} {6,S}
+2 *2 C u1 p0 c0 {1,S} {4,S} {5,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+
+CH3N
+1 *1 N u0 p1 c0 {2,D} {5,S}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {1,S}
+
+Li
+multiplicity 2
+1 *3 Li u1 p0 c0
+
+CH2LiO
+multiplicity 2
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 C u1 p0 c0 {1,S} {4,S} {5,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+CH2O
+1 *1 O u0 p2 c0 {2,D}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+C3H4LiO3
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 *1 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 *2 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 *3 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C3H4O3
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 *1 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+
+C2H4
+1 *1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 *2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C2H4Li
+multiplicity 2
+1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
diff --git a/input/kinetics/families/Li_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/Li_Addition_MultipleBond/training/reactions.py
new file mode 100644
index 0000000000..6254c5e616
--- /dev/null
+++ b/input/kinetics/families/Li_Addition_MultipleBond/training/reactions.py
@@ -0,0 +1,159 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_Addition_MultipleBond/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 1,
+ label = "CH3LiN <=> CH3N + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]N[CH2] <=> [Li] + N=C
+TS method summary for TS5 in [Li]N[CH2] <=> [Li] + N=C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 6.05139304 -0.13209844 0.04731853
+N -0.59090151 0.44974234 -0.13918199
+C -1.50102245 -0.40751439 0.06649375
+H -0.84130096 1.35681132 0.26234830
+H -2.43737623 -0.21216607 0.60231309
+H -1.36253440 -1.42264825 -0.30947313
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 9225.750515830967 J/mol
+""",
+)
+
+entry(
+ index = 2,
+ label = "CH2LiO <=> CH2O + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O[CH2] <=> [Li] + C=O
+TS method summary for TS2 in [Li]O[CH2] <=> [Li] + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 5.94953985 -0.41297703 -0.17000001
+O -1.44709358 -0.51595384 -0.58748736
+C -0.51807902 -0.11636709 0.05072105
+H -0.34294039 0.96399341 0.21662004
+H 0.21655881 -0.80519630 0.51008017
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 9134.820807836515 J/mol
+""",
+)
+
+entry(
+ index = 3,
+ label = "C3H4LiO3 <=> C3H4O3 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1
+TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.19853800 -1.72038300 -0.07266600
+O 1.76667000 0.85234100 0.00624500
+C 0.64157500 0.45596800 0.00446400
+O 0.35500500 -0.88546600 -0.06754100
+C -1.07057700 -1.09977700 0.11070100
+C -1.63216600 0.30832100 -0.11252500
+O -0.48175500 1.17430200 0.07309300
+H -1.23031400 -1.47803000 1.12084400
+H -1.39532400 -1.83156700 -0.62695100
+H -2.00519600 0.46029600 -1.12605700
+H -2.38753000 0.59754200 0.61515000
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 10990.041834280188 J/mol
+""",
+)
+
+entry(
+ index = 4,
+ label = "C2H4 + Li <=> C2H4Li",
+ degeneracy = 2.0,
+ kinetics = Arrhenius(A=(2.10799e+08,'cm^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: C=C + [Li] <=> [Li]C[CH2]
+TS method summary for TS12 in C=C + [Li] <=> [Li]C[CH2]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.32478100 0.48677200 -2.28010300
+C 0.66699000 0.47764200 0.12534900
+C 1.96387400 0.14162800 -0.10323100
+H -0.11605000 -0.27260900 0.16841800
+H 0.36914100 1.50519600 0.30784300
+H 2.27746800 -0.89206400 -0.20216200
+H 2.76028000 0.87702100 -0.06342100
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
diff --git a/input/kinetics/families/Li_NO_Ring_Opening/groups.py b/input/kinetics/families/Li_NO_Ring_Opening/groups.py
new file mode 100644
index 0000000000..c264762415
--- /dev/null
+++ b/input/kinetics/families/Li_NO_Ring_Opening/groups.py
@@ -0,0 +1,125 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_NO_Ring_Opening/groups"
+shortDesc = ""
+longDesc = """
+If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family.
+"""
+
+template(reactants=["Root"], products=["YJ"], ownReverse=False)
+
+reverse = "Li_NO_Ring_Opening_reverse"
+reversible = True
+
+reverseMap = {'*2': '*3', '*3': '*2'}
+
+reactantNum = 2
+
+productNum = 1
+
+autoGenerated = True
+
+recipe(actions=[
+ ['LOSE_RADICAL', '*3', 1],
+ ['BREAK_BOND', '*1', 1, '*2'],
+ ['FORM_BOND', '*1', 1, '*3'],
+ ['GAIN_RADICAL', '*2', 1],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 [O,N] u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_1NO->O",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S}
+3 C u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_1NO->O_Ext-2R-R",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]}
+3 C u0 {1,S}
+4 *3 Li u1 p0 c0
+5 C ux {2,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R",
+ group =
+"""
+1 *1 O u0 r1 {2,S} {3,S}
+2 *2 C u[0,1] r1 {1,S} {5,[S,D,T,B,Q]}
+3 C u0 r1 {1,S}
+4 *3 Li u1 p0 c0
+5 C ux r1 {2,[S,D,T,B,Q]} {6,S}
+6 R!H u0 r1 {5,S} {7,[S,D,T,B,Q]}
+7 R!H ux {6,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R",
+ group =
+"""
+1 *1 O u0 r1 {2,S} {3,S}
+2 *2 C u0 r1 {1,S} {5,S}
+3 C u0 r1 {1,S} {7,[S,D,T,B,Q]}
+4 *3 Li u1 p0 c0 r0
+5 C u0 r1 {2,S} {6,S}
+6 R!H u0 r1 {5,S}
+7 R!H ux {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "Root_N-1NO->O",
+ group =
+"""
+1 *1 N u0 r1 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u1 p0 c0 r0
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_1NO->O
+ L3: Root_1NO->O_Ext-2R-R
+ L4: Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R
+ L4: Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R
+ L2: Root_N-1NO->O
+"""
+)
+
diff --git a/input/kinetics/families/Li_NO_Ring_Opening/rules.py b/input/kinetics/families/Li_NO_Ring_Opening/rules.py
new file mode 100644
index 0000000000..8ef126a801
--- /dev/null
+++ b/input/kinetics/families/Li_NO_Ring_Opening/rules.py
@@ -0,0 +1,98 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_NO_Ring_Opening/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusBM(A=(1227.49,'m^3/(mol*s)'), n=1.78231, w0=(340580,'J/mol'), E0=(61995.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03079975817713572, var=13.049803001179814, Tref=1000.0, N=5, data_mean=0.0, correlation='Root',), solute=SoluteData(S=0.33752849960684006,B=-0.08726885649250123,E=0.37833778894270276,L=1.1498227049138072,A=0.073872744373486,comment=''), comment="""BM rule fitted to 5 training reactions at node Root
+ Total Standard Deviation in ln(k): 7.319393776850598"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 5 training reactions at node Root
+Total Standard Deviation in ln(k): 7.319393776850598""",
+ longDesc =
+"""
+BM rule fitted to 5 training reactions at node Root
+Total Standard Deviation in ln(k): 7.319393776850598
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_1NO->O",
+ kinetics = ArrheniusBM(A=(721.913,'m^3/(mol*s)'), n=1.85814, w0=(349800,'J/mol'), E0=(61620.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4375477450633406, var=24.504133425532565, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1NO->O',), solute=SoluteData(S=0.4590453878469358,B=-0.1677500099666882,E=0.6946943283413284,L=0.8027664740150602,A=0.3404928856360022,comment=''), comment="""BM rule fitted to 4 training reactions at node Root_1NO->O
+ Total Standard Deviation in ln(k): 11.023135587423338"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_1NO->O
+Total Standard Deviation in ln(k): 11.023135587423338""",
+ longDesc =
+"""
+BM rule fitted to 4 training reactions at node Root_1NO->O
+Total Standard Deviation in ln(k): 11.023135587423338
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_N-1NO->O",
+ kinetics = Arrhenius(A=(0.600821,'m^3/(mol*s)'), n=2.69163, Ea=(75.1245,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O',), solute=SoluteData(S=-0.148539053353543,B=0.2346557574042466,E=-0.8870883686517999,L=2.5380476285087967,A=-0.9926078206765788,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_1NO->O_Ext-2R-R",
+ kinetics = ArrheniusBM(A=(0.0811241,'m^3/(mol*s)'), n=3.0165, w0=(349800,'J/mol'), E0=(55933.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5578666757241915, var=40.08131913969709, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_Ext-2R-R',), solute=SoluteData(S=0.5933552756886175,B=-0.23163482172950375,E=0.6191898079346778,L=1.126493496999618,A=0.10351697123780944,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-2R-R
+ Total Standard Deviation in ln(k): 14.09361454656864"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-2R-R
+Total Standard Deviation in ln(k): 14.09361454656864""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-2R-R
+Total Standard Deviation in ln(k): 14.09361454656864
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R",
+ kinetics = Arrhenius(A=(1235,'m^3/(mol*s)'), n=1.47788, Ea=(57.5452,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R',), solute=SoluteData(S=0.6720034234692184,B=-0.5272433935924955,E=-0.04058233196442157,L=0.016250546098216745,A=-0.03472246433194898,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-6R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 6,
+ label = "Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R",
+ kinetics = Arrhenius(A=(32.0115,'m^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R',), solute=SoluteData(S=0.48393279894068975,B=0.3604817411402965,E=2.468332514419877,L=4.280078451074511,A=0.2780568400693335,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-2R-R_Ext-5R!H-R_Ext-3R-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
diff --git a/input/kinetics/families/Li_NO_Ring_Opening/training/dictionary.txt b/input/kinetics/families/Li_NO_Ring_Opening/training/dictionary.txt
new file mode 100644
index 0000000000..e3153cc0c7
--- /dev/null
+++ b/input/kinetics/families/Li_NO_Ring_Opening/training/dictionary.txt
@@ -0,0 +1,160 @@
+C2H4LiO
+multiplicity 2
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 *2 C u1 p0 c0 {2,S} {7,S} {8,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+C2H4O
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+Li
+multiplicity 2
+1 *3 Li u1 p0 c0
+
+C4H9LiN
+multiplicity 2
+1 *1 N u0 p1 c0 {4,S} {6,S} {15,S}
+2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S}
+5 *2 C u1 p0 c0 {3,S} {13,S} {14,S}
+6 *3 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {1,S}
+
+C4H9N
+1 *1 N u0 p1 c0 {4,S} {5,S} {14,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+C6H12LiO
+multiplicity 2
+1 *1 O u0 p2 c0 {6,S} {8,S}
+2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S}
+3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S}
+5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S}
+6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S}
+7 *2 C u1 p0 c0 {5,S} {19,S} {20,S}
+8 *3 Li u0 p0 c0 {1,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {7,S}
+
+C6H12O
+1 *1 O u0 p2 c0 {6,S} {7,S}
+2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S}
+3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S}
+4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S}
+6 *2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S}
+7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {7,S}
+
+C4H8LiO
+multiplicity 2
+1 *1 O u0 p2 c0 {4,S} {6,S}
+2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S}
+5 *2 C u1 p0 c0 {3,S} {13,S} {14,S}
+6 *3 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+
+C4H8O
+1 *1 O u0 p2 c0 {4,S} {5,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+C3H4O3
+1 *1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,D}
+4 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+
+C3H4LiO3
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 *1 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 *2 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 *3 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
diff --git a/input/kinetics/families/Li_NO_Ring_Opening/training/reactions.py b/input/kinetics/families/Li_NO_Ring_Opening/training/reactions.py
new file mode 100644
index 0000000000..1da4034421
--- /dev/null
+++ b/input/kinetics/families/Li_NO_Ring_Opening/training/reactions.py
@@ -0,0 +1,248 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_NO_Ring_Opening/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 1,
+ label = "C2H4LiO <=> C2H4O + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.79548e+09,'s^-1'), n=0.676137, Ea=(127.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC[CH2] <=> [Li] + O1CC1
+TS method summary for TS1 in [Li]OC[CH2] <=> [Li] + O1CC1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.73301400 -1.23426700 -0.49793500
+O 0.60551200 0.06249200 -0.10018600
+C -0.50388800 0.89554800 0.19652100
+C -1.00886000 -0.45148800 -0.03734900
+H -0.69990300 1.66086200 -0.55370500
+H -0.51073300 1.28290300 1.21479300
+H -1.15946900 -1.12920200 0.79035100
+H -1.35302600 -0.74247900 -1.01915400
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2253.8360605095613 J/mol
+""",
+)
+
+entry(
+ index = 2,
+ label = "C4H9LiN <=> C4H9N + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.41052e+13,'s^-1'), n=-0.0966111, Ea=(37.9728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]NCCC[CH2] <=> [Li] + N1CCCC1
+TS method summary for TS8 in [Li]NCCC[CH2] <=> [Li] + N1CCCC1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.79696000 -2.05316500 -1.00229800
+N -1.02753700 -0.82446500 0.31048300
+C -1.17602900 0.62975500 0.34728300
+C -0.04031000 1.23440900 -0.48523000
+C 1.26536000 0.60012900 0.03045100
+C 1.10536400 -0.89281200 0.16065300
+H -1.14744700 -1.20628300 1.24655300
+H -2.14778300 0.93882900 -0.05818200
+H -1.11834800 1.02433100 1.37055800
+H -0.18192200 0.97424700 -1.54208700
+H -0.02609500 2.32742400 -0.41948200
+H 2.09531900 0.85423100 -0.64191300
+H 1.50425000 1.03272800 1.00804200
+H 1.36740100 -1.36403600 1.10079100
+H 1.41475700 -1.48698600 -0.70029100
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 14], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 5600.017004537509 J/mol
+""",
+)
+
+entry(
+ index = 3,
+ label = "C6H12LiO <=> C6H12O + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(685907,'s^-1'), n=0.809304, Ea=(91.8794,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1
+TS method summary for TS4 in [Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.21778400 -2.51460800 1.52748300
+O 0.30780200 -0.93202600 1.17295000
+C 1.22507300 0.05015800 0.75305900
+C 1.16007100 0.34370200 -0.74604900
+C -0.18415100 0.88158700 -1.26317700
+C -1.37708100 -0.08782900 -1.14193800
+C -2.18529400 -0.00383000 0.17331100
+C -1.43642000 -0.15241200 1.46687200
+H 2.23706500 -0.28675900 1.01225300
+H 1.05582400 0.98241000 1.31722700
+H 1.94770800 1.07203000 -0.98005100
+H 1.41088600 -0.57386900 -1.29204500
+H -0.05269600 1.13539800 -2.32063300
+H -0.42385200 1.82754000 -0.75961200
+H -1.02546000 -1.11603800 -1.28152500
+H -2.08272100 0.11086500 -1.95663300
+H -2.68514000 0.97783700 0.18386800
+H -2.97901800 -0.75853500 0.12355800
+H -1.85839500 -0.83027000 2.20556000
+H -1.01299600 0.74101900 1.91000900
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol
+* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 19], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 648.5792529213884 J/mol
+""",
+)
+
+entry(
+ index = 4,
+ label = "C4H8LiO <=> C4H8O + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(9.68382e+12,'s^-1'), n=-0.0538311, Ea=(99.5874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OCCC[CH2] <=> [Li] + O1CCCC1
+TS method summary for TS5 in [Li]OCCC[CH2] <=> [Li] + O1CCCC1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.18875700 4.40146700 -0.15965700
+O 1.25526000 4.50560200 1.18500100
+C 1.81848000 4.05586800 2.39368600
+C 3.04718900 4.92469900 2.67844800
+C 2.59628200 6.35626200 2.34735900
+C 1.87760200 6.33368500 1.02998700
+H 2.48003000 6.25991400 0.13113900
+H 1.09474400 4.15021500 3.21790700
+H 2.09303800 2.99768000 2.31072700
+H 3.86832600 4.63175200 2.01575200
+H 3.39490700 4.82429600 3.71124200
+H 1.92993300 6.72532100 3.13318700
+H 3.45844200 7.03440200 2.30740100
+H 0.97428300 6.92366500 0.92199700
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1463.7250120069011 J/mol
+""",
+)
+
+entry(
+ index = 5,
+ label = "C3H4O3 + Li <=> C3H4LiO3",
+ degeneracy = 2.0,
+ kinetics = Arrhenius(A=(6.40229e+07,'cm^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0971475333838443,B=1.0651724160645786,E=2.8149716305609487,L=7.643459730707861,A=0.5170156663408971,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]
+TS method summary for TS1 in O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+O -1.86849600 -0.34389700 0.15565300
+C -0.66560700 -0.08480900 0.09252000
+O -0.21610600 1.13496900 -0.11650000
+C 1.46459400 1.02715100 -0.12713400
+C 1.62862000 -0.44407800 0.11303000
+O 0.26269000 -1.02218000 0.23159700
+H 1.74745400 1.69347200 0.67895300
+H 1.71712500 1.39749600 -1.11346200
+H 2.10022500 -0.97192200 -0.71484300
+H 2.13009200 -0.68039600 1.05062500
+Li -2.71413000 1.28166300 -0.09846000
+
+1D rotors:
+* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2574.2194772490175 J/mol
+""",
+)
+
diff --git a/input/kinetics/families/Li_NO_Substitution/groups.py b/input/kinetics/families/Li_NO_Substitution/groups.py
new file mode 100644
index 0000000000..fae4b443f8
--- /dev/null
+++ b/input/kinetics/families/Li_NO_Substitution/groups.py
@@ -0,0 +1,447 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_NO_Substitution/groups"
+shortDesc = ""
+longDesc = """
+If a birad, the reacting site *3 must be a triplet instead of singlet for this reaction family.
+"""
+
+template(reactants=["Root"], products=["O-RR_or_RRrad", "YJ"], ownReverse=False)
+
+reverse = "Li_NO_Substitution_reverse"
+reversible = True
+
+reactantNum = 2
+
+productNum = 2
+
+autoGenerated = True
+
+recipe(actions=[
+ ['LOSE_RADICAL', '*3', 1],
+ ['BREAK_BOND', '*1', 1, '*2'],
+ ['FORM_BOND', '*1', 1, '*3'],
+ ['GAIN_RADICAL', '*2', 1],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *1 [O,N] u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_1NO->O",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_1NO->O_Ext-3R-R",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 C u0 {1,S} {5,[S,D,T,B,Q]}
+4 *3 Li u1 p0 c0
+5 C ux {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "Root_1NO->O_Ext-3R-R_2R->C",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S}
+3 C u0 {1,S} {5,[S,D,T,B,Q]}
+4 *3 Li u1 p0 c0
+5 C ux {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S}
+3 C u0 {1,S} {5,[S,D,T,B,Q]}
+4 *3 Li u1 p0 c0
+5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]}
+6 R!H ux {5,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "Root_1NO->O_Ext-3R-R_N-2R->C",
+ group =
+"""
+1 *1 O u0 r0 {2,S} {3,S}
+2 *2 H u0 r0 {1,S}
+3 C u0 r0 {1,S} {5,S}
+4 *3 Li u1 p0 c0 r0
+5 C u0 r0 {3,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "Root_1NO->O_3R->C",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 C u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 7,
+ label = "Root_1NO->O_3R->C_Ext-2R-R",
+ group =
+"""
+1 *1 O u0 r0 {2,S} {3,S}
+2 *2 R u0 r0 {1,S} {5,[S,D,T,B,Q]}
+3 C u0 r0 {1,S}
+4 *3 Li u1 p0 c0 r0
+5 R!H ux {2,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 8,
+ label = "Root_1NO->O_3R->C_2R->C",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S}
+3 C u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 9,
+ label = "Root_1NO->O_3R->C_N-2R->C",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 H u[0,1] {1,S}
+3 C u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 10,
+ label = "Root_1NO->O_N-3R->C",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 11,
+ label = "Root_1NO->O_N-3R->C_2R->C",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 12,
+ label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R",
+ group =
+"""
+1 *1 O u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S} {5,[S,D,T,B,Q]}
+3 H u0 {1,S}
+4 *3 Li u1 p0 c0
+5 R!H ux {2,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 13,
+ label = "Root_1NO->O_N-3R->C_N-2R->C",
+ group =
+"""
+1 *1 O u0 r0 {2,S} {3,S}
+2 *2 H u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u1 p0 c0 r0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 14,
+ label = "Root_N-1NO->O",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 R u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 15,
+ label = "Root_N-1NO->O_Ext-2R-R",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 C u0 {1,S} {5,S}
+3 H u0 {1,S}
+4 *3 Li u1 p0 c0
+5 C u0 {2,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 16,
+ label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R",
+ group =
+"""
+1 *1 N u0 r0 {2,S} {3,S} {6,[S,D,T,B,Q]}
+2 *2 C u0 r0 {1,S} {5,S}
+3 H u0 r0 {1,S}
+4 *3 Li u1 p0 c0 r0
+5 C u0 r0 {2,S}
+6 R!H ux {1,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 17,
+ label = "Root_N-1NO->O_Ext-1N-R",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S} {5,[S,D,T,B,Q]}
+2 *2 R u[0,1] {1,S}
+3 R u0 {1,S}
+4 *3 Li u1 p0 c0
+5 C ux {1,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 18,
+ label = "Root_N-1NO->O_Ext-1N-R_Ext-3R-R",
+ group =
+"""
+1 *1 N u0 r0 {2,S} {3,S} {5,S}
+2 *2 R u0 r0 {1,S}
+3 R u0 r0 {1,S} {6,[S,D,T,B,Q]}
+4 *3 Li u1 p0 c0 r0
+5 C u0 r0 {1,S}
+6 R!H ux {3,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 19,
+ label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S} {5,S}
+2 *2 R u0 {1,S}
+3 H u0 {1,S}
+4 *3 Li u1 p0 c0
+5 C u0 {1,S} {6,S}
+6 C u0 {5,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 20,
+ label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C",
+ group =
+"""
+1 *1 N u0 r0 {2,S} {3,S} {5,S}
+2 *2 C u0 r0 {1,S}
+3 H u0 r0 {1,S}
+4 *3 Li u1 p0 c0 r0
+5 C u0 r0 {1,S} {6,S}
+6 C u0 r0 {5,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 21,
+ label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C",
+ group =
+"""
+1 *1 N u0 r0 {2,S} {3,S} {5,S}
+2 *2 H u0 r0 {1,S}
+3 H u0 r0 {1,S}
+4 *3 Li u1 p0 c0 r0
+5 C u0 r0 {1,S} {6,S}
+6 C u0 r0 {5,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 22,
+ label = "Root_N-1NO->O_Ext-1N-R_3R->C",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S} {5,[S,D,T,B,Q]}
+2 *2 R u[0,1] {1,S}
+3 C u0 {1,S}
+4 *3 Li u1 p0 c0
+5 C ux {1,[S,D,T,B,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 23,
+ label = "Root_N-1NO->O_Ext-1N-R_N-3R->C",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S} {5,S}
+2 *2 R u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u1 p0 c0
+5 C u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 24,
+ label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C",
+ group =
+"""
+1 *1 N u0 r0 {2,S} {3,S} {5,S}
+2 *2 C u0 r0 {1,S}
+3 H u0 r0 {1,S}
+4 *3 Li u1 p0 c0 r0
+5 C u0 r0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 25,
+ label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C",
+ group =
+"""
+1 *1 N u0 r0 {2,S} {3,S} {5,S}
+2 *2 H u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u1 p0 c0 r0
+5 C u0 r0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 26,
+ label = "Root_N-1NO->O_2R->C",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 C u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 27,
+ label = "Root_N-1NO->O_N-2R->C",
+ group =
+"""
+1 *1 N u0 {2,S} {3,S}
+2 *2 H u[0,1] {1,S}
+3 H u0 {1,S}
+4 *3 Li u1 p0 c0
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_1NO->O
+ L3: Root_1NO->O_Ext-3R-R
+ L4: Root_1NO->O_Ext-3R-R_2R->C
+ L5: Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R
+ L4: Root_1NO->O_Ext-3R-R_N-2R->C
+ L3: Root_1NO->O_3R->C
+ L4: Root_1NO->O_3R->C_Ext-2R-R
+ L4: Root_1NO->O_3R->C_2R->C
+ L4: Root_1NO->O_3R->C_N-2R->C
+ L3: Root_1NO->O_N-3R->C
+ L4: Root_1NO->O_N-3R->C_2R->C
+ L5: Root_1NO->O_N-3R->C_2R->C_Ext-2C-R
+ L4: Root_1NO->O_N-3R->C_N-2R->C
+ L2: Root_N-1NO->O
+ L3: Root_N-1NO->O_Ext-2R-R
+ L4: Root_N-1NO->O_Ext-2R-R_Ext-1N-R
+ L3: Root_N-1NO->O_Ext-1N-R
+ L4: Root_N-1NO->O_Ext-1N-R_Ext-3R-R
+ L4: Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R
+ L5: Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C
+ L5: Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C
+ L4: Root_N-1NO->O_Ext-1N-R_3R->C
+ L4: Root_N-1NO->O_Ext-1N-R_N-3R->C
+ L5: Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C
+ L5: Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C
+ L3: Root_N-1NO->O_2R->C
+ L3: Root_N-1NO->O_N-2R->C
+"""
+)
+
diff --git a/input/kinetics/families/Li_NO_Substitution/rules.py b/input/kinetics/families/Li_NO_Substitution/rules.py
new file mode 100644
index 0000000000..69f5a30ee1
--- /dev/null
+++ b/input/kinetics/families/Li_NO_Substitution/rules.py
@@ -0,0 +1,428 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_NO_Substitution/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusBM(A=(7.97763e+29,'m^3/(mol*s)'), n=-6.04468, w0=(344168,'J/mol'), E0=(110839,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5458441168724937, var=20.203373378765544, Tref=1000.0, N=19, data_mean=0.0, correlation='Root',), solute=SoluteData(S=-0.010565736153913763,B=-0.7253649083879653,E=1.386083637455815,L=6.8165930491637114,A=-1.435888442285531,comment=''), comment="""BM rule fitted to 19 training reactions at node Root
+ Total Standard Deviation in ln(k): 10.382383490573236"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 19 training reactions at node Root
+Total Standard Deviation in ln(k): 10.382383490573236""",
+ longDesc =
+"""
+BM rule fitted to 19 training reactions at node Root
+Total Standard Deviation in ln(k): 10.382383490573236
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_1NO->O",
+ kinetics = ArrheniusBM(A=(9.10449e+09,'m^3/(mol*s)'), n=-0.313758, w0=(366633,'J/mol'), E0=(72889.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1611463542360044, var=21.210502202651398, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_1NO->O',), solute=SoluteData(S=-0.4736115191982454,B=1.9540822112356036,E=-0.5427233500319099,L=7.130596504385032,A=-1.2432131195339278,comment=''), comment="""BM rule fitted to 9 training reactions at node Root_1NO->O
+ Total Standard Deviation in ln(k): 9.637669867210764"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 9 training reactions at node Root_1NO->O
+Total Standard Deviation in ln(k): 9.637669867210764""",
+ longDesc =
+"""
+BM rule fitted to 9 training reactions at node Root_1NO->O
+Total Standard Deviation in ln(k): 9.637669867210764
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_N-1NO->O",
+ kinetics = ArrheniusBM(A=(1.34182e+36,'m^3/(mol*s)'), n=-7.84383, w0=(323950,'J/mol'), E0=(115771,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5940410723380585, var=21.164744873534378, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1NO->O',), solute=SoluteData(S=0.3135663119771183,B=-2.600977892124463,E=2.7362485286972222,L=6.596790630508785,A=-1.5707611682116538,comment=''), comment="""BM rule fitted to 10 training reactions at node Root_N-1NO->O
+ Total Standard Deviation in ln(k): 10.715380742793819"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1NO->O
+Total Standard Deviation in ln(k): 10.715380742793819""",
+ longDesc =
+"""
+BM rule fitted to 10 training reactions at node Root_N-1NO->O
+Total Standard Deviation in ln(k): 10.715380742793819
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_1NO->O_Ext-3R-R",
+ kinetics = ArrheniusBM(A=(3.63405e+06,'m^3/(mol*s)'), n=0.555377, w0=(366633,'J/mol'), E0=(69161,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.054212270522640466, var=102.09950648040343, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R',), solute=SoluteData(S=-4.612069846769863,B=6.379083530822041,E=-2.48216933532115,L=17.971289996005464,A=-3.5664728220181066,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-3R-R
+ Total Standard Deviation in ln(k): 20.392917077921744"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-3R-R
+Total Standard Deviation in ln(k): 20.392917077921744""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_1NO->O_Ext-3R-R
+Total Standard Deviation in ln(k): 20.392917077921744
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_1NO->O_3R->C",
+ kinetics = ArrheniusBM(A=(1.68239e+12,'m^3/(mol*s)'), n=-0.883108, w0=(366633,'J/mol'), E0=(77852.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09280652235482556, var=38.908608547879545, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_3R->C',), solute=SoluteData(S=0.9150724970755462,B=-0.16182584467440603,E=0.38665068600989,L=2.216284779857066,A=-0.16508208990362655,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C
+ Total Standard Deviation in ln(k): 12.738071166933958"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C
+Total Standard Deviation in ln(k): 12.738071166933958""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_1NO->O_3R->C
+Total Standard Deviation in ln(k): 12.738071166933958
+""",
+)
+
+entry(
+ index = 6,
+ label = "Root_1NO->O_N-3R->C",
+ kinetics = ArrheniusBM(A=(3.17442e+12,'m^3/(mol*s)'), n=-1.01759, w0=(366633,'J/mol'), E0=(75145.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.18465130592910087, var=26.753910386556523, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1NO->O_N-3R->C',), solute=SoluteData(S=1.3595713550003048,B=0.41468670211798514,E=0.1306579494663836,L=3.1796753263233897,A=-0.413127337631342,comment=''), comment="""BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C
+ Total Standard Deviation in ln(k): 10.833276273333311"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C
+Total Standard Deviation in ln(k): 10.833276273333311""",
+ longDesc =
+"""
+BM rule fitted to 3 training reactions at node Root_1NO->O_N-3R->C
+Total Standard Deviation in ln(k): 10.833276273333311
+""",
+)
+
+entry(
+ index = 7,
+ label = "Root_N-1NO->O_Ext-2R-R",
+ kinetics = ArrheniusBM(A=(4914.1,'m^3/(mol*s)'), n=1.45953, w0=(303700,'J/mol'), E0=(72713.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.152078718816271, var=9.439366190709487, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R',), solute=SoluteData(S=0.28057551252457447,B=-0.8246663789161423,E=5.38812625674999,L=-2.0719653167156395,A=0.3282698151699931,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R
+ Total Standard Deviation in ln(k): 6.541365480623387"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R
+Total Standard Deviation in ln(k): 6.541365480623387""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-2R-R
+Total Standard Deviation in ln(k): 6.541365480623387
+""",
+)
+
+entry(
+ index = 8,
+ label = "Root_N-1NO->O_Ext-1N-R",
+ kinetics = ArrheniusBM(A=(3.97301e+35,'m^3/(mol*s)'), n=-7.72356, w0=(330700,'J/mol'), E0=(98644.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.4597604209592234, var=18.196341773936673, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R',), solute=SoluteData(S=0.0913722740670098,B=-3.835487449485473,E=1.767602030374683,L=10.483564935274547,A=-2.3835122888169056,comment=''), comment="""BM rule fitted to 6 training reactions at node Root_N-1NO->O_Ext-1N-R
+ Total Standard Deviation in ln(k): 9.706809495929704"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1NO->O_Ext-1N-R
+Total Standard Deviation in ln(k): 9.706809495929704""",
+ longDesc =
+"""
+BM rule fitted to 6 training reactions at node Root_N-1NO->O_Ext-1N-R
+Total Standard Deviation in ln(k): 9.706809495929704
+""",
+)
+
+entry(
+ index = 9,
+ label = "Root_N-1NO->O_2R->C",
+ kinetics = Arrhenius(A=(0.0195886,'m^3/(mol*s)'), n=3.14118, Ea=(84.2094,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_2R->C',), solute=SoluteData(S=0.4647311008350492,B=-0.6358786386569057,E=2.801006161236384,L=2.7334437301409564,A=-0.9144280152126997,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 10,
+ label = "Root_N-1NO->O_N-2R->C",
+ kinetics = Arrhenius(A=(0.659898,'m^3/(mol*s)'), n=2.58171, Ea=(83.6183,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_N-2R->C',), solute=SoluteData(S=1.5615473494849261,B=-0.7116428278426055,E=3.179614429987762,L=4.4770035967308965,A=-1.14864956434239,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 11,
+ label = "Root_1NO->O_Ext-3R-R_2R->C",
+ kinetics = ArrheniusBM(A=(6.40568e-24,'m^3/(mol*s)'), n=9.08157, w0=(349800,'J/mol'), E0=(13091.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.015866472781220723, var=7.6818189250164, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_2R->C',), solute=SoluteData(S=0.9924180769702984,B=-0.5626434548437547,E=1.2308543810975598,L=1.7706108336453683,A=0.15078931432523807,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R_2R->C
+ Total Standard Deviation in ln(k): 5.5962081881296575"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R_2R->C
+Total Standard Deviation in ln(k): 5.5962081881296575""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_1NO->O_Ext-3R-R_2R->C
+Total Standard Deviation in ln(k): 5.5962081881296575
+""",
+)
+
+entry(
+ index = 12,
+ label = "Root_1NO->O_Ext-3R-R_N-2R->C",
+ kinetics = Arrhenius(A=(28.4854,'m^3/(mol*s)'), n=2.01563, Ea=(41.6247,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_N-2R->C',), solute=SoluteData(S=-10.216557770510024,B=13.320810516487837,E=-6.195193051739859,L=34.171969158365556,A=-7.2837349583614515,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 13,
+ label = "Root_1NO->O_3R->C_Ext-2R-R",
+ kinetics = Arrhenius(A=(6.56049e-05,'m^3/(mol*s)'), n=3.90036, Ea=(53.1427,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_Ext-2R-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_Ext-2R-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_Ext-2R-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_Ext-2R-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 14,
+ label = "Root_1NO->O_3R->C_2R->C",
+ kinetics = Arrhenius(A=(0.151296,'m^3/(mol*s)'), n=2.99312, Ea=(61.1721,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_2R->C',), solute=SoluteData(S=1.0238970984530265,B=-0.3025996307928983,E=0.2595121908447656,L=1.6966108246677805,A=-0.015281295369280024,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 15,
+ label = "Root_1NO->O_3R->C_N-2R->C",
+ kinetics = Arrhenius(A=(3.23504,'m^3/(mol*s)'), n=2.2533, Ea=(40.5055,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_3R->C_N-2R->C',), solute=SoluteData(S=0.8062478956980659,B=-0.021052058555913744,E=0.5137891811750144,L=2.735958735046352,A=-0.3148828844379731,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_3R->C_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 16,
+ label = "Root_1NO->O_N-3R->C_2R->C",
+ kinetics = ArrheniusBM(A=(4.84858,'m^3/(mol*s)'), n=2.49415, w0=(349800,'J/mol'), E0=(68008.4,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06199030811265697, var=0.6767733884365271, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C',), solute=SoluteData(S=1.3220046813792519,B=0.9177550104512987,E=0.04513290140655837,L=3.840149441710696,A=-0.28757508300632256,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C
+ Total Standard Deviation in ln(k): 1.8049746693423863"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C
+Total Standard Deviation in ln(k): 1.8049746693423863""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_1NO->O_N-3R->C_2R->C
+Total Standard Deviation in ln(k): 1.8049746693423863
+""",
+)
+
+entry(
+ index = 17,
+ label = "Root_1NO->O_N-3R->C_N-2R->C",
+ kinetics = Arrhenius(A=(1667.57,'m^3/(mol*s)'), n=1.38859, Ea=(49.0582,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_N-2R->C',), solute=SoluteData(S=1.4347047022424106,B=-0.591449914548642,E=0.30170804558603403,L=1.858727095548777,A=-0.6642318468813809,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 18,
+ label = "Root_N-1NO->O_Ext-2R-R_Ext-1N-R",
+ kinetics = Arrhenius(A=(29.6864,'m^3/(mol*s)'), n=2.19262, Ea=(108.699,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-2R-R_Ext-1N-R',), solute=SoluteData(S=-0.6950335428875951,B=-1.1701886888855062,E=-2.145575219279795,L=0.5523865597784834,A=-0.8229457008818328,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-2R-R_Ext-1N-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 19,
+ label = "Root_N-1NO->O_Ext-1N-R_Ext-3R-R",
+ kinetics = Arrhenius(A=(0.000854381,'m^3/(mol*s)'), n=3.23101, Ea=(69.319,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-3R-R',), solute=SoluteData(S=0.9762326836232997,B=0.3941281870890212,E=-0.16183134320468961,L=4.026989260299446,A=-0.6740917883591753,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-3R-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-3R-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-3R-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 20,
+ label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R",
+ kinetics = ArrheniusBM(A=(1.83741e+33,'m^3/(mol*s)'), n=-7.03422, w0=(323950,'J/mol'), E0=(108551,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.142555979882132, var=30.62281858092808, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R',), solute=SoluteData(S=0.863017030277482,B=-0.7862428964274454,E=0.8580999216461198,L=0.5789259436028682,A=-0.29297988438229017,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R
+ Total Standard Deviation in ln(k): 21.502212646244704"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R
+Total Standard Deviation in ln(k): 21.502212646244704""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R
+Total Standard Deviation in ln(k): 21.502212646244704
+""",
+)
+
+entry(
+ index = 21,
+ label = "Root_N-1NO->O_Ext-1N-R_3R->C",
+ kinetics = Arrhenius(A=(0.0059447,'m^3/(mol*s)'), n=2.92332, Ea=(72.4476,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_3R->C',), solute=SoluteData(S=0.5744890931378948,B=0.2855711005089523,E=-1.291148672431544,L=2.4540989125088446,A=-0.2528218771773645,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_3R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_3R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_3R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 22,
+ label = "Root_N-1NO->O_Ext-1N-R_N-3R->C",
+ kinetics = ArrheniusBM(A=(1.66508e+34,'m^3/(mol*s)'), n=-7.19187, w0=(323950,'J/mol'), E0=(106743,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-4.505603852756906, var=24.399563143113603, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_N-3R->C',), solute=SoluteData(S=-1.3642610964570498,B=-11.06006909582796,E=5.1711961772960455,L=27.631224775816627,A=-6.394100149300156,comment=''), comment="""BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C
+ Total Standard Deviation in ln(k): 21.223184831612095"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C
+Total Standard Deviation in ln(k): 21.223184831612095""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C
+Total Standard Deviation in ln(k): 21.223184831612095
+""",
+)
+
+entry(
+ index = 23,
+ label = "Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R",
+ kinetics = Arrhenius(A=(0.0314082,'m^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_Ext-3R-R_2R->C_Ext-5R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 24,
+ label = "Root_1NO->O_N-3R->C_2R->C_Ext-2C-R",
+ kinetics = Arrhenius(A=(0.432458,'m^3/(mol*s)'), n=2.84015, Ea=(54.2306,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1NO->O_N-3R->C_2R->C_Ext-2C-R',), solute=SoluteData(S=1.623170138973233,B=1.2667975612721842,E=-0.32752995070714125,L=3.125868783933266,A=-0.5095858567709188,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_1NO->O_N-3R->C_2R->C_Ext-2C-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 25,
+ label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C",
+ kinetics = Arrhenius(A=(0.495802,'m^3/(mol*s)'), n=2.70018, Ea=(96.2062,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C',), solute=SoluteData(S=0.7729226689305377,B=-1.2527501488111554,E=0.597866133925776,L=-1.1782169835459175,A=-0.3753151107905479,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 26,
+ label = "Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C",
+ kinetics = Arrhenius(A=(0.00611439,'m^3/(mol*s)'), n=3.01423, Ea=(78.6803,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C',), solute=SoluteData(S=0.9531113916244263,B=-0.31973564404373533,E=1.1183337093664636,L=2.336068870751654,A=-0.21064465797403237,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_Ext-5R!H-R_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 27,
+ label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C",
+ kinetics = Arrhenius(A=(1.28885,'m^3/(mol*s)'), n=2.72614, Ea=(98.7959,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C',), solute=SoluteData(S=4.188534410819756,B=-13.423890383748061,E=-1.8125464291642417,L=29.657494205929744,A=-11.982022615849043,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 28,
+ label = "Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C",
+ kinetics = Arrhenius(A=(0.0346984,'m^3/(mol*s)'), n=2.88658, Ea=(79.6336,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C',), solute=SoluteData(S=-6.9170566037338554,B=-8.69624780790786,E=12.154938783756332,L=25.604955345703505,A=-0.8061776827512686,comment=''), comment="""BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-1NO->O_Ext-1N-R_N-3R->C_N-2R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
diff --git a/input/kinetics/families/Li_NO_Substitution/training/dictionary.txt b/input/kinetics/families/Li_NO_Substitution/training/dictionary.txt
new file mode 100644
index 0000000000..e543275165
--- /dev/null
+++ b/input/kinetics/families/Li_NO_Substitution/training/dictionary.txt
@@ -0,0 +1,335 @@
+C2H5
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+CH3LiO
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C3H8O
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+Li
+multiplicity 2
+1 *3 Li u1 p0 c0
+
+CH3
+multiplicity 2
+1 *2 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CH4LiN
+1 *1 N u0 p1 c0 {2,S} {3,S} {7,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {1,S}
+
+C2H7N
+1 *1 N u0 p1 c0 {2,S} {3,S} {10,S}
+2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {1,S}
+
+H
+multiplicity 2
+1 *2 H u1 p0 c0
+
+C2H6LiN
+1 *1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+
+C2H7N-2
+1 *1 N u0 p1 c0 {2,S} {3,S} {10,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 *2 H u0 p0 c0 {1,S}
+
+C3H9N
+1 *1 N u0 p1 c0 {2,S} {4,S} {13,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+
+C2H6LiN-2
+1 *1 N u0 p1 c0 {2,S} {4,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {1,S}
+
+C3H9N-2
+1 *1 N u0 p1 c0 {2,S} {4,S} {13,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+
+C3H8LiN
+1 *1 N u0 p1 c0 {2,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+5 *3 Li u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+
+C3H9N-3
+1 *1 N u0 p1 c0 {2,S} {4,S} {13,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 *2 H u0 p0 c0 {1,S}
+
+HLiO
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *3 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+H2O
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+H2LiN
+1 *1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 *3 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+H3N
+1 *1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 *2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CH4O
+1 *1 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *2 H u0 p0 c0 {1,S}
+
+CH4O-2
+1 *1 O u0 p2 c0 {2,S} {6,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+
+CH5N
+1 *1 N u0 p1 c0 {2,S} {6,S} {7,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *2 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+
+C2H6O
+1 *1 O u0 p2 c0 {2,S} {9,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+
+C2H5LiO
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+C2H6O-2
+1 *1 O u0 p2 c0 {2,S} {9,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 *2 H u0 p0 c0 {1,S}
+
+C2H7N-3
+1 *1 N u0 p1 c0 {2,S} {9,S} {10,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {1,S}
+
+C2H6O-3
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+C3H8O-2
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+CH5N-2
+1 *1 N u0 p1 c0 {2,S} {6,S} {7,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+
+C2H7N-4
+1 *1 N u0 p1 c0 {2,S} {9,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 *2 H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {1,S}
+
+C4H10O2
+1 *1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S}
+5 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {6,S}
+
+C3H7LiO2
+1 O u0 p2 c0 {3,S} {5,S}
+2 *1 O u0 p2 c0 {4,S} {6,S}
+3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+6 *3 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
diff --git a/input/kinetics/families/Li_NO_Substitution/training/reactions.py b/input/kinetics/families/Li_NO_Substitution/training/reactions.py
new file mode 100644
index 0000000000..eb07384efb
--- /dev/null
+++ b/input/kinetics/families/Li_NO_Substitution/training/reactions.py
@@ -0,0 +1,814 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Li_NO_Substitution/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 1,
+ label = "C2H5 + CH3LiO <=> C3H8O + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC + C[CH2] <=> [Li] + COCC
+TS method summary for TS2 in [Li]OC + C[CH2] <=> [Li] + COCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.95543900 -2.06606100 0.49168200
+C -1.75006400 0.40919300 0.35197900
+C -0.92556700 -0.39675200 -0.59963000
+O 0.88790900 -0.39946500 0.11588300
+C 1.47810800 0.86505900 -0.03509700
+H -1.29395600 1.37884800 0.56898500
+H -1.90037200 -0.11068200 1.30024000
+H -2.74501400 0.61653300 -0.07202800
+H -1.15395000 -1.45760200 -0.67306700
+H -0.66073800 0.05265400 -1.54957700
+H 1.04427800 1.60592100 0.65130900
+H 1.36341600 1.24189300 -1.06273700
+H 2.55152500 0.80698400 0.17628500
+
+1D rotors:
+pivots: [2, 3], dihedral: [6, 2, 3, 9], rotor symmetry: 3, max scan energy: 4.07 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 11], invalidation reason: Two consecutive points are inconsistent by more than 0.60 kJ/molTwo consecutive points are inconsistent by more than 0.75 kJ/molTwo consecutive points are inconsistent by more than 0.80 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 2,
+ label = "CH3 + CH4LiN <=> C2H7N + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(514.959,'cm^3/(mol*s)'), n=2.75171, Ea=(19.1236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]NC + [CH3] <=> [Li] + CNC
+TS method summary for TS4 in [Li]NC + [CH3] <=> [Li] + CNC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.55807100 1.25431300 2.17607900
+C 0.45911900 -0.67732400 0.78010500
+N 2.03979300 0.43783800 1.54272500
+C 2.89461700 0.71861100 0.39194100
+H 1.12159700 -1.42531300 0.36122300
+H -0.04238100 -0.07878800 0.02372200
+H -0.21042200 -1.07927100 1.53776200
+H 2.46067500 -0.31310800 2.08791500
+H 3.84954800 1.15732300 0.70479900
+H 2.40476300 1.44613800 -0.26337200
+H 3.12222700 -0.17403500 -0.20975200
+
+1D rotors:
+pivots: [3, 4], dihedral: [1, 3, 4, 9], rotor symmetry: 3, max scan energy: 8.43 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 8.029132914089132e-10 J/mol
+""",
+)
+
+entry(
+ index = 3,
+ label = "H + C2H6LiN <=> C2H7N-2 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(8.98085e+08,'cm^3/(mol*s)'), n=1.22191, Ea=(-78.8037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]N(C)C + [H] <=> [Li] + CNC
+TS method summary for TS5 in [Li]N(C)C + [H] <=> [Li] + CNC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li -0.01255156 -2.15540609 0.17281461
+C -1.18904595 0.48655227 -0.00173058
+N -0.00119847 -0.32330655 0.13512720
+C 1.19572522 0.47240045 -0.00552380
+H -1.29496161 1.17270913 0.84939970
+H -2.08251863 -0.14341129 -0.03173585
+H -1.18193779 1.09526007 -0.91713761
+H -0.00888523 -1.23541538 -1.24714949
+H 2.08165534 -0.16803921 -0.03714132
+H 1.31181522 1.15820060 0.84456073
+H 1.19338693 1.08020408 -0.92156070
+
+1D rotors:
+* Invalidated! pivots: [1, 3], dihedral: [6, 1, 3, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1057.5062115419946 J/mol
+""",
+)
+
+entry(
+ index = 4,
+ label = "C2H5 + CH4LiN <=> C3H9N + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(57.4636,'cm^3/(mol*s)'), n=2.93295, Ea=(29.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]NC + C[CH2] <=> [Li] + CNCC
+TS method summary for TS6 in [Li]NC + C[CH2] <=> [Li] + CNCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.86285000 -3.43375100 2.79902300
+C 0.98777800 -2.65086100 -0.09382000
+N 0.71786100 -3.57279300 1.00412300
+C 2.58209000 -4.54615500 1.38240100
+C 2.51791600 -5.74331000 0.47224200
+H 1.57842000 -1.80331500 0.26902300
+H 0.06101000 -2.23833800 -0.51244300
+H 1.54339700 -3.11115800 -0.92583100
+H 0.23428600 -4.38822600 0.63186500
+H 2.73940400 -4.78839100 2.43474500
+H 3.21675900 -3.72761600 1.05622300
+H 2.23662900 -5.46469700 -0.54831800
+H 1.79544000 -6.48501400 0.82582800
+H 3.48948500 -6.25526200 0.40261200
+
+1D rotors:
+pivots: [2, 3], dihedral: [6, 2, 3, 1], rotor symmetry: 3, max scan energy: 7.27 kJ/mol
+pivots: [4, 5], dihedral: [10, 4, 5, 12], rotor symmetry: 1, max scan energy: 4.84 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1827.7398650288437 J/mol
+""",
+)
+
+entry(
+ index = 5,
+ label = "CH3 + C2H6LiN-2 <=> C3H9N-2 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(563.399,'cm^3/(mol*s)'), n=2.71918, Ea=(25.4344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]NCC + [CH3] <=> [Li] + CNCC
+TS method summary for TS7 in [Li]NCC + [CH3] <=> [Li] + CNCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.05606100 -3.45546000 2.01224800
+C 1.02585900 -2.12623900 0.34507400
+N 1.00888800 -4.16659200 0.73566500
+C 2.41249300 -4.57313800 0.74711200
+C 2.59339300 -6.09431100 0.80785700
+H 1.60805900 -1.64413200 1.12608300
+H 0.03900700 -1.69160400 0.19949800
+H 1.57322900 -2.25185000 -0.58111600
+H 0.59390100 -4.45373900 -0.15068400
+H 2.88943300 -4.12236900 1.62589400
+H 2.95316600 -4.18843300 -0.13225800
+H 2.14825000 -6.57778000 -0.06703100
+H 2.11573400 -6.50891300 1.69885700
+H 3.65797100 -6.35433100 0.83047600
+
+1D rotors:
+pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.37 kJ/mol
+pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 3, max scan energy: 13.57 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1425.8896370647562 J/mol
+""",
+)
+
+entry(
+ index = 6,
+ label = "H + C3H8LiN <=> C3H9N-3 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.33693e+09,'cm^3/(mol*s)'), n=1.12822, Ea=(-71.4349,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]N(C)CC + [H] <=> [Li] + CNCC
+TS method summary for TS8 in [Li]N(C)CC + [H] <=> [Li] + CNCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.33837900 -4.64647900 1.22723600
+C 1.24491900 -2.34667300 0.49201700
+N 1.21107200 -3.75746400 0.84374800
+C 2.49783000 -4.39820300 0.61837300
+C 2.47997100 -5.87080600 1.02075500
+H 1.87369600 -1.78539800 1.19871100
+H 0.23758500 -1.91968100 0.53084900
+H 1.64161700 -2.16740400 -0.51925300
+H 0.20877800 -4.39361800 -0.34456500
+H 3.26953700 -3.86937200 1.20156400
+H 2.80323700 -4.30928200 -0.43751400
+H 1.74538600 -6.42456000 0.42730500
+H 2.23250200 -5.98351400 2.08218500
+H 3.45557400 -6.33643600 0.85626200
+
+1D rotors:
+* Invalidated! pivots: [1, 3], dihedral: [7, 1, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies
+pivots: [2, 4], dihedral: [10, 2, 4, 3], rotor symmetry: 1, max scan energy: 26.26 kJ/mol
+* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1071.2824706634553 J/mol
+""",
+)
+
+entry(
+ index = 7,
+ label = "H + HLiO <=> H2O + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O + [H] <=> [Li] + O
+TS method summary for TS9 in [Li]O + [H] <=> [Li] + O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.28826489 0.18010119 0.00207350
+O -0.36733064 0.11184220 0.00745957
+H 0.39396705 -1.32898954 -0.00633395
+H -1.27901258 -0.17912694 0.00905353
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2114.547977695349 J/mol
+""",
+)
+
+entry(
+ index = 8,
+ label = "H + H2LiN <=> H3N + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(4.12322e+09,'cm^3/(mol*s)'), n=1.12657, Ea=(-57.4909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]N + [H] <=> [Li] + N
+TS method summary for TS10 in [Li]N + [H] <=> [Li] + N:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.91584700 2.00773900 -1.02886800
+N 1.72410800 0.79367700 0.30433400
+H 3.35327200 1.38343900 -0.34462600
+H 1.91932800 0.99397300 1.28417000
+H 1.91839100 -0.20073000 0.19609500
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1435.1628987975923 J/mol
+""",
+)
+
+entry(
+ index = 9,
+ label = "H + CH3LiO <=> CH4O + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC + [H] <=> [Li] + CO
+TS method summary for TS11 in [Li]OC + [H] <=> [Li] + CO:
+Methods that successfully generated a TS guess:
+user guess 0,user guess 0,
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.05286763 0.11494012 -0.00863872
+O 0.38320517 0.12959365 -0.00264163
+C -1.00062168 -0.00723588 -0.00489942
+H 0.96172040 -1.23025812 0.00873654
+H -1.46633645 0.98431418 -0.00871499
+H -1.35936775 -0.54162168 0.88336582
+H -1.35623697 -0.54719021 -0.89107706
+
+1D rotors:
+pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 0.65 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1321.823066484516 J/mol
+""",
+)
+
+entry(
+ index = 10,
+ label = "CH3 + HLiO <=> CH4O-2 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O + [CH3] <=> [Li] + CO
+TS method summary for TS12 in [Li]O + [CH3] <=> [Li] + CO:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li -0.28748200 -0.18010600 1.00319500
+O 0.86993900 0.39784300 -0.11608000
+C 2.59811800 -0.51057100 -0.06290500
+H 0.96229700 1.06152900 -0.80658800
+H 3.25030100 0.31559600 0.18187100
+H 2.64875300 -0.90201200 -1.06889700
+H 2.43978600 -1.23892300 0.72228500
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2046.4105178239631 J/mol
+""",
+)
+
+entry(
+ index = 11,
+ label = "H + CH4LiN <=> CH5N + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.62458e+07,'cm^3/(mol*s)'), n=1.49444, Ea=(-71.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]NC + [H] <=> [Li] + CN
+TS method summary for TS13 in [Li]NC + [H] <=> [Li] + CN:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.97896700 2.55914500 -0.24504500
+N 1.69265600 1.43053300 0.36161000
+C 1.63546400 -0.02844300 0.34543400
+H 3.12243000 1.84764100 1.28691400
+H 1.03626400 1.77345000 1.06081000
+H 2.44491900 -0.42885900 -0.27310200
+H 0.69075100 -0.38108300 -0.09139200
+H 1.72952400 -0.48126300 1.34115700
+
+1D rotors:
+* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 4708.787281816518 J/mol
+""",
+)
+
+entry(
+ index = 12,
+ label = "C2H5 + HLiO <=> C2H6O + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O + C[CH2] <=> [Li] + CCO
+TS method summary for TS15 in [Li]O + C[CH2] <=> [Li] + CCO:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -2.57304700 0.27516400 -0.65750400
+C 1.54543100 -0.31294900 -0.20991200
+C 0.50691500 0.68250500 0.19066600
+O -1.20609000 -0.34489700 0.18644900
+H 1.31703400 -0.75838900 -1.18091300
+H 2.53974800 0.15487200 -0.28938100
+H 1.63329600 -1.12303200 0.51949300
+H 0.22894600 1.43785900 -0.53575000
+H 0.48492400 1.02184600 1.21876200
+H -1.09958300 -1.00876300 0.87538500
+
+1D rotors:
+pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 5.59 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1614.986893512281 J/mol
+""",
+)
+
+entry(
+ index = 13,
+ label = "H + C2H5LiO <=> C2H6O-2 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OCC + [H] <=> [Li] + CCO
+TS method summary for TS16 in [Li]OCC + [H] <=> [Li] + CCO:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.49143616 0.55729277 -0.12525674
+C -1.41113872 0.44040349 -0.02571704
+C -0.33003762 -0.62547457 0.03698411
+O 0.94967788 -0.09370527 -0.11768223
+H -1.37208971 0.96882848 -0.98064514
+H -2.40427692 -0.00332329 0.08351568
+H -1.26743662 1.17043881 0.77319839
+H -0.49296294 -1.36694873 -0.75554854
+H -0.39930548 -1.16567232 0.99075815
+H 1.34235779 0.48281906 1.16520496
+
+1D rotors:
+pivots: [2, 3], dihedral: [5, 2, 3, 4], rotor symmetry: 3, max scan energy: 13.87 kJ/mol
+pivots: [3, 4], dihedral: [2, 3, 4, 1], rotor symmetry: 1, max scan energy: 0.52 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1.736364652060729e-05 J/mol
+""",
+)
+
+entry(
+ index = 14,
+ label = "C2H5 + H2LiN <=> C2H7N-3 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(0.337329,'cm^3/(mol*s)'), n=3.54967, Ea=(34.4127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]N + C[CH2] <=> [Li] + CCN
+TS method summary for TS17 in [Li]N + C[CH2] <=> [Li] + CCN:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.24111023 0.88861561 0.00000000
+C -1.53683978 -0.23464256 0.00000000
+C -0.36949484 0.70943914 0.00000000
+N 1.25313058 -0.61428298 0.00000000
+H -1.53341411 -0.88051875 -0.88086808
+H -2.49375547 0.30282603 0.00000000
+H -1.53341411 -0.88051875 0.88086808
+H -0.26776509 1.30799358 -0.90233509
+H -0.26776509 1.30799358 0.90233509
+H 1.01858967 -1.18352112 -0.80784057
+H 1.01858967 -1.18352112 0.80784057
+
+1D rotors:
+pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 4.88 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2191.6345368658176 J/mol
+""",
+)
+
+entry(
+ index = 15,
+ label = "CH3 + CH3LiO <=> C2H6O-3 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC + [CH3] <=> [Li] + COC
+TS method summary for TS1 in [Li]OC + [CH3] <=> [Li] + COC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 6.51706400 -1.13632600 -3.21539400
+C 4.02423400 -1.41606000 -2.34418400
+O 5.56418700 -0.34050500 -2.05108800
+C 5.26882800 0.60085300 -1.05050100
+H 3.90830800 -1.82877700 -1.35110600
+H 4.26586000 -2.13817000 -3.11854700
+H 3.32573800 -0.64407500 -2.63764800
+H 4.99996100 0.11042200 -0.10400400
+H 4.43692100 1.25540800 -1.34741500
+H 6.14543300 1.23014000 -0.86797000
+
+1D rotors:
+* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 8], invalidation reason: Two consecutive points are inconsistent by more than 1.40 kJ/molTwo consecutive points are inconsistent by more than 1.52 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1526.5386694571223 J/mol
+""",
+)
+
+entry(
+ index = 16,
+ label = "CH3 + C2H5LiO <=> C3H8O-2 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OCC + [CH3] <=> [Li] + COCC
+TS method summary for TS3 in [Li]OCC + [CH3] <=> [Li] + COCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li -2.74010800 -4.87944000 -2.74685100
+C -2.29023200 -1.71339600 -1.09005000
+C -3.11923600 -1.87939400 -2.35977600
+O -3.12657200 -3.21901700 -2.79202100
+C -4.17095700 -3.35427200 -4.36839000
+H -1.25332700 -2.01355600 -1.26099300
+H -2.69616100 -2.32265000 -0.27855700
+H -2.29596500 -0.66546600 -0.76876900
+H -4.14967400 -1.54173400 -2.17015500
+H -2.70920200 -1.23314600 -3.15098300
+H -3.61682000 -2.67724300 -5.00431900
+H -5.11687000 -2.99859300 -3.98292400
+H -4.16500100 -4.39266700 -4.68634200
+
+1D rotors:
+pivots: [2, 3], dihedral: [6, 2, 3, 4], rotor symmetry: 3, max scan energy: 15.23 kJ/mol
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.64 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1616.2708289398845 J/mol
+""",
+)
+
+entry(
+ index = 17,
+ label = "CH3 + H2LiN <=> CH5N-2 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(5347.09,'cm^3/(mol*s)'), n=2.59727, Ea=(34.8806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]N + [CH3] <=> [Li] + CN
+TS method summary for TS14 in [Li]N + [CH3] <=> [Li] + CN:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.40811800 2.01328500 -0.85438200
+N 2.11561000 1.83611700 0.90968800
+C 1.73450000 -0.09747600 0.20605700
+H 2.80524200 1.62458700 1.63010700
+H 1.24512600 2.01206100 1.41033200
+H 2.64014000 -0.51618000 -0.22479700
+H 0.88533500 -0.08035300 -0.47199800
+H 1.49690500 -0.50092000 1.18138200
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 3733.7594052313543 J/mol
+""",
+)
+
+entry(
+ index = 18,
+ label = "H + C2H6LiN-2 <=> C2H7N-4 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.89074e+07,'cm^3/(mol*s)'), n=1.63253, Ea=(-67.2986,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]NCC + [H] <=> [Li] + CCN
+TS method summary for TS18 in [Li]NCC + [H] <=> [Li] + CCN:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 4.96386900 0.59677000 -2.24670800
+C 1.28798200 -0.93517900 -1.41482700
+C 2.04070800 0.34605900 -1.78351100
+N 3.41953300 0.41063200 -1.30736000
+H 1.79730100 -1.80886900 -1.82862700
+H 0.26120100 -0.91416400 -1.79495900
+H 1.23888400 -1.05694700 -0.32722800
+H 2.04864400 0.45971700 -2.87498700
+H 1.48295900 1.21378300 -1.39663000
+H 4.25148700 -0.92956300 -2.05992500
+H 3.45414500 0.04969200 -0.35434500
+
+1D rotors:
+pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.10 kJ/mol
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1260.011897897355 J/mol
+""",
+)
+
+entry(
+ index = 19,
+ label = "C4H10O2 + Li <=> C3H7LiO2 + CH3",
+ degeneracy = 2.0,
+ kinetics = Arrhenius(A=(62816.3,'cm^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: COCCOC + [Li] <=> [Li]OCCOC + [CH3]
+TS method summary for TS8 in COCCOC + [Li] <=> [Li]OCCOC + [CH3]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 3.39566800 -2.31746100 -6.27790800
+C 6.61867600 1.61571200 -3.37584500
+O 6.51399400 1.21245700 -4.72654400
+C 5.55433000 0.18656100 -4.92836400
+C 5.53861300 -0.15531900 -6.41417600
+O 4.59984900 -1.17164200 -6.66983100
+C 4.61304200 -1.56339100 -8.51793500
+H 7.37522700 2.39972300 -3.32963700
+H 6.92765900 0.78165200 -2.72975800
+H 5.66584700 2.01521300 -3.00024800
+H 4.55644800 0.52370000 -4.61045200
+H 5.81471700 -0.70639700 -4.34072100
+H 6.54752300 -0.47222600 -6.71292000
+H 5.29389200 0.75333700 -6.98165600
+H 3.88299800 -2.34830900 -8.69194200
+H 5.64580400 -1.86472100 -8.62906800
+H 4.34337200 -0.59145000 -8.90826500
+
+1D rotors:
+pivots: [2, 3], dihedral: [8, 2, 3, 4], rotor symmetry: 3, max scan energy: 9.81 kJ/mol
+pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.73 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for TS8 exists which is 32.05 kJ/mol lower.Two consecutive points are inconsistent by more than 13.53 kJ/molAnother conformer for TS8 exists which is 32.05 kJ/mol lower. But unable to propose troubleshooting methods.
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.85 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py
index 8166655c36..e0f6cc9a6a 100644
--- a/input/kinetics/families/R_Addition_MultipleBond/groups.py
+++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py
@@ -22,7 +22,7 @@
entry(
index = 0,
label = "R_R",
- group =
+ group =
"""
1 *1 R!H u0 {2,[D,T,B]}
2 *2 R!H u0 {1,[D,T,B]}
@@ -33,14 +33,14 @@
entry(
index = 1,
label = "YJ",
- group = "OR{HJ, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ}",
+ group = "OR{HJ, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ, LiJ}",
kinetics = None,
)
entry(
index = 2,
label = "Cb_Cb",
- group =
+ group =
"""
1 *1 [Cb,Cbf] u0 {2,B}
2 *2 [Cb,Cbf] u0 {1,B}
@@ -51,7 +51,7 @@
entry(
index = 3,
label = "Cb-R!H_Cb",
- group =
+ group =
"""
1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B}
2 *2 [Cb,Cbf] u0 {1,B}
@@ -64,7 +64,7 @@
entry(
index = 4,
label = "Cb-R!H_Cb-R!H",
- group =
+ group =
"""
1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]}
2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]}
@@ -79,7 +79,7 @@
entry(
index = 5,
label = "Cb-indeneDe_Cb-indeneNde",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S} {6,B}
2 *2 Cb u0 {1,B} {4,S} {7,B}
@@ -95,7 +95,7 @@
entry(
index = 6,
label = "Cb-indeneNde_Cb-indene_De",
- group =
+ group =
"""
1 *2 Cb u0 {2,B} {3,S} {6,B}
2 *1 Cb u0 {1,B} {4,S} {7,B}
@@ -111,7 +111,7 @@
entry(
index = 7,
label = "Cb-benzofuranNde_Cb-benzofuranDe",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S} {6,B}
2 *2 Cb u0 {1,B} {4,S} {7,B}
@@ -127,7 +127,7 @@
entry(
index = 8,
label = "Cb-R!H_Cb-H",
- group =
+ group =
"""
1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {5,B}
2 *2 [Cb,Cbf] u0 {1,B} {4,S}
@@ -141,7 +141,7 @@
entry(
index = 9,
label = "Cb-C-cyclic_Cb-H",
- group =
+ group =
"""
1 *1 [Cb,Cbf] u0 {2,B} {3,B} {4,[S,B]}
2 *2 Cb u0 {1,B} {8,S}
@@ -158,7 +158,7 @@
entry(
index = 10,
label = "Cbf-Cb-cyclic_Cb-H",
- group =
+ group =
"""
1 *1 Cbf u0 {2,B} {3,B} {4,B}
2 *2 Cb u0 {1,B} {8,S}
@@ -175,7 +175,7 @@
entry(
index = 11,
label = "Cb-Cd_Cb-H",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S} {5,B}
2 *2 Cb u0 {1,B} {4,S}
@@ -189,7 +189,7 @@
entry(
index = 12,
label = "Cb-Cs_Cb-H",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S} {5,B}
2 *2 Cb u0 {1,B} {4,S}
@@ -203,7 +203,7 @@
entry(
index = 13,
label = "Cb-H_Cb",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S}
2 *2 [Cb,Cbf] u0 {1,B}
@@ -215,7 +215,7 @@
entry(
index = 14,
label = "Cb-H_Cb-R!H",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S}
2 *2 [Cb,Cbf] u0 {1,B} {4,[S,B]} {5,B}
@@ -229,7 +229,7 @@
entry(
index = 15,
label = "Cb-H_Cb-indeneNde",
- group =
+ group =
"""
1 Cb u0 {2,B} {4,S}
2 *2 Cb u0 {1,B} {3,B} {5,S}
@@ -245,7 +245,7 @@
entry(
index = 16,
label = "Cb-H_Cbf-Cb",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S}
2 *2 Cbf u0 {1,B} {4,B} {5,B}
@@ -259,7 +259,7 @@
entry(
index = 17,
label = "Cb-H-Ortho_Cb-C",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S}
2 *2 Cb u0 {1,B} {4,S} {5,B}
@@ -273,7 +273,7 @@
entry(
index = 18,
label = "Cb-H_Cb-H",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S}
2 *2 Cb u0 {1,B} {4,S}
@@ -286,7 +286,7 @@
entry(
index = 19,
label = "Cb-H-Meta_Cb-H",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {6,S}
2 *2 Cb u0 {1,B} {3,B} {5,S}
@@ -301,7 +301,7 @@
entry(
index = 20,
label = "Cb-H-Para_Cb-H",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {7,S}
2 *2 Cb u0 {1,B} {4,B} {6,S}
@@ -317,7 +317,7 @@
entry(
index = 21,
label = "Cb-H_Cb-H_o_ketene",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,B} {4,S}
2 *2 Cb u0 {1,B} {5,S}
@@ -334,7 +334,7 @@
entry(
index = 22,
label = "Cd_R",
- group =
+ group =
"""
1 *1 C u0 {2,D}
2 *2 R!H u0 {1,D}
@@ -345,7 +345,7 @@
entry(
index = 23,
label = "Cdd_Od",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 O2d u0 {1,D}
@@ -357,7 +357,7 @@
entry(
index = 24,
label = "CO2",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 O2d u0 {1,D}
@@ -369,7 +369,7 @@
entry(
index = 25,
label = "Ck_O",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 O2d u0 {1,D}
@@ -381,7 +381,7 @@
entry(
index = 26,
label = "C=S_O",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 O2d u0 {1,D}
@@ -393,7 +393,7 @@
entry(
index = 27,
label = "Cdd_Od-N3d",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 O2d u0 {1,D}
@@ -405,7 +405,7 @@
entry(
index = 28,
label = "CO_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D}
2 *2 O2d u0 {1,D}
@@ -416,7 +416,7 @@
entry(
index = 29,
label = "CO-HH_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -429,7 +429,7 @@
entry(
index = 30,
label = "CO-NdH_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -442,7 +442,7 @@
entry(
index = 31,
label = "CO-CsH_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -455,7 +455,7 @@
entry(
index = 32,
label = "CO-DeH_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -468,7 +468,7 @@
entry(
index = 33,
label = "CO-CdH_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -481,7 +481,7 @@
entry(
index = 34,
label = "CO-CtH_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -494,7 +494,7 @@
entry(
index = 35,
label = "CO-NdNd_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -507,7 +507,7 @@
entry(
index = 36,
label = "CO-CsCs_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -520,7 +520,7 @@
entry(
index = 37,
label = "CO-DeNd_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -533,7 +533,7 @@
entry(
index = 38,
label = "CO-CdCs_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -546,7 +546,7 @@
entry(
index = 39,
label = "CO-CtCs_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -559,7 +559,7 @@
entry(
index = 40,
label = "CO-DeDe_O",
- group =
+ group =
"""
1 *1 CO u0 {2,D} {3,S} {4,S}
2 *2 O2d u0 {1,D}
@@ -572,7 +572,7 @@
entry(
index = 41,
label = "Cdd_Sd",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 S2d u0 p2 {1,D}
@@ -584,7 +584,7 @@
entry(
index = 42,
label = "Cdd-Sd_Sd",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 S2d u0 p2 {1,D}
@@ -596,7 +596,7 @@
entry(
index = 43,
label = "Cds_Cdd",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D}
@@ -609,7 +609,7 @@
entry(
index = 44,
label = "Cds_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -623,7 +623,7 @@
entry(
index = 45,
label = "Cds-HH_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -637,7 +637,7 @@
entry(
index = 46,
label = "Cds-CsH_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -651,7 +651,7 @@
entry(
index = 47,
label = "Cds-CsCs_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -665,7 +665,7 @@
entry(
index = 48,
label = "Cds-OneDeH_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -679,7 +679,7 @@
entry(
index = 49,
label = "Cds-CtH_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -693,7 +693,7 @@
entry(
index = 50,
label = "Cds-CbH_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -707,7 +707,7 @@
entry(
index = 51,
label = "Cds-COH_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -721,7 +721,7 @@
entry(
index = 52,
label = "Cds-CdH_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -736,7 +736,7 @@
entry(
index = 53,
label = "Cds-C=SH_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -750,7 +750,7 @@
entry(
index = 54,
label = "Cds-OneDeCs_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -764,7 +764,7 @@
entry(
index = 55,
label = "Cds-CtCs_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -778,7 +778,7 @@
entry(
index = 56,
label = "Cds-CbCs_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -792,7 +792,7 @@
entry(
index = 57,
label = "Cds-COCs_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -806,7 +806,7 @@
entry(
index = 58,
label = "Cds-CdCs_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -821,7 +821,7 @@
entry(
index = 59,
label = "Cds-C=SCs_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -835,7 +835,7 @@
entry(
index = 60,
label = "Cds-TwoDe_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -849,7 +849,7 @@
entry(
index = 61,
label = "Cds-CtCt_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -863,7 +863,7 @@
entry(
index = 62,
label = "Cds-CtCb_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -877,7 +877,7 @@
entry(
index = 63,
label = "Cds-CtCO_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -891,7 +891,7 @@
entry(
index = 64,
label = "Cds-CbCb_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -905,7 +905,7 @@
entry(
index = 65,
label = "Cds-CbCO_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -919,7 +919,7 @@
entry(
index = 66,
label = "Cds-COCO_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -933,7 +933,7 @@
entry(
index = 67,
label = "Cds-CdCt_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -948,7 +948,7 @@
entry(
index = 68,
label = "Cds-CdCb_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -963,7 +963,7 @@
entry(
index = 69,
label = "Cds-CdCO_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -978,7 +978,7 @@
entry(
index = 70,
label = "Cds-CtC=S_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -992,7 +992,7 @@
entry(
index = 71,
label = "Cds-CbC=S_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1006,7 +1006,7 @@
entry(
index = 72,
label = "Cds-COC=S_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1020,7 +1020,7 @@
entry(
index = 73,
label = "Cds-CdCd_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1036,7 +1036,7 @@
entry(
index = 74,
label = "Cds-CdC=S_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1051,7 +1051,7 @@
entry(
index = 75,
label = "Cds-C=SC=S_Ca",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1065,7 +1065,7 @@
entry(
index = 76,
label = "Cds_Ck",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1079,7 +1079,7 @@
entry(
index = 77,
label = "Cds-HH_Ck",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1093,7 +1093,7 @@
entry(
index = 78,
label = "Cds-CsH_Ck",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1107,7 +1107,7 @@
entry(
index = 79,
label = "Cds-CsCs_Ck",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1121,7 +1121,7 @@
entry(
index = 80,
label = "Cds-OneDeH_Ck",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1135,7 +1135,7 @@
entry(
index = 81,
label = "Cds-OneDeCs_Ck",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1149,7 +1149,7 @@
entry(
index = 82,
label = "Cds-TwoDe_Ck",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cdd u0 {1,D} {5,D}
@@ -1163,7 +1163,7 @@
entry(
index = 83,
label = "Cdd_Cds",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cdd u0 {1,D}
@@ -1176,7 +1176,7 @@
entry(
index = 84,
label = "Ca_Cds",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cdd u0 {1,D} {5,D}
@@ -1190,7 +1190,7 @@
entry(
index = 85,
label = "Ca_Cds-HH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cdd u0 {1,D} {5,D}
@@ -1204,7 +1204,7 @@
entry(
index = 86,
label = "Ca-Cdd_Cds-HH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cdd u0 {1,D} {5,D}
@@ -1218,7 +1218,7 @@
entry(
index = 87,
label = "Ca_Cds-CsH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cdd u0 {1,D} {5,D}
@@ -1232,7 +1232,7 @@
entry(
index = 88,
label = "Ca_Cds-CsCs",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cdd u0 {1,D} {5,D}
@@ -1246,7 +1246,7 @@
entry(
index = 89,
label = "Ca_Cds-OneDeH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cdd u0 {1,D} {5,D}
@@ -1260,7 +1260,7 @@
entry(
index = 90,
label = "Ca_Cds-CtH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1274,7 +1274,7 @@
entry(
index = 91,
label = "Ca_Cds-CbH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1288,7 +1288,7 @@
entry(
index = 92,
label = "Ca_Cds-COH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1302,7 +1302,7 @@
entry(
index = 93,
label = "Ca_Cds-CdH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1317,7 +1317,7 @@
entry(
index = 94,
label = "Ca_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1331,7 +1331,7 @@
entry(
index = 95,
label = "Ca_Cds-OneDeCs",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cdd u0 {1,D} {5,D}
@@ -1345,7 +1345,7 @@
entry(
index = 96,
label = "Ca_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1359,7 +1359,7 @@
entry(
index = 97,
label = "Ca_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1373,7 +1373,7 @@
entry(
index = 98,
label = "Ca_Cds-COCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1387,7 +1387,7 @@
entry(
index = 99,
label = "Ca_Cds-CdCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1402,7 +1402,7 @@
entry(
index = 100,
label = "Ca_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1416,7 +1416,7 @@
entry(
index = 101,
label = "Ca_Cds-TwoDe",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cdd u0 {1,D} {5,D}
@@ -1430,7 +1430,7 @@
entry(
index = 102,
label = "Ca_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1444,7 +1444,7 @@
entry(
index = 103,
label = "Ca_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1458,7 +1458,7 @@
entry(
index = 104,
label = "Ca_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1472,7 +1472,7 @@
entry(
index = 105,
label = "Ca_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1486,7 +1486,7 @@
entry(
index = 106,
label = "Ca_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1500,7 +1500,7 @@
entry(
index = 107,
label = "Ca_Cds-COCO",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1514,7 +1514,7 @@
entry(
index = 108,
label = "Ca_Cds-CdCt",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1529,7 +1529,7 @@
entry(
index = 109,
label = "Ca_Cds-CdCb",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1544,7 +1544,7 @@
entry(
index = 110,
label = "Ca_Cds-CdCO",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1559,7 +1559,7 @@
entry(
index = 111,
label = "Ca_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1573,7 +1573,7 @@
entry(
index = 112,
label = "Ca_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1587,7 +1587,7 @@
entry(
index = 113,
label = "Ca_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1601,7 +1601,7 @@
entry(
index = 114,
label = "Ca_Cds-CdCd",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1617,7 +1617,7 @@
entry(
index = 115,
label = "Ca_Cds-CdCdCdCdCd_cycle",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1635,7 +1635,7 @@
entry(
index = 116,
label = "Ca_Cds-CdC=S",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1650,7 +1650,7 @@
entry(
index = 117,
label = "Ca_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1664,7 +1664,7 @@
entry(
index = 118,
label = "Ck_Cds",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1678,7 +1678,7 @@
entry(
index = 119,
label = "Ck_Cds-HH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1692,7 +1692,7 @@
entry(
index = 120,
label = "Ck_Cds-CsH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1706,7 +1706,7 @@
entry(
index = 121,
label = "Ck_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1720,7 +1720,7 @@
entry(
index = 122,
label = "Ck_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1734,7 +1734,7 @@
entry(
index = 123,
label = "Ck_Cds-CtH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1748,7 +1748,7 @@
entry(
index = 124,
label = "Ck_Cds-CbH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1762,7 +1762,7 @@
entry(
index = 125,
label = "Ck_Cds-COH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1776,7 +1776,7 @@
entry(
index = 126,
label = "Ck_Cds-CdH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1791,7 +1791,7 @@
entry(
index = 127,
label = "Ck_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1805,7 +1805,7 @@
entry(
index = 128,
label = "Ck_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1819,7 +1819,7 @@
entry(
index = 129,
label = "Ck_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1833,7 +1833,7 @@
entry(
index = 130,
label = "Ck_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1847,7 +1847,7 @@
entry(
index = 131,
label = "Ck_Cds-COCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1861,7 +1861,7 @@
entry(
index = 132,
label = "Ck_Cds-CdCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1876,7 +1876,7 @@
entry(
index = 133,
label = "Ck_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1890,7 +1890,7 @@
entry(
index = 134,
label = "Ck_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1904,7 +1904,7 @@
entry(
index = 135,
label = "Ck_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1918,7 +1918,7 @@
entry(
index = 136,
label = "Ck_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1932,7 +1932,7 @@
entry(
index = 137,
label = "Ck_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1946,7 +1946,7 @@
entry(
index = 138,
label = "Ck_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1960,7 +1960,7 @@
entry(
index = 139,
label = "Ck_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1974,7 +1974,7 @@
entry(
index = 140,
label = "Ck_Cds-COCO",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -1988,7 +1988,7 @@
entry(
index = 141,
label = "Ck_Cds-CdCt",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -2003,7 +2003,7 @@
entry(
index = 142,
label = "Ck_Cds-CdCb",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -2018,7 +2018,7 @@
entry(
index = 143,
label = "Ck_Cds-CdCO",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -2033,7 +2033,7 @@
entry(
index = 144,
label = "Ck_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -2047,7 +2047,7 @@
entry(
index = 145,
label = "Ck_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -2061,7 +2061,7 @@
entry(
index = 146,
label = "Ck_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -2075,7 +2075,7 @@
entry(
index = 147,
label = "Ck_Cds-CdCd",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -2091,7 +2091,7 @@
entry(
index = 148,
label = "Ck_Cds-CdC=S",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -2106,7 +2106,7 @@
entry(
index = 149,
label = "Ck_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cd u0 {1,D} {4,S} {5,S}
@@ -2120,7 +2120,7 @@
entry(
index = 150,
label = "Cdd_Cdd",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cdd u0 {1,D} {4,D}
@@ -2133,7 +2133,7 @@
entry(
index = 151,
label = "Ca_Ca",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cdd u0 {1,D} {4,D}
@@ -2146,7 +2146,7 @@
entry(
index = 152,
label = "Ca-Cb_Ca-Cb_cyc6",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cdd u0 {1,D} {4,D}
@@ -2161,7 +2161,7 @@
entry(
index = 153,
label = "Ck_Ck",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cdd u0 {1,D} {4,D}
@@ -2174,7 +2174,7 @@
entry(
index = 154,
label = "Ca_Ck",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cdd u0 {1,D} {4,D}
@@ -2187,7 +2187,7 @@
entry(
index = 155,
label = "Ck_Ca",
- group =
+ group =
"""
1 *1 Cdd u0 {2,D} {3,D}
2 *2 Cdd u0 {1,D} {4,D}
@@ -2200,7 +2200,7 @@
entry(
index = 156,
label = "Cds_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2213,7 +2213,7 @@
entry(
index = 157,
label = "Cds-HH_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2226,7 +2226,7 @@
entry(
index = 158,
label = "Cds-CsH_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2239,7 +2239,7 @@
entry(
index = 159,
label = "Cds-CsCs_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2252,7 +2252,7 @@
entry(
index = 160,
label = "Cds-OsH_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2265,7 +2265,7 @@
entry(
index = 161,
label = "Cds-OsCs_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2278,7 +2278,7 @@
entry(
index = 162,
label = "Cds-SsH_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2291,7 +2291,7 @@
entry(
index = 163,
label = "Cds-SsCs_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2304,7 +2304,7 @@
entry(
index = 164,
label = "Cds-OneDeH_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2317,7 +2317,7 @@
entry(
index = 165,
label = "Cds-CtH_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2330,7 +2330,7 @@
entry(
index = 166,
label = "Cds-CbH_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2343,7 +2343,7 @@
entry(
index = 167,
label = "Cds-COH_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2356,7 +2356,7 @@
entry(
index = 168,
label = "Cds-CdH_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2370,7 +2370,7 @@
entry(
index = 169,
label = "Cds-C=SH_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2383,7 +2383,7 @@
entry(
index = 170,
label = "Cds-OneDeCs_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2396,7 +2396,7 @@
entry(
index = 171,
label = "Cds-CtCs_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2409,7 +2409,7 @@
entry(
index = 172,
label = "Cds-CbCs_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2422,7 +2422,7 @@
entry(
index = 173,
label = "Cds-COCs_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2435,7 +2435,7 @@
entry(
index = 174,
label = "Cds-CdCs_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2449,7 +2449,7 @@
entry(
index = 175,
label = "Cds-C=SCs_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2462,7 +2462,7 @@
entry(
index = 176,
label = "Cds-TwoDe_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2475,7 +2475,7 @@
entry(
index = 177,
label = "Cds-CtCt_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2488,7 +2488,7 @@
entry(
index = 178,
label = "Cds-CtCb_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2501,7 +2501,7 @@
entry(
index = 179,
label = "Cds-CtCO_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2514,7 +2514,7 @@
entry(
index = 180,
label = "Cds-CbCb_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2527,7 +2527,7 @@
entry(
index = 181,
label = "Cds-CbCO_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2540,7 +2540,7 @@
entry(
index = 182,
label = "Cds-COCO_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2553,7 +2553,7 @@
entry(
index = 183,
label = "Cds-CdCt_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2567,7 +2567,7 @@
entry(
index = 184,
label = "Cds-CdCb_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2581,7 +2581,7 @@
entry(
index = 185,
label = "Cds-CdCO_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2595,7 +2595,7 @@
entry(
index = 186,
label = "Cds-CtC=S_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2608,7 +2608,7 @@
entry(
index = 187,
label = "Cds-CbC=S_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2621,7 +2621,7 @@
entry(
index = 188,
label = "Cds-COC=S_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2634,7 +2634,7 @@
entry(
index = 189,
label = "Cds-CdCd_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2649,7 +2649,7 @@
entry(
index = 190,
label = "Cds-CdC=S_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2663,7 +2663,7 @@
entry(
index = 191,
label = "Cds-C=SC=S_Sd",
- group =
+ group =
"""
1 *1 CS u0 {2,D} {3,S} {4,S}
2 *2 S2d u0 p2 {1,D}
@@ -2676,7 +2676,7 @@
entry(
index = 192,
label = "Cds_Nd",
- group =
+ group =
"""
1 *1 Cd u0 {2,D}
2 *2 N u0 {1,D}
@@ -2687,7 +2687,7 @@
entry(
index = 193,
label = "Cds_N3d",
- group =
+ group =
"""
1 *1 Cd u0 {2,D}
2 *2 N3d u0 {1,D}
@@ -2698,7 +2698,7 @@
entry(
index = 194,
label = "Cds-HH_N3d",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 N3d u0 {1,D}
@@ -2711,7 +2711,7 @@
entry(
index = 195,
label = "Cds-NonDeH_N3d",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 N3d u0 {1,D}
@@ -2724,7 +2724,7 @@
entry(
index = 196,
label = "Cds-NonDe2_N3d",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 N3d u0 {1,D}
@@ -2737,7 +2737,7 @@
entry(
index = 197,
label = "Cds_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2752,7 +2752,7 @@
entry(
index = 198,
label = "Cds-HH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2767,7 +2767,7 @@
entry(
index = 199,
label = "Cds-HH_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2782,7 +2782,7 @@
entry(
index = 200,
label = "Cds-HH_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2797,7 +2797,7 @@
entry(
index = 201,
label = "Cds-HH_Cds-Cs\O2s/H",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -2813,7 +2813,7 @@
entry(
index = 202,
label = "Cds-HH_Cds-Cs\H3/H",
- group =
+ group =
"""
1 Cs u0 {2,S} {4,S} {5,S} {6,S}
2 *2 Cd u0 {1,S} {3,D} {7,S}
@@ -2831,7 +2831,7 @@
entry(
index = 203,
label = "Cds-HH_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2846,7 +2846,7 @@
entry(
index = 204,
label = "Cds-HH_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2861,7 +2861,7 @@
entry(
index = 205,
label = "Cds-HH_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2876,7 +2876,7 @@
entry(
index = 206,
label = "Cds-HH_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2891,7 +2891,7 @@
entry(
index = 207,
label = "Cds-HH_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2906,7 +2906,7 @@
entry(
index = 208,
label = "Cds-HH_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2921,7 +2921,7 @@
entry(
index = 209,
label = "Cds-HH_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2936,7 +2936,7 @@
entry(
index = 210,
label = "Cds-HH_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2951,7 +2951,7 @@
entry(
index = 211,
label = "Cds-HH_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2966,7 +2966,7 @@
entry(
index = 212,
label = "Cds-HH_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2981,7 +2981,7 @@
entry(
index = 213,
label = "Cds-HH_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -2996,7 +2996,7 @@
entry(
index = 214,
label = "Cds-HH_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3011,7 +3011,7 @@
entry(
index = 215,
label = "Cds-HH_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3026,7 +3026,7 @@
entry(
index = 216,
label = "Cds-HH_Cds-(Cd-Cd-Cb)H",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {5,S}
2 *1 Cd u0 {1,D} {6,S} {7,S}
@@ -3043,7 +3043,7 @@
entry(
index = 217,
label = "Cds-HH_Cds-CdH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -3059,7 +3059,7 @@
entry(
index = 218,
label = "Cds-HH_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3074,7 +3074,7 @@
entry(
index = 219,
label = "Cds-HH_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3089,7 +3089,7 @@
entry(
index = 220,
label = "Cds-HH_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3104,7 +3104,7 @@
entry(
index = 221,
label = "Cds-HH_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3119,7 +3119,7 @@
entry(
index = 222,
label = "Cds-HH_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3134,7 +3134,7 @@
entry(
index = 223,
label = "Cds-HH_Cds-CdCs",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -3150,7 +3150,7 @@
entry(
index = 224,
label = "Cds-HH_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3165,7 +3165,7 @@
entry(
index = 225,
label = "Cds-HH_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3180,7 +3180,7 @@
entry(
index = 226,
label = "Cds-HH_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3195,7 +3195,7 @@
entry(
index = 227,
label = "Cds-HH_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3210,7 +3210,7 @@
entry(
index = 228,
label = "Cds-HH_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3225,7 +3225,7 @@
entry(
index = 229,
label = "Cds-HH_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3241,7 +3241,7 @@
entry(
index = 230,
label = "Cds-HH_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3256,7 +3256,7 @@
entry(
index = 231,
label = "Cds-HH_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3271,7 +3271,7 @@
entry(
index = 232,
label = "Cds-HH_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3286,7 +3286,7 @@
entry(
index = 233,
label = "Cds-HH_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3301,7 +3301,7 @@
entry(
index = 234,
label = "Cds-HH_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3316,7 +3316,7 @@
entry(
index = 235,
label = "Cds-HH_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3332,7 +3332,7 @@
entry(
index = 236,
label = "Cds-HH_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3347,7 +3347,7 @@
entry(
index = 237,
label = "Cds-HH_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3362,7 +3362,7 @@
entry(
index = 238,
label = "Cds-HH_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3377,7 +3377,7 @@
entry(
index = 239,
label = "Cds-HH_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3392,7 +3392,7 @@
entry(
index = 240,
label = "Cds-HH_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3407,7 +3407,7 @@
entry(
index = 241,
label = "Cds-HH_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3422,7 +3422,7 @@
entry(
index = 242,
label = "Cds-HH_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3437,7 +3437,7 @@
entry(
index = 243,
label = "Cds-HH_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3452,7 +3452,7 @@
entry(
index = 244,
label = "Cds-HH_Cds-CdCt",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -3468,7 +3468,7 @@
entry(
index = 245,
label = "Cds-HH_Cds-CdCb",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -3484,7 +3484,7 @@
entry(
index = 246,
label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3501,7 +3501,7 @@
entry(
index = 247,
label = "Cds-HH_Cds-CdCO",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -3517,7 +3517,7 @@
entry(
index = 248,
label = "Cds-HH_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3532,7 +3532,7 @@
entry(
index = 249,
label = "Cds-HH_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3547,7 +3547,7 @@
entry(
index = 250,
label = "Cds-HH_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3562,7 +3562,7 @@
entry(
index = 251,
label = "Cds-HH_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -3579,7 +3579,7 @@
entry(
index = 252,
label = "Cds-HH_Cds-CdCd_cyc",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3600,7 +3600,7 @@
entry(
index = 253,
label = "Cds-HH_Cds-CdC=S",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -3616,7 +3616,7 @@
entry(
index = 254,
label = "Cds-HH_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3631,7 +3631,7 @@
entry(
index = 255,
label = "Cds-CsH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3646,7 +3646,7 @@
entry(
index = 256,
label = "Cds-CsH_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3661,7 +3661,7 @@
entry(
index = 257,
label = "Cds-Cs\O2s/H_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3677,7 +3677,7 @@
entry(
index = 258,
label = "Cds-CsH_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3692,7 +3692,7 @@
entry(
index = 259,
label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3709,7 +3709,7 @@
entry(
index = 260,
label = "Cds-CsH_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3724,7 +3724,7 @@
entry(
index = 261,
label = "Cds-CsH_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3739,7 +3739,7 @@
entry(
index = 262,
label = "Cds-CsH_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3754,7 +3754,7 @@
entry(
index = 263,
label = "Cds-CsH_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3769,7 +3769,7 @@
entry(
index = 264,
label = "Cds-CsH_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3784,7 +3784,7 @@
entry(
index = 265,
label = "Cds-CsH_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3799,7 +3799,7 @@
entry(
index = 266,
label = "Cds-CsH_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3814,7 +3814,7 @@
entry(
index = 267,
label = "Cds-CsH_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3829,7 +3829,7 @@
entry(
index = 268,
label = "Cds-CsH_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3844,7 +3844,7 @@
entry(
index = 269,
label = "Cds-CsH_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3859,7 +3859,7 @@
entry(
index = 270,
label = "Cds-CsH_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3874,7 +3874,7 @@
entry(
index = 271,
label = "Cds-CsH_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3889,7 +3889,7 @@
entry(
index = 272,
label = "Cds-CsH_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -3904,7 +3904,7 @@
entry(
index = 273,
label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {7,S}
2 *1 Cd u0 {1,D} {8,S} {9,S}
@@ -3923,7 +3923,7 @@
entry(
index = 274,
label = "Cds-CsH_Cds-(Cd-Cd-Cd)H",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {5,S}
2 *1 Cd u0 {1,D} {6,S} {7,S}
@@ -3940,7 +3940,7 @@
entry(
index = 275,
label = "Cds-CsH_Cds-Cd(Cd)H",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -3956,7 +3956,7 @@
entry(
index = 276,
label = "Cds-CsH_Cds-CdH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -3972,7 +3972,7 @@
entry(
index = 277,
label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {6,S}
2 *2 Cd u0 {1,D} {4,S} {7,S}
@@ -3988,7 +3988,7 @@
entry(
index = 278,
label = "Cds-CsH_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4003,7 +4003,7 @@
entry(
index = 279,
label = "Cds-CsH_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4018,7 +4018,7 @@
entry(
index = 280,
label = "Cds-CsH_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4033,7 +4033,7 @@
entry(
index = 281,
label = "Cds-CsH_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4048,7 +4048,7 @@
entry(
index = 282,
label = "Cds-CsH_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4063,7 +4063,7 @@
entry(
index = 283,
label = "Cds-CsH_Cds-CdCs",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -4079,7 +4079,7 @@
entry(
index = 284,
label = "Cds-CsH_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4094,7 +4094,7 @@
entry(
index = 285,
label = "Cds-CsH_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4109,7 +4109,7 @@
entry(
index = 286,
label = "Cds-CsH_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4124,7 +4124,7 @@
entry(
index = 287,
label = "Cds-CsH_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4139,7 +4139,7 @@
entry(
index = 288,
label = "Cds-CsH_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4154,7 +4154,7 @@
entry(
index = 289,
label = "Cds-CsH_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4170,7 +4170,7 @@
entry(
index = 290,
label = "Cds-CsH_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4185,7 +4185,7 @@
entry(
index = 291,
label = "Cds-CsH_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4200,7 +4200,7 @@
entry(
index = 292,
label = "Cds-CsH_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4215,7 +4215,7 @@
entry(
index = 293,
label = "Cds-CsH_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4230,7 +4230,7 @@
entry(
index = 294,
label = "Cds-CsH_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4245,7 +4245,7 @@
entry(
index = 295,
label = "Cds-CsH_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4261,7 +4261,7 @@
entry(
index = 296,
label = "Cds-CsH_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4276,7 +4276,7 @@
entry(
index = 297,
label = "Cds-CsH_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4291,7 +4291,7 @@
entry(
index = 298,
label = "Cds-CsH_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4306,7 +4306,7 @@
entry(
index = 299,
label = "Cds-CsH_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4321,7 +4321,7 @@
entry(
index = 300,
label = "Cds-CsH_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4336,7 +4336,7 @@
entry(
index = 301,
label = "Cds-CsH_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4351,7 +4351,7 @@
entry(
index = 302,
label = "Cds-CsH_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4366,7 +4366,7 @@
entry(
index = 303,
label = "Cds-CsH_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4381,7 +4381,7 @@
entry(
index = 304,
label = "Cds-CsH_Cds-CdCt",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -4397,7 +4397,7 @@
entry(
index = 305,
label = "Cds-CsH_Cds-CdCb",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -4413,7 +4413,7 @@
entry(
index = 306,
label = "Cds-CsH_Cds-CdCO",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -4429,7 +4429,7 @@
entry(
index = 307,
label = "Cds-CsH_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4444,7 +4444,7 @@
entry(
index = 308,
label = "Cds-CsH_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4459,7 +4459,7 @@
entry(
index = 309,
label = "Cds-CsH_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4474,7 +4474,7 @@
entry(
index = 310,
label = "Cds-CsH_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -4491,7 +4491,7 @@
entry(
index = 311,
label = "Cds-CsH_Cds-CdC=S",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -4507,7 +4507,7 @@
entry(
index = 312,
label = "Cds-CsH_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4522,7 +4522,7 @@
entry(
index = 313,
label = "Cds-CsCs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4537,7 +4537,7 @@
entry(
index = 314,
label = "Cds-CsCs_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4552,7 +4552,7 @@
entry(
index = 315,
label = "Cds-CsCs_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4567,7 +4567,7 @@
entry(
index = 316,
label = "Cds-CsCs_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4582,7 +4582,7 @@
entry(
index = 317,
label = "Cds-CsCs_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4597,7 +4597,7 @@
entry(
index = 318,
label = "Cds-CsCs_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4612,7 +4612,7 @@
entry(
index = 319,
label = "Cds-CsCs_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4627,7 +4627,7 @@
entry(
index = 320,
label = "Cds-CsCs_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4642,7 +4642,7 @@
entry(
index = 321,
label = "Cds-CsCs_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4657,7 +4657,7 @@
entry(
index = 322,
label = "Cds-CsCs_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4672,7 +4672,7 @@
entry(
index = 323,
label = "Cds-CsCs_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4687,7 +4687,7 @@
entry(
index = 324,
label = "Cds-CsCs_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4702,7 +4702,7 @@
entry(
index = 325,
label = "Cds-CsCs_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4717,7 +4717,7 @@
entry(
index = 326,
label = "Cds-CsCs_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4732,7 +4732,7 @@
entry(
index = 327,
label = "Cds-CsCs_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4747,7 +4747,7 @@
entry(
index = 328,
label = "Cds-CsCs_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4762,7 +4762,7 @@
entry(
index = 329,
label = "Cds-CsCs_Cds-CdH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -4778,7 +4778,7 @@
entry(
index = 330,
label = "Cds-CsCs_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4793,7 +4793,7 @@
entry(
index = 331,
label = "Cds-CsCs_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4808,7 +4808,7 @@
entry(
index = 332,
label = "Cds-CsCs_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4823,7 +4823,7 @@
entry(
index = 333,
label = "Cds-CsCs_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4838,7 +4838,7 @@
entry(
index = 334,
label = "Cds-CsCs_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4853,7 +4853,7 @@
entry(
index = 335,
label = "Cds-CsCs_Cds-CdCs",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -4869,7 +4869,7 @@
entry(
index = 336,
label = "Cds-CsCs_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4884,7 +4884,7 @@
entry(
index = 337,
label = "Cds-CsCs_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4899,7 +4899,7 @@
entry(
index = 338,
label = "Cds-CsCs_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4914,7 +4914,7 @@
entry(
index = 339,
label = "Cds-CsCs_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4929,7 +4929,7 @@
entry(
index = 340,
label = "Cds-CsCs_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4944,7 +4944,7 @@
entry(
index = 341,
label = "Cds-CsCs_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4960,7 +4960,7 @@
entry(
index = 342,
label = "Cds-CsCs_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4975,7 +4975,7 @@
entry(
index = 343,
label = "Cds-CsCs_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -4990,7 +4990,7 @@
entry(
index = 344,
label = "Cds-CsCs_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5005,7 +5005,7 @@
entry(
index = 345,
label = "Cds-CsCs_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5020,7 +5020,7 @@
entry(
index = 346,
label = "Cds-CsCs_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5035,7 +5035,7 @@
entry(
index = 347,
label = "Cds-CsCs_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5051,7 +5051,7 @@
entry(
index = 348,
label = "Cds-CsCs_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5066,7 +5066,7 @@
entry(
index = 349,
label = "Cds-CsCs_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5081,7 +5081,7 @@
entry(
index = 350,
label = "Cds-CsCs_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5096,7 +5096,7 @@
entry(
index = 351,
label = "Cds-CsCs_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5111,7 +5111,7 @@
entry(
index = 352,
label = "Cds-CsCs_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5126,7 +5126,7 @@
entry(
index = 353,
label = "Cds-CsCs_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5141,7 +5141,7 @@
entry(
index = 354,
label = "Cds-CsCs_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5156,7 +5156,7 @@
entry(
index = 355,
label = "Cds-CsCs_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5171,7 +5171,7 @@
entry(
index = 356,
label = "Cds-CsCs_Cds-CdCt",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -5187,7 +5187,7 @@
entry(
index = 357,
label = "Cds-CsCs_Cds-CdCb",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -5203,7 +5203,7 @@
entry(
index = 358,
label = "Cds-CsCs_Cds-CdCO",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -5219,7 +5219,7 @@
entry(
index = 359,
label = "Cds-CsCs_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5234,7 +5234,7 @@
entry(
index = 360,
label = "Cds-CsCs_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5249,7 +5249,7 @@
entry(
index = 361,
label = "Cds-CsCs_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5264,7 +5264,7 @@
entry(
index = 362,
label = "Cds-CsCs_Cds-(Cd-Cd-Cd)Cd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {5,S}
2 *1 Cd u0 {1,D} {6,S} {7,S}
@@ -5281,7 +5281,7 @@
entry(
index = 363,
label = "Cds-CsCs_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -5298,7 +5298,7 @@
entry(
index = 364,
label = "Cds-CsCs_Cds-CdC=S",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -5314,7 +5314,7 @@
entry(
index = 365,
label = "Cds-CsCs_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5329,7 +5329,7 @@
entry(
index = 366,
label = "Cds-SsH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5344,7 +5344,7 @@
entry(
index = 367,
label = "Cds-SsCs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5359,7 +5359,7 @@
entry(
index = 368,
label = "Cds-SsSs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5374,7 +5374,7 @@
entry(
index = 369,
label = "Cds-N3sH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5389,7 +5389,7 @@
entry(
index = 370,
label = "Cds-OsH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5404,7 +5404,7 @@
entry(
index = 371,
label = "Cds-OsH_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5419,7 +5419,7 @@
entry(
index = 372,
label = "Cds-OsCs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5434,7 +5434,7 @@
entry(
index = 373,
label = "Cds-OsOs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5449,7 +5449,7 @@
entry(
index = 374,
label = "Cds-OsSs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5464,7 +5464,7 @@
entry(
index = 375,
label = "Cds-OneDe_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5479,7 +5479,7 @@
entry(
index = 376,
label = "Cds-OneDeH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5494,7 +5494,7 @@
entry(
index = 377,
label = "Cds-CtH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5509,7 +5509,7 @@
entry(
index = 378,
label = "Cds-CtH_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5524,7 +5524,7 @@
entry(
index = 379,
label = "Cds-CtH_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5539,7 +5539,7 @@
entry(
index = 380,
label = "Cds-CtH_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5554,7 +5554,7 @@
entry(
index = 381,
label = "Cds-CtH_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5569,7 +5569,7 @@
entry(
index = 382,
label = "Cds-CtH_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5584,7 +5584,7 @@
entry(
index = 383,
label = "Cds-CtH_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5599,7 +5599,7 @@
entry(
index = 384,
label = "Cds-CtH_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5614,7 +5614,7 @@
entry(
index = 385,
label = "Cds-CtH_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5629,7 +5629,7 @@
entry(
index = 386,
label = "Cds-CtH_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5644,7 +5644,7 @@
entry(
index = 387,
label = "Cds-CtH_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5659,7 +5659,7 @@
entry(
index = 388,
label = "Cds-CtH_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5674,7 +5674,7 @@
entry(
index = 389,
label = "Cds-CtH_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5689,7 +5689,7 @@
entry(
index = 390,
label = "Cds-CtH_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5704,7 +5704,7 @@
entry(
index = 391,
label = "Cds-CtH_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5719,7 +5719,7 @@
entry(
index = 392,
label = "Cds-CtH_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5734,7 +5734,7 @@
entry(
index = 393,
label = "Cds-CtH_Cds-CdH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -5750,7 +5750,7 @@
entry(
index = 394,
label = "Cds-CtH_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5765,7 +5765,7 @@
entry(
index = 395,
label = "Cds-CtH_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5780,7 +5780,7 @@
entry(
index = 396,
label = "Cds-CtH_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5795,7 +5795,7 @@
entry(
index = 397,
label = "Cds-CtH_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5810,7 +5810,7 @@
entry(
index = 398,
label = "Cds-CtH_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5825,7 +5825,7 @@
entry(
index = 399,
label = "Cds-CtH_Cds-CdCs",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -5841,7 +5841,7 @@
entry(
index = 400,
label = "Cds-CtH_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5856,7 +5856,7 @@
entry(
index = 401,
label = "Cds-CtH_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5871,7 +5871,7 @@
entry(
index = 402,
label = "Cds-CtH_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5886,7 +5886,7 @@
entry(
index = 403,
label = "Cds-CtH_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5901,7 +5901,7 @@
entry(
index = 404,
label = "Cds-CtH_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5916,7 +5916,7 @@
entry(
index = 405,
label = "Cds-CtH_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5932,7 +5932,7 @@
entry(
index = 406,
label = "Cds-CtH_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5947,7 +5947,7 @@
entry(
index = 407,
label = "Cds-CtH_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5962,7 +5962,7 @@
entry(
index = 408,
label = "Cds-CtH_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5977,7 +5977,7 @@
entry(
index = 409,
label = "Cds-CtH_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -5992,7 +5992,7 @@
entry(
index = 410,
label = "Cds-CtH_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6007,7 +6007,7 @@
entry(
index = 411,
label = "Cds-CtH_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6023,7 +6023,7 @@
entry(
index = 412,
label = "Cds-CtH_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6038,7 +6038,7 @@
entry(
index = 413,
label = "Cds-CtH_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6053,7 +6053,7 @@
entry(
index = 414,
label = "Cds-CtH_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6068,7 +6068,7 @@
entry(
index = 415,
label = "Cds-CtH_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6083,7 +6083,7 @@
entry(
index = 416,
label = "Cds-CtH_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6098,7 +6098,7 @@
entry(
index = 417,
label = "Cds-CtH_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6113,7 +6113,7 @@
entry(
index = 418,
label = "Cds-CtH_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6128,7 +6128,7 @@
entry(
index = 419,
label = "Cds-CtH_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6143,7 +6143,7 @@
entry(
index = 420,
label = "Cds-CtH_Cds-CdCt",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -6159,7 +6159,7 @@
entry(
index = 421,
label = "Cds-CtH_Cds-CdCb",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -6175,7 +6175,7 @@
entry(
index = 422,
label = "Cds-CtH_Cds-CdCO",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -6191,7 +6191,7 @@
entry(
index = 423,
label = "Cds-CtH_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6206,7 +6206,7 @@
entry(
index = 424,
label = "Cds-CtH_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6221,7 +6221,7 @@
entry(
index = 425,
label = "Cds-CtH_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6236,7 +6236,7 @@
entry(
index = 426,
label = "Cds-CtH_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -6253,7 +6253,7 @@
entry(
index = 427,
label = "Cds-CtH_Cds-CdC=S",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -6269,7 +6269,7 @@
entry(
index = 428,
label = "Cds-CtH_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6284,7 +6284,7 @@
entry(
index = 429,
label = "Cds-CbH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6299,7 +6299,7 @@
entry(
index = 430,
label = "Cds-CbH_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6314,7 +6314,7 @@
entry(
index = 431,
label = "Cds-CbH_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6329,7 +6329,7 @@
entry(
index = 432,
label = "Cds-CbH_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6344,7 +6344,7 @@
entry(
index = 433,
label = "Cds-CbH_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6359,7 +6359,7 @@
entry(
index = 434,
label = "Cds-CbH_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6374,7 +6374,7 @@
entry(
index = 435,
label = "Cds-CbH_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6389,7 +6389,7 @@
entry(
index = 436,
label = "Cds-CbH_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6404,7 +6404,7 @@
entry(
index = 437,
label = "Cds-CbH_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6419,7 +6419,7 @@
entry(
index = 438,
label = "Cds-CbH_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6434,7 +6434,7 @@
entry(
index = 439,
label = "Cds-CbH_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6449,7 +6449,7 @@
entry(
index = 440,
label = "Cds-CbH_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6464,7 +6464,7 @@
entry(
index = 441,
label = "Cds-CbH_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6479,7 +6479,7 @@
entry(
index = 442,
label = "Cds-CbH_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6494,7 +6494,7 @@
entry(
index = 443,
label = "Cds-CbH_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6509,7 +6509,7 @@
entry(
index = 444,
label = "Cds-CbH_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6524,7 +6524,7 @@
entry(
index = 445,
label = "Cds-CbH_Cds-CdH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -6540,7 +6540,7 @@
entry(
index = 446,
label = "Cds-CbH_Cds-Cd(CdCb)H",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {5,S}
2 *1 Cd u0 {1,D} {6,S} {7,S}
@@ -6557,7 +6557,7 @@
entry(
index = 447,
label = "Cds-CbH_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6572,7 +6572,7 @@
entry(
index = 448,
label = "Cds-CbH_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6587,7 +6587,7 @@
entry(
index = 449,
label = "Cds-CbH_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6602,7 +6602,7 @@
entry(
index = 450,
label = "Cds-CbH_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6617,7 +6617,7 @@
entry(
index = 451,
label = "Cds-CbH_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6632,7 +6632,7 @@
entry(
index = 452,
label = "Cds-CbH_Cds-CdCs",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -6648,7 +6648,7 @@
entry(
index = 453,
label = "Cds-CbH_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6663,7 +6663,7 @@
entry(
index = 454,
label = "Cds-CbH_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6678,7 +6678,7 @@
entry(
index = 455,
label = "Cds-CbH_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6693,7 +6693,7 @@
entry(
index = 456,
label = "Cds-CbH_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6708,7 +6708,7 @@
entry(
index = 457,
label = "Cds-CbH_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6723,7 +6723,7 @@
entry(
index = 458,
label = "Cds-CbH_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6739,7 +6739,7 @@
entry(
index = 459,
label = "Cds-CbH_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6754,7 +6754,7 @@
entry(
index = 460,
label = "Cds-CbH_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6769,7 +6769,7 @@
entry(
index = 461,
label = "Cds-CbH_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6784,7 +6784,7 @@
entry(
index = 462,
label = "Cds-CbH_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6799,7 +6799,7 @@
entry(
index = 463,
label = "Cds-CbH_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6814,7 +6814,7 @@
entry(
index = 464,
label = "Cds-CbH_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6830,7 +6830,7 @@
entry(
index = 465,
label = "Cds-CbH_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6845,7 +6845,7 @@
entry(
index = 466,
label = "Cds-CbH_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6860,7 +6860,7 @@
entry(
index = 467,
label = "Cds-CbH_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6875,7 +6875,7 @@
entry(
index = 468,
label = "Cds-CbH_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6890,7 +6890,7 @@
entry(
index = 469,
label = "Cds-CbH_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6905,7 +6905,7 @@
entry(
index = 470,
label = "Cds-CbH_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6920,7 +6920,7 @@
entry(
index = 471,
label = "Cds-CbH_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6935,7 +6935,7 @@
entry(
index = 472,
label = "Cds-CbH_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -6950,7 +6950,7 @@
entry(
index = 473,
label = "Cds-CbH_Cds-CdCt",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -6966,7 +6966,7 @@
entry(
index = 474,
label = "Cds-CbH_Cds-CdCb",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -6982,7 +6982,7 @@
entry(
index = 475,
label = "Cds-CbH_Cds-CdCO",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -6998,7 +6998,7 @@
entry(
index = 476,
label = "Cds-CbH_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7013,7 +7013,7 @@
entry(
index = 477,
label = "Cds-CbH_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7028,7 +7028,7 @@
entry(
index = 478,
label = "Cds-CbH_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7043,7 +7043,7 @@
entry(
index = 479,
label = "Cds-CbH_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -7060,7 +7060,7 @@
entry(
index = 480,
label = "Cds-CbH_Cds-CdC=S",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -7076,7 +7076,7 @@
entry(
index = 481,
label = "Cds-CbH_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7091,7 +7091,7 @@
entry(
index = 482,
label = "Cds-COH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7106,7 +7106,7 @@
entry(
index = 483,
label = "Cds-CdH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7122,7 +7122,7 @@
entry(
index = 484,
label = "Cds-CdH_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7138,7 +7138,7 @@
entry(
index = 485,
label = "Cds-CdH_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7154,7 +7154,7 @@
entry(
index = 486,
label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {7,S}
2 *2 Cd u0 {1,D} {4,S} {8,S}
@@ -7171,7 +7171,7 @@
entry(
index = 487,
label = "Cds-CdH_Cds-(CsH-Cds)_cyc5",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {6,S}
2 *2 Cd u0 {1,D} {4,S} {7,S}
@@ -7187,7 +7187,7 @@
entry(
index = 488,
label = "Cds-CdH_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7203,7 +7203,7 @@
entry(
index = 489,
label = "Cds-CdH_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7219,7 +7219,7 @@
entry(
index = 490,
label = "Cds-CdH_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7235,7 +7235,7 @@
entry(
index = 491,
label = "Cds-CdH_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7251,7 +7251,7 @@
entry(
index = 492,
label = "Cds-CdH_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7267,7 +7267,7 @@
entry(
index = 493,
label = "Cds-CdH_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7283,7 +7283,7 @@
entry(
index = 494,
label = "Cds-CdH_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7299,7 +7299,7 @@
entry(
index = 495,
label = "Cds-CdH_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7315,7 +7315,7 @@
entry(
index = 496,
label = "Cds-CdH_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7331,7 +7331,7 @@
entry(
index = 497,
label = "Cds-CdH_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7347,7 +7347,7 @@
entry(
index = 498,
label = "Cds-CdH_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7363,7 +7363,7 @@
entry(
index = 499,
label = "Cds-CdH_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7379,7 +7379,7 @@
entry(
index = 500,
label = "Cds(CdCb)-CdH_Cds-CbH_cycle",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {7,S}
2 *2 Cd u0 {1,D} {4,S} {8,S}
@@ -7396,7 +7396,7 @@
entry(
index = 501,
label = "Cds-CdH_Cds-Cb(Cb)H_cycle",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {6,S}
2 *2 Cd u0 {1,D} {4,S} {7,S}
@@ -7413,7 +7413,7 @@
entry(
index = 502,
label = "Cds-CdH_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7429,7 +7429,7 @@
entry(
index = 503,
label = "Cds-CdH_Cds-CdH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -7446,7 +7446,7 @@
entry(
index = 504,
label = "Cds-CdH_Cds-CdH_cyc5_1",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {6,S}
2 *1 Cd u0 {1,D} {4,S} {7,S}
@@ -7463,7 +7463,7 @@
entry(
index = 505,
label = "Cds-CdH_Cds-CdH_cyc5_2",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {6,S}
2 *2 Cd u0 {1,D} {4,S} {7,S}
@@ -7480,7 +7480,7 @@
entry(
index = 506,
label = "Cds-CdH_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7496,7 +7496,7 @@
entry(
index = 507,
label = "Cds-CdH_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7512,7 +7512,7 @@
entry(
index = 508,
label = "Cds-CdH_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7528,7 +7528,7 @@
entry(
index = 509,
label = "Cds-CdH_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7544,7 +7544,7 @@
entry(
index = 510,
label = "Cds-CdH_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7560,7 +7560,7 @@
entry(
index = 511,
label = "Cds-CdH_Cds-CdCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -7577,7 +7577,7 @@
entry(
index = 512,
label = "Cds-CdH_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7593,7 +7593,7 @@
entry(
index = 513,
label = "Cds-CdH_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7609,7 +7609,7 @@
entry(
index = 514,
label = "Cds-CdH_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7625,7 +7625,7 @@
entry(
index = 515,
label = "Cds-CdH_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7641,7 +7641,7 @@
entry(
index = 516,
label = "Cds-CdH_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7657,7 +7657,7 @@
entry(
index = 517,
label = "Cds-CdH_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7674,7 +7674,7 @@
entry(
index = 518,
label = "Cds-CdH_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7690,7 +7690,7 @@
entry(
index = 519,
label = "Cds-CdH_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7706,7 +7706,7 @@
entry(
index = 520,
label = "Cds-CdH_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7722,7 +7722,7 @@
entry(
index = 521,
label = "Cds-CdH_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7738,7 +7738,7 @@
entry(
index = 522,
label = "Cds-CdH_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7754,7 +7754,7 @@
entry(
index = 523,
label = "Cds-CdH_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7771,7 +7771,7 @@
entry(
index = 524,
label = "Cds-CdH_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7787,7 +7787,7 @@
entry(
index = 525,
label = "Cds-CdH_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7803,7 +7803,7 @@
entry(
index = 526,
label = "Cds-CdH_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7819,7 +7819,7 @@
entry(
index = 527,
label = "Cds-CdH_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7835,7 +7835,7 @@
entry(
index = 528,
label = "Cds-CdH_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7851,7 +7851,7 @@
entry(
index = 529,
label = "Cds-CdH_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7867,7 +7867,7 @@
entry(
index = 530,
label = "Cds-CdH_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7883,7 +7883,7 @@
entry(
index = 531,
label = "Cds-CdH_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7899,7 +7899,7 @@
entry(
index = 532,
label = "Cds-CdH_Cds-CdCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -7916,7 +7916,7 @@
entry(
index = 533,
label = "Cds-CdH_Cds-CdCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -7933,7 +7933,7 @@
entry(
index = 534,
label = "Cds-CdH_Cds-CdCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -7950,7 +7950,7 @@
entry(
index = 535,
label = "Cds-CdH_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7966,7 +7966,7 @@
entry(
index = 536,
label = "Cds-CdH_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7982,7 +7982,7 @@
entry(
index = 537,
label = "Cds-CdH_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -7998,7 +7998,7 @@
entry(
index = 538,
label = "Cds-CdH_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -8016,7 +8016,7 @@
entry(
index = 539,
label = "Cds-CdH_Cds-CdCd_cyc6",
- group =
+ group =
"""
1 *2 Cd u0 {2,S} {3,D} {4,S}
2 Cd u0 {1,S} {5,S} {10,D}
@@ -8036,7 +8036,7 @@
entry(
index = 540,
label = "Cds-CdH_Cds-CdCd_cyc6_cyc5",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8056,7 +8056,7 @@
entry(
index = 541,
label = "Cds-CdH_Cds-CdC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -8073,7 +8073,7 @@
entry(
index = 542,
label = "Cds-CdH_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8089,7 +8089,7 @@
entry(
index = 543,
label = "Cds-C=SH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8104,7 +8104,7 @@
entry(
index = 544,
label = "Cds-OneDeCs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8119,7 +8119,7 @@
entry(
index = 545,
label = "Cds-CtCs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8134,7 +8134,7 @@
entry(
index = 546,
label = "Cds-CtCs_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8149,7 +8149,7 @@
entry(
index = 547,
label = "Cds-CtCs_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8164,7 +8164,7 @@
entry(
index = 548,
label = "Cds-CtCs_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8179,7 +8179,7 @@
entry(
index = 549,
label = "Cds-CtCs_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8194,7 +8194,7 @@
entry(
index = 550,
label = "Cds-CtCs_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8209,7 +8209,7 @@
entry(
index = 551,
label = "Cds-CtCs_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8224,7 +8224,7 @@
entry(
index = 552,
label = "Cds-CtCs_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8239,7 +8239,7 @@
entry(
index = 553,
label = "Cds-CtCs_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8254,7 +8254,7 @@
entry(
index = 554,
label = "Cds-CtCs_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8269,7 +8269,7 @@
entry(
index = 555,
label = "Cds-CtCs_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8284,7 +8284,7 @@
entry(
index = 556,
label = "Cds-CtCs_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8299,7 +8299,7 @@
entry(
index = 557,
label = "Cds-CtCs_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8314,7 +8314,7 @@
entry(
index = 558,
label = "Cds-CtCs_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8329,7 +8329,7 @@
entry(
index = 559,
label = "Cds-CtCs_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8344,7 +8344,7 @@
entry(
index = 560,
label = "Cds-CtCs_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8359,7 +8359,7 @@
entry(
index = 561,
label = "Cds-CtCs_Cds-CdH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -8375,7 +8375,7 @@
entry(
index = 562,
label = "Cds-CtCs_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8390,7 +8390,7 @@
entry(
index = 563,
label = "Cds-CtCs_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8405,7 +8405,7 @@
entry(
index = 564,
label = "Cds-CtCs_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8420,7 +8420,7 @@
entry(
index = 565,
label = "Cds-CtCs_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8435,7 +8435,7 @@
entry(
index = 566,
label = "Cds-CtCs_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8450,7 +8450,7 @@
entry(
index = 567,
label = "Cds-CtCs_Cds-CdCs",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -8466,7 +8466,7 @@
entry(
index = 568,
label = "Cds-CtCs_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8481,7 +8481,7 @@
entry(
index = 569,
label = "Cds-CtCs_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8496,7 +8496,7 @@
entry(
index = 570,
label = "Cds-CtCs_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8511,7 +8511,7 @@
entry(
index = 571,
label = "Cds-CtCs_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8526,7 +8526,7 @@
entry(
index = 572,
label = "Cds-CtCs_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8541,7 +8541,7 @@
entry(
index = 573,
label = "Cds-CtCs_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8557,7 +8557,7 @@
entry(
index = 574,
label = "Cds-CtCs_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8572,7 +8572,7 @@
entry(
index = 575,
label = "Cds-CtCs_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8587,7 +8587,7 @@
entry(
index = 576,
label = "Cds-CtCs_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8602,7 +8602,7 @@
entry(
index = 577,
label = "Cds-CtCs_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8617,7 +8617,7 @@
entry(
index = 578,
label = "Cds-CtCs_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8632,7 +8632,7 @@
entry(
index = 579,
label = "Cds-CtCs_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8648,7 +8648,7 @@
entry(
index = 580,
label = "Cds-CtCs_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8663,7 +8663,7 @@
entry(
index = 581,
label = "Cds-CtCs_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8678,7 +8678,7 @@
entry(
index = 582,
label = "Cds-CtCs_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8693,7 +8693,7 @@
entry(
index = 583,
label = "Cds-CtCs_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8708,7 +8708,7 @@
entry(
index = 584,
label = "Cds-CtCs_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8723,7 +8723,7 @@
entry(
index = 585,
label = "Cds-CtCs_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8738,7 +8738,7 @@
entry(
index = 586,
label = "Cds-CtCs_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8753,7 +8753,7 @@
entry(
index = 587,
label = "Cds-CtCs_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8768,7 +8768,7 @@
entry(
index = 588,
label = "Cds-CtCs_Cds-CdCt",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -8784,7 +8784,7 @@
entry(
index = 589,
label = "Cds-CtCs_Cds-CdCb",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -8800,7 +8800,7 @@
entry(
index = 590,
label = "Cds-CtCs_Cds-CdCO",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -8816,7 +8816,7 @@
entry(
index = 591,
label = "Cds-CtCs_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8831,7 +8831,7 @@
entry(
index = 592,
label = "Cds-CtCs_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8846,7 +8846,7 @@
entry(
index = 593,
label = "Cds-CtCs_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8861,7 +8861,7 @@
entry(
index = 594,
label = "Cds-CtCs_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -8878,7 +8878,7 @@
entry(
index = 595,
label = "Cds-CtCs_Cds-CdC=S",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -8894,7 +8894,7 @@
entry(
index = 596,
label = "Cds-CtCs_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8909,7 +8909,7 @@
entry(
index = 597,
label = "Cds-CbCs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8924,7 +8924,7 @@
entry(
index = 598,
label = "Cds-CbCs_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8939,7 +8939,7 @@
entry(
index = 599,
label = "Cds-CbCs_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8954,7 +8954,7 @@
entry(
index = 600,
label = "Cds-CbCs_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8969,7 +8969,7 @@
entry(
index = 601,
label = "Cds-CbCs_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8984,7 +8984,7 @@
entry(
index = 602,
label = "Cds-CbCs_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -8999,7 +8999,7 @@
entry(
index = 603,
label = "Cds-CbCs_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9014,7 +9014,7 @@
entry(
index = 604,
label = "Cds-CbCs_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9029,7 +9029,7 @@
entry(
index = 605,
label = "Cds-CbCs_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9044,7 +9044,7 @@
entry(
index = 606,
label = "Cds-CbCs_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9059,7 +9059,7 @@
entry(
index = 607,
label = "Cds-CbCs_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9074,7 +9074,7 @@
entry(
index = 608,
label = "Cds-CbCs_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9089,7 +9089,7 @@
entry(
index = 609,
label = "Cds-CbCs_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9104,7 +9104,7 @@
entry(
index = 610,
label = "Cds-CbCs_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9119,7 +9119,7 @@
entry(
index = 611,
label = "Cds-CbCs_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9134,7 +9134,7 @@
entry(
index = 612,
label = "Cds-CbCs_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9149,7 +9149,7 @@
entry(
index = 613,
label = "Cds-CbCs_Cds-CdH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -9165,7 +9165,7 @@
entry(
index = 614,
label = "Cds-CbCs_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9180,7 +9180,7 @@
entry(
index = 615,
label = "Cds-CbCs_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9195,7 +9195,7 @@
entry(
index = 616,
label = "Cds-CbCs_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9210,7 +9210,7 @@
entry(
index = 617,
label = "Cds-CbCs_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9225,7 +9225,7 @@
entry(
index = 618,
label = "Cds-CbCs_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9240,7 +9240,7 @@
entry(
index = 619,
label = "Cds-CbCs_Cds-CdCs",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -9256,7 +9256,7 @@
entry(
index = 620,
label = "Cds-CbCs_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9271,7 +9271,7 @@
entry(
index = 621,
label = "Cds-CbCs_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9286,7 +9286,7 @@
entry(
index = 622,
label = "Cds-CbCs_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9301,7 +9301,7 @@
entry(
index = 623,
label = "Cds-CbCs_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9316,7 +9316,7 @@
entry(
index = 624,
label = "Cds-CbCs_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9331,7 +9331,7 @@
entry(
index = 625,
label = "Cds-CbCs_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9347,7 +9347,7 @@
entry(
index = 626,
label = "Cds-CbCs_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9362,7 +9362,7 @@
entry(
index = 627,
label = "Cds-CbCs_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9377,7 +9377,7 @@
entry(
index = 628,
label = "Cds-CbCs_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9392,7 +9392,7 @@
entry(
index = 629,
label = "Cds-CbCs_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9407,7 +9407,7 @@
entry(
index = 630,
label = "Cds-CbCs_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9422,7 +9422,7 @@
entry(
index = 631,
label = "Cds-CbCs_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9438,7 +9438,7 @@
entry(
index = 632,
label = "Cds-CbCs_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9453,7 +9453,7 @@
entry(
index = 633,
label = "Cds-CbCs_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9468,7 +9468,7 @@
entry(
index = 634,
label = "Cds-CbCs_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9483,7 +9483,7 @@
entry(
index = 635,
label = "Cds-CbCs_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9498,7 +9498,7 @@
entry(
index = 636,
label = "Cds-CbCs_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9513,7 +9513,7 @@
entry(
index = 637,
label = "Cds-CbCs_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9528,7 +9528,7 @@
entry(
index = 638,
label = "Cds-CbCs_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9543,7 +9543,7 @@
entry(
index = 639,
label = "Cds-CbCs_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9558,7 +9558,7 @@
entry(
index = 640,
label = "Cds-CbCs_Cds-CdCt",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -9574,7 +9574,7 @@
entry(
index = 641,
label = "Cds-CbCs_Cds-CdCb",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -9590,7 +9590,7 @@
entry(
index = 642,
label = "Cds-CbCs_Cds-CdCO",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -9606,7 +9606,7 @@
entry(
index = 643,
label = "Cds-CbCs_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9621,7 +9621,7 @@
entry(
index = 644,
label = "Cds-CbCs_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9636,7 +9636,7 @@
entry(
index = 645,
label = "Cds-CbCs_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9651,7 +9651,7 @@
entry(
index = 646,
label = "Cds-CbCs_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -9668,7 +9668,7 @@
entry(
index = 647,
label = "Cds-CbCs_Cds-CdC=S",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -9684,7 +9684,7 @@
entry(
index = 648,
label = "Cds-CbCs_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9699,7 +9699,7 @@
entry(
index = 649,
label = "Cds-COCs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9714,7 +9714,7 @@
entry(
index = 650,
label = "Cds-CdCs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9730,7 +9730,7 @@
entry(
index = 651,
label = "Cds-CdCs_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9746,7 +9746,7 @@
entry(
index = 652,
label = "Cds-CdCs_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9762,7 +9762,7 @@
entry(
index = 653,
label = "Cds-CdCs_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9778,7 +9778,7 @@
entry(
index = 654,
label = "Cds-CdCs_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9794,7 +9794,7 @@
entry(
index = 655,
label = "Cds-CdCs_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9810,7 +9810,7 @@
entry(
index = 656,
label = "Cds-CdCs_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9826,7 +9826,7 @@
entry(
index = 657,
label = "Cds-CdCs_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9842,7 +9842,7 @@
entry(
index = 658,
label = "Cds-CdCs_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9858,7 +9858,7 @@
entry(
index = 659,
label = "Cds-CdCs_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9874,7 +9874,7 @@
entry(
index = 660,
label = "Cds-CdCs_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9890,7 +9890,7 @@
entry(
index = 661,
label = "Cds-CdCs_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9906,7 +9906,7 @@
entry(
index = 662,
label = "Cds-CdCs_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9922,7 +9922,7 @@
entry(
index = 663,
label = "Cds-CdCs_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9938,7 +9938,7 @@
entry(
index = 664,
label = "Cds-CdCs_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9954,7 +9954,7 @@
entry(
index = 665,
label = "Cds-CdCs_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -9970,7 +9970,7 @@
entry(
index = 666,
label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {7,S}
2 *1 Cd u0 {1,D} {4,S} {6,S}
@@ -9988,7 +9988,7 @@
entry(
index = 667,
label = "Cds-CdCs_Cds-CdH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -10005,7 +10005,7 @@
entry(
index = 668,
label = "Cds-CdCs_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10021,7 +10021,7 @@
entry(
index = 669,
label = "Cds-CdCs_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10037,7 +10037,7 @@
entry(
index = 670,
label = "Cds-CdCs_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10053,7 +10053,7 @@
entry(
index = 671,
label = "Cds-CdCs_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10069,7 +10069,7 @@
entry(
index = 672,
label = "Cds-CdCs_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10085,7 +10085,7 @@
entry(
index = 673,
label = "Cds-CdCs_Cds-CdCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -10102,7 +10102,7 @@
entry(
index = 674,
label = "Cds-CdCs_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10118,7 +10118,7 @@
entry(
index = 675,
label = "Cds-CdCs_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10134,7 +10134,7 @@
entry(
index = 676,
label = "Cds-CdCs_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10150,7 +10150,7 @@
entry(
index = 677,
label = "Cds-CdCs_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10166,7 +10166,7 @@
entry(
index = 678,
label = "Cds-CdCs_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10182,7 +10182,7 @@
entry(
index = 679,
label = "Cds-CdCs_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10199,7 +10199,7 @@
entry(
index = 680,
label = "Cds-CdCs_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10215,7 +10215,7 @@
entry(
index = 681,
label = "Cds-CdCs_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10231,7 +10231,7 @@
entry(
index = 682,
label = "Cds-CdCs_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10247,7 +10247,7 @@
entry(
index = 683,
label = "Cds-CdCs_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10263,7 +10263,7 @@
entry(
index = 684,
label = "Cds-CdCs_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10279,7 +10279,7 @@
entry(
index = 685,
label = "Cds-CdCs_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10296,7 +10296,7 @@
entry(
index = 686,
label = "Cds-CdCs_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10312,7 +10312,7 @@
entry(
index = 687,
label = "Cds-CdCs_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10328,7 +10328,7 @@
entry(
index = 688,
label = "Cds-CdCs_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10344,7 +10344,7 @@
entry(
index = 689,
label = "Cds-CdCs_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10360,7 +10360,7 @@
entry(
index = 690,
label = "Cds-CdCs_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10376,7 +10376,7 @@
entry(
index = 691,
label = "Cds-CdCs_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10392,7 +10392,7 @@
entry(
index = 692,
label = "Cds-CdCs_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10408,7 +10408,7 @@
entry(
index = 693,
label = "Cds-CdCs_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10424,7 +10424,7 @@
entry(
index = 694,
label = "Cds-CdCs_Cds-CdCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -10441,7 +10441,7 @@
entry(
index = 695,
label = "Cds-CdCs_Cds-CdCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -10458,7 +10458,7 @@
entry(
index = 696,
label = "Cds-CdCs_Cds-CdCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -10475,7 +10475,7 @@
entry(
index = 697,
label = "Cds-CdCs_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10491,7 +10491,7 @@
entry(
index = 698,
label = "Cds-CdCs_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10507,7 +10507,7 @@
entry(
index = 699,
label = "Cds-CdCs_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10523,7 +10523,7 @@
entry(
index = 700,
label = "Cds-CdCs_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -10541,7 +10541,7 @@
entry(
index = 701,
label = "Cds-CdCs_Cds-CdC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -10558,7 +10558,7 @@
entry(
index = 702,
label = "Cds-CdCs_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10574,7 +10574,7 @@
entry(
index = 703,
label = "Cds-C=SCs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10589,7 +10589,7 @@
entry(
index = 704,
label = "Cds-OneDeSs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10604,7 +10604,7 @@
entry(
index = 705,
label = "Cds-CtSs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10619,7 +10619,7 @@
entry(
index = 706,
label = "Cds-CbSs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10634,7 +10634,7 @@
entry(
index = 707,
label = "Cds-COSs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10649,7 +10649,7 @@
entry(
index = 708,
label = "Cds-CdSs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10665,7 +10665,7 @@
entry(
index = 709,
label = "Cds-C=SSs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10680,7 +10680,7 @@
entry(
index = 710,
label = "Cds-OneDeOs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10695,7 +10695,7 @@
entry(
index = 711,
label = "Cds-CtOs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10710,7 +10710,7 @@
entry(
index = 712,
label = "Cds-CbOs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10725,7 +10725,7 @@
entry(
index = 713,
label = "Cds-COOs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10740,7 +10740,7 @@
entry(
index = 714,
label = "Cds-CdOs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10756,7 +10756,7 @@
entry(
index = 715,
label = "Cds-C=SOs_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10771,7 +10771,7 @@
entry(
index = 716,
label = "Cds-TwoDe_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10786,7 +10786,7 @@
entry(
index = 717,
label = "Cds-CtCt_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10801,7 +10801,7 @@
entry(
index = 718,
label = "Cds-CtCt_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10816,7 +10816,7 @@
entry(
index = 719,
label = "Cds-CtCt_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10831,7 +10831,7 @@
entry(
index = 720,
label = "Cds-CtCt_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10846,7 +10846,7 @@
entry(
index = 721,
label = "Cds-CtCt_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10861,7 +10861,7 @@
entry(
index = 722,
label = "Cds-CtCt_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10876,7 +10876,7 @@
entry(
index = 723,
label = "Cds-CtCt_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10891,7 +10891,7 @@
entry(
index = 724,
label = "Cds-CtCt_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10906,7 +10906,7 @@
entry(
index = 725,
label = "Cds-CtCt_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10921,7 +10921,7 @@
entry(
index = 726,
label = "Cds-CtCt_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10936,7 +10936,7 @@
entry(
index = 727,
label = "Cds-CtCt_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10951,7 +10951,7 @@
entry(
index = 728,
label = "Cds-CtCt_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10966,7 +10966,7 @@
entry(
index = 729,
label = "Cds-CtCt_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10981,7 +10981,7 @@
entry(
index = 730,
label = "Cds-CtCt_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -10996,7 +10996,7 @@
entry(
index = 731,
label = "Cds-CtCt_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11011,7 +11011,7 @@
entry(
index = 732,
label = "Cds-CtCt_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11026,7 +11026,7 @@
entry(
index = 733,
label = "Cds-CtCt_Cds-CdH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -11042,7 +11042,7 @@
entry(
index = 734,
label = "Cds-CtCt_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11057,7 +11057,7 @@
entry(
index = 735,
label = "Cds-CtCt_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11072,7 +11072,7 @@
entry(
index = 736,
label = "Cds-CtCt_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11087,7 +11087,7 @@
entry(
index = 737,
label = "Cds-CtCt_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11102,7 +11102,7 @@
entry(
index = 738,
label = "Cds-CtCt_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11117,7 +11117,7 @@
entry(
index = 739,
label = "Cds-CtCt_Cds-CdCs",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -11133,7 +11133,7 @@
entry(
index = 740,
label = "Cds-CtCt_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11148,7 +11148,7 @@
entry(
index = 741,
label = "Cds-CtCt_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11163,7 +11163,7 @@
entry(
index = 742,
label = "Cds-CtCt_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11178,7 +11178,7 @@
entry(
index = 743,
label = "Cds-CtCt_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11193,7 +11193,7 @@
entry(
index = 744,
label = "Cds-CtCt_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11208,7 +11208,7 @@
entry(
index = 745,
label = "Cds-CtCt_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11224,7 +11224,7 @@
entry(
index = 746,
label = "Cds-CtCt_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11239,7 +11239,7 @@
entry(
index = 747,
label = "Cds-CtCt_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11254,7 +11254,7 @@
entry(
index = 748,
label = "Cds-CtCt_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11269,7 +11269,7 @@
entry(
index = 749,
label = "Cds-CtCt_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11284,7 +11284,7 @@
entry(
index = 750,
label = "Cds-CtCt_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11299,7 +11299,7 @@
entry(
index = 751,
label = "Cds-CtCt_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11315,7 +11315,7 @@
entry(
index = 752,
label = "Cds-CtCt_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11330,7 +11330,7 @@
entry(
index = 753,
label = "Cds-CtCt_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11345,7 +11345,7 @@
entry(
index = 754,
label = "Cds-CtCt_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11360,7 +11360,7 @@
entry(
index = 755,
label = "Cds-CtCt_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11375,7 +11375,7 @@
entry(
index = 756,
label = "Cds-CtCt_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11390,7 +11390,7 @@
entry(
index = 757,
label = "Cds-CtCt_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11405,7 +11405,7 @@
entry(
index = 758,
label = "Cds-CtCt_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11420,7 +11420,7 @@
entry(
index = 759,
label = "Cds-CtCt_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11435,7 +11435,7 @@
entry(
index = 760,
label = "Cds-CtCt_Cds-CdCt",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -11451,7 +11451,7 @@
entry(
index = 761,
label = "Cds-CtCt_Cds-CdCb",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -11467,7 +11467,7 @@
entry(
index = 762,
label = "Cds-CtCt_Cds-CdCO",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -11483,7 +11483,7 @@
entry(
index = 763,
label = "Cds-CtCt_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11498,7 +11498,7 @@
entry(
index = 764,
label = "Cds-CtCt_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11513,7 +11513,7 @@
entry(
index = 765,
label = "Cds-CtCt_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11528,7 +11528,7 @@
entry(
index = 766,
label = "Cds-CtCt_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -11545,7 +11545,7 @@
entry(
index = 767,
label = "Cds-CtCt_Cds-CdC=S",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -11561,7 +11561,7 @@
entry(
index = 768,
label = "Cds-CtCt_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11576,7 +11576,7 @@
entry(
index = 769,
label = "Cds-CtCb_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11591,7 +11591,7 @@
entry(
index = 770,
label = "Cds-CtCO_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11606,7 +11606,7 @@
entry(
index = 771,
label = "Cds-CbCb_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11621,7 +11621,7 @@
entry(
index = 772,
label = "Cds-CbCO_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11636,7 +11636,7 @@
entry(
index = 773,
label = "Cds-COCO_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11651,7 +11651,7 @@
entry(
index = 774,
label = "Cds-CdCt_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11667,7 +11667,7 @@
entry(
index = 775,
label = "Cds-CdCt_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11683,7 +11683,7 @@
entry(
index = 776,
label = "Cds-CdCt_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11699,7 +11699,7 @@
entry(
index = 777,
label = "Cds-CdCt_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11715,7 +11715,7 @@
entry(
index = 778,
label = "Cds-CdCt_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11731,7 +11731,7 @@
entry(
index = 779,
label = "Cds-CdCt_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11747,7 +11747,7 @@
entry(
index = 780,
label = "Cds-CdCt_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11763,7 +11763,7 @@
entry(
index = 781,
label = "Cds-CdCt_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11779,7 +11779,7 @@
entry(
index = 782,
label = "Cds-CdCt_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11795,7 +11795,7 @@
entry(
index = 783,
label = "Cds-CdCt_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11811,7 +11811,7 @@
entry(
index = 784,
label = "Cds-CdCt_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11827,7 +11827,7 @@
entry(
index = 785,
label = "Cds-CdCt_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11843,7 +11843,7 @@
entry(
index = 786,
label = "Cds-CdCt_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11859,7 +11859,7 @@
entry(
index = 787,
label = "Cds-CdCt_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11875,7 +11875,7 @@
entry(
index = 788,
label = "Cds-CdCt_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11891,7 +11891,7 @@
entry(
index = 789,
label = "Cds-CdCt_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11907,7 +11907,7 @@
entry(
index = 790,
label = "Cds-CdCt_Cds-CdH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -11924,7 +11924,7 @@
entry(
index = 791,
label = "Cds-CdCt_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11940,7 +11940,7 @@
entry(
index = 792,
label = "Cds-CdCt_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11956,7 +11956,7 @@
entry(
index = 793,
label = "Cds-CdCt_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11972,7 +11972,7 @@
entry(
index = 794,
label = "Cds-CdCt_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -11988,7 +11988,7 @@
entry(
index = 795,
label = "Cds-CdCt_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12004,7 +12004,7 @@
entry(
index = 796,
label = "Cds-CdCt_Cds-CdCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -12021,7 +12021,7 @@
entry(
index = 797,
label = "Cds-CdCt_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12037,7 +12037,7 @@
entry(
index = 798,
label = "Cds-CdCt_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12053,7 +12053,7 @@
entry(
index = 799,
label = "Cds-CdCt_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12069,7 +12069,7 @@
entry(
index = 800,
label = "Cds-CdCt_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12085,7 +12085,7 @@
entry(
index = 801,
label = "Cds-CdCt_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12101,7 +12101,7 @@
entry(
index = 802,
label = "Cds-CdCt_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12118,7 +12118,7 @@
entry(
index = 803,
label = "Cds-CdCt_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12134,7 +12134,7 @@
entry(
index = 804,
label = "Cds-CdCt_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12150,7 +12150,7 @@
entry(
index = 805,
label = "Cds-CdCt_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12166,7 +12166,7 @@
entry(
index = 806,
label = "Cds-CdCt_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12182,7 +12182,7 @@
entry(
index = 807,
label = "Cds-CdCt_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12198,7 +12198,7 @@
entry(
index = 808,
label = "Cds-CdCt_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12215,7 +12215,7 @@
entry(
index = 809,
label = "Cds-CdCt_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12231,7 +12231,7 @@
entry(
index = 810,
label = "Cds-CdCt_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12247,7 +12247,7 @@
entry(
index = 811,
label = "Cds-CdCt_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12263,7 +12263,7 @@
entry(
index = 812,
label = "Cds-CdCt_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12279,7 +12279,7 @@
entry(
index = 813,
label = "Cds-CdCt_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12295,7 +12295,7 @@
entry(
index = 814,
label = "Cds-CdCt_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12311,7 +12311,7 @@
entry(
index = 815,
label = "Cds-CdCt_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12327,7 +12327,7 @@
entry(
index = 816,
label = "Cds-CdCt_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12343,7 +12343,7 @@
entry(
index = 817,
label = "Cds-CdCt_Cds-CdCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -12360,7 +12360,7 @@
entry(
index = 818,
label = "Cds-CdCt_Cds-CdCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -12377,7 +12377,7 @@
entry(
index = 819,
label = "Cds-CdCt_Cds-CdCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -12394,7 +12394,7 @@
entry(
index = 820,
label = "Cds-CdCt_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12410,7 +12410,7 @@
entry(
index = 821,
label = "Cds-CdCt_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12426,7 +12426,7 @@
entry(
index = 822,
label = "Cds-CdCt_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12442,7 +12442,7 @@
entry(
index = 823,
label = "Cds-CdCt_Cds-CdCd",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 Cd u0 {1,D} {5,S} {6,S}
@@ -12460,7 +12460,7 @@
entry(
index = 824,
label = "Cds-CdCt_Cds-CdC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {5,S}
2 *2 Cd u0 {1,D} {4,S} {6,S}
@@ -12477,7 +12477,7 @@
entry(
index = 825,
label = "Cds-CdCt_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12493,7 +12493,7 @@
entry(
index = 826,
label = "Cds-CdCb_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12509,7 +12509,7 @@
entry(
index = 827,
label = "Cds-CdCO_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12525,7 +12525,7 @@
entry(
index = 828,
label = "Cds-CtC=S_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12540,7 +12540,7 @@
entry(
index = 829,
label = "Cds-CbC=S_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12555,7 +12555,7 @@
entry(
index = 830,
label = "Cds-COC=S_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12570,7 +12570,7 @@
entry(
index = 831,
label = "Cds-CdCd_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12587,7 +12587,7 @@
entry(
index = 832,
label = "Cds-CdCd_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12604,7 +12604,7 @@
entry(
index = 833,
label = "Cds-CdCd_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12621,7 +12621,7 @@
entry(
index = 834,
label = "Cds-CdCd_Cds-CsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12638,7 +12638,7 @@
entry(
index = 835,
label = "Cds-CdCd_Cds-OsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12655,7 +12655,7 @@
entry(
index = 836,
label = "Cds-CdCd_Cds-OsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12672,7 +12672,7 @@
entry(
index = 837,
label = "Cds-CdCd_Cds-OsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12689,7 +12689,7 @@
entry(
index = 838,
label = "Cds-CdCd_Cds-SsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12706,7 +12706,7 @@
entry(
index = 839,
label = "Cds-CdCd_Cds-SsCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12723,7 +12723,7 @@
entry(
index = 840,
label = "Cds-CdCd_Cds-SsOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12740,7 +12740,7 @@
entry(
index = 841,
label = "Cds-CdCd_Cds-SsSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12757,7 +12757,7 @@
entry(
index = 842,
label = "Cds-CdCd_Cds-OneDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12774,7 +12774,7 @@
entry(
index = 843,
label = "Cds-CdCd_Cds-OneDeH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12791,7 +12791,7 @@
entry(
index = 844,
label = "Cds-CdCd_Cds-CtH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12808,7 +12808,7 @@
entry(
index = 845,
label = "Cds-CdCd_Cds-CbH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12825,7 +12825,7 @@
entry(
index = 846,
label = "Cds-CdCd_Cds-COH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12842,7 +12842,7 @@
entry(
index = 847,
label = "Cds-CdCd_Cds-CdH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12860,7 +12860,7 @@
entry(
index = 848,
label = "Cds-CdCd_Cds-C=SH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12877,7 +12877,7 @@
entry(
index = 849,
label = "Cds-CdCd_Cds-OneDeCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12894,7 +12894,7 @@
entry(
index = 850,
label = "Cds-CdCd_Cds-CtCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12911,7 +12911,7 @@
entry(
index = 851,
label = "Cds-CdCd_Cds-CbCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12928,7 +12928,7 @@
entry(
index = 852,
label = "Cds-CdCd_Cds-COCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12945,7 +12945,7 @@
entry(
index = 853,
label = "Cds-CdCd_Cds-CdCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12963,7 +12963,7 @@
entry(
index = 854,
label = "Cds-CdCd_Cds-C=SCs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12980,7 +12980,7 @@
entry(
index = 855,
label = "Cds-CdCd_Cds-OneDeOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -12997,7 +12997,7 @@
entry(
index = 856,
label = "Cds-CdCd_Cds-CtOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13014,7 +13014,7 @@
entry(
index = 857,
label = "Cds-CdCd_Cds-CbOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13031,7 +13031,7 @@
entry(
index = 858,
label = "Cds-CdCd_Cds-COOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13048,7 +13048,7 @@
entry(
index = 859,
label = "Cds-CdCd_Cds-CdOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13066,7 +13066,7 @@
entry(
index = 860,
label = "Cds-CdCd_Cds-C=SOs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13083,7 +13083,7 @@
entry(
index = 861,
label = "Cds-CdCd_Cds-OneDeSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13100,7 +13100,7 @@
entry(
index = 862,
label = "Cds-CdCd_Cds-CtSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13117,7 +13117,7 @@
entry(
index = 863,
label = "Cds-CdCd_Cds-CbSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13134,7 +13134,7 @@
entry(
index = 864,
label = "Cds-CdCd_Cds-COSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13151,7 +13151,7 @@
entry(
index = 865,
label = "Cds-CdCd_Cds-CdSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13169,7 +13169,7 @@
entry(
index = 866,
label = "Cds-CdCd_Cds-C=SSs",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13186,7 +13186,7 @@
entry(
index = 867,
label = "Cds-CdCd_Cds-TwoDe",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13203,7 +13203,7 @@
entry(
index = 868,
label = "Cds-CdCd_Cds-CtCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13220,7 +13220,7 @@
entry(
index = 869,
label = "Cds-CdCd_Cds-CtCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13237,7 +13237,7 @@
entry(
index = 870,
label = "Cds-CdCd_Cds-CtCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13254,7 +13254,7 @@
entry(
index = 871,
label = "Cds-CdCd_Cds-CbCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13271,7 +13271,7 @@
entry(
index = 872,
label = "Cds-CdCd_Cds-CbCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13288,7 +13288,7 @@
entry(
index = 873,
label = "Cds-CdCd_Cds-COCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13305,7 +13305,7 @@
entry(
index = 874,
label = "Cds-CdCd_Cds-CdCt",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13323,7 +13323,7 @@
entry(
index = 875,
label = "Cds-CdCd_Cds-CdCb",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13341,7 +13341,7 @@
entry(
index = 876,
label = "Cds-CdCd_Cds-CdCO",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13359,7 +13359,7 @@
entry(
index = 877,
label = "Cds-CdCd_Cds-CtC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13376,7 +13376,7 @@
entry(
index = 878,
label = "Cds-CdCd_Cds-CbC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13393,7 +13393,7 @@
entry(
index = 879,
label = "Cds-CdCd_Cds-COC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13410,7 +13410,7 @@
entry(
index = 880,
label = "Cds-CdCd_Cds-CdCd",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13429,7 +13429,7 @@
entry(
index = 881,
label = "Cds-CdCd_Cds-CdC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13447,7 +13447,7 @@
entry(
index = 882,
label = "Cds-CdCd_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13464,7 +13464,7 @@
entry(
index = 883,
label = "Cds-CdC=S_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13480,7 +13480,7 @@
entry(
index = 884,
label = "Cds-C=SC=S_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13495,7 +13495,7 @@
entry(
index = 885,
label = "Cds-OJH_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13510,7 +13510,7 @@
entry(
index = 886,
label = "Cds-OJH_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13525,7 +13525,7 @@
entry(
index = 887,
label = "Cds-OJH_Cds-CsH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13540,7 +13540,7 @@
entry(
index = 888,
label = "Cds-OJNonDe_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13555,7 +13555,7 @@
entry(
index = 889,
label = "Cds-OJCs_Cds-HH",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13570,7 +13570,7 @@
entry(
index = 890,
label = "Cds-OJDe_Cds",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -13585,7 +13585,7 @@
entry(
index = 891,
label = "Ct_R",
- group =
+ group =
"""
1 *1 Ct u0 {2,T}
2 *2 R!H u0 {1,T}
@@ -13596,7 +13596,7 @@
entry(
index = 892,
label = "Ct_Ct",
- group =
+ group =
"""
1 *1 Ct u0 {2,T}
2 *2 Ct u0 {1,T}
@@ -13607,7 +13607,7 @@
entry(
index = 893,
label = "Ct-H_Ct-H",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13620,7 +13620,7 @@
entry(
index = 894,
label = "Ct-H_Ct-Cs",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13633,7 +13633,7 @@
entry(
index = 895,
label = "Ct-Cs_Ct-H",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13646,7 +13646,7 @@
entry(
index = 896,
label = "Ct-Cs_Ct-Cs",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13659,7 +13659,7 @@
entry(
index = 897,
label = "Ct-H_Ct-De",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13672,7 +13672,7 @@
entry(
index = 898,
label = "Ct-H_Ct-Ct",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13685,7 +13685,7 @@
entry(
index = 899,
label = "Ct-H_Ct-Cb",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13698,7 +13698,7 @@
entry(
index = 900,
label = "Ct-H_Ct-CO",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13711,7 +13711,7 @@
entry(
index = 901,
label = "Ct-H_Ct-Cd",
- group =
+ group =
"""
1 *2 Ct u0 {2,T} {3,S}
2 *1 Ct u0 {1,T} {4,S}
@@ -13725,7 +13725,7 @@
entry(
index = 902,
label = "Ct-H_Ct-Cd-C-Cb",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13740,7 +13740,7 @@
entry(
index = 903,
label = "Ct-H_Ct-C=S",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13753,7 +13753,7 @@
entry(
index = 904,
label = "Ct-Cs_Ct-De",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13766,7 +13766,7 @@
entry(
index = 905,
label = "Ct-Cs_Ct-Ct",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13779,7 +13779,7 @@
entry(
index = 906,
label = "Ct-Cs_Ct-Cb",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13792,7 +13792,7 @@
entry(
index = 907,
label = "Ct-Cs_Ct-CO",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13805,7 +13805,7 @@
entry(
index = 908,
label = "Ct-Cs_Ct-Cd",
- group =
+ group =
"""
1 *2 Ct u0 {2,T} {3,S}
2 *1 Ct u0 {1,T} {4,S}
@@ -13819,7 +13819,7 @@
entry(
index = 909,
label = "Ct-Cs_Ct-C=S",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13832,7 +13832,7 @@
entry(
index = 910,
label = "Ct-De_Ct-H",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13845,7 +13845,7 @@
entry(
index = 911,
label = "Ct-Cb_Ct-H",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13858,7 +13858,7 @@
entry(
index = 912,
label = "Ct-CO_Ct-H",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13871,7 +13871,7 @@
entry(
index = 913,
label = "Ct-Cd_Ct-H",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13885,7 +13885,7 @@
entry(
index = 914,
label = "Ct-Ct_Ct-H",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13899,7 +13899,7 @@
entry(
index = 915,
label = "Ct-C=S_Ct-H",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13912,7 +13912,7 @@
entry(
index = 916,
label = "Ct-De_Ct-Cs",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13925,7 +13925,7 @@
entry(
index = 917,
label = "Ct-Cb_Ct-Cs",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13938,7 +13938,7 @@
entry(
index = 918,
label = "Ct-CO_Ct-Cs",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13951,7 +13951,7 @@
entry(
index = 919,
label = "Ct-Cd_Ct-Cs",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13964,7 +13964,7 @@
entry(
index = 920,
label = "Ct-Ct_Ct-Cs",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13978,7 +13978,7 @@
entry(
index = 921,
label = "Ct-CS_Ct-Cs",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -13991,7 +13991,7 @@
entry(
index = 922,
label = "Ct-De_Ct-De",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -14004,7 +14004,7 @@
entry(
index = 923,
label = "Ct-Ct_Ct-Ct",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -14017,7 +14017,7 @@
entry(
index = 924,
label = "Ct-Cd_Ct-Ct",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -14031,7 +14031,7 @@
entry(
index = 925,
label = "Ct-Ct_Ct-Cd",
- group =
+ group =
"""
1 *2 Ct u0 {2,T} {3,S}
2 *1 Ct u0 {1,T} {4,S}
@@ -14045,7 +14045,7 @@
entry(
index = 926,
label = "Ct-Cd_Ct-Cd",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -14060,7 +14060,7 @@
entry(
index = 927,
label = "Ct-Cd_Ct-Cd_cyc6",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -14075,7 +14075,7 @@
entry(
index = 928,
label = "Ct-De_Ct-Cb",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -14088,7 +14088,7 @@
entry(
index = 929,
label = "Ct-Cd_Ct-Cb",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -14101,7 +14101,7 @@
entry(
index = 930,
label = "Ct-CdCdCb_Ct-Cb_cyc6",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -14116,7 +14116,7 @@
entry(
index = 931,
label = "Ct-Cb_Ct-Cd",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {4,S}
2 *2 Ct u0 {1,T} {3,S}
@@ -14129,7 +14129,7 @@
entry(
index = 932,
label = "Ct-Cb_Ct-CdCdCb_cyc6",
- group =
+ group =
"""
1 *2 Ct u0 {2,T} {3,S}
2 *1 Ct u0 {1,T} {4,S}
@@ -14144,7 +14144,7 @@
entry(
index = 933,
label = "Ct-Cb_Ct-CdCb_cyc5",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {4,S}
2 *2 Ct u0 {1,T} {3,S}
@@ -14158,7 +14158,7 @@
entry(
index = 934,
label = "Ct-O_Ct",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T}
@@ -14170,7 +14170,7 @@
entry(
index = 935,
label = "Ct-O_Ct-Cb",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 Ct u0 {1,T} {4,S}
@@ -14183,7 +14183,7 @@
entry(
index = 936,
label = "Ct_Nt",
- group =
+ group =
"""
1 *1 Ct u0 {2,T}
2 *2 [N3t,N5tc] u0 {1,T}
@@ -14194,7 +14194,7 @@
entry(
index = 937,
label = "Ct_N3t",
- group =
+ group =
"""
1 *1 Ct u0 {2,T}
2 *2 N3t u0 {1,T}
@@ -14205,7 +14205,7 @@
entry(
index = 938,
label = "Ct-H_N3t",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 N3t u0 {1,T}
@@ -14217,7 +14217,7 @@
entry(
index = 939,
label = "Ct-NonDe_N3t",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 N3t u0 {1,T}
@@ -14229,7 +14229,7 @@
entry(
index = 940,
label = "Ct-OneDe_N3t",
- group =
+ group =
"""
1 *1 Ct u0 {2,T} {3,S}
2 *2 N3t u0 {1,T}
@@ -14241,7 +14241,7 @@
entry(
index = 941,
label = "Ct_N5t",
- group =
+ group =
"""
1 *1 Ct u0 {2,T}
2 *2 N5tc u0 {1,T}
@@ -14252,7 +14252,7 @@
entry(
index = 942,
label = "Od_R",
- group =
+ group =
"""
1 *1 O2d u0 {2,D}
2 *2 R!H u0 {1,D}
@@ -14263,7 +14263,7 @@
entry(
index = 943,
label = "Od_CO",
- group =
+ group =
"""
1 *2 C u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14276,7 +14276,7 @@
entry(
index = 944,
label = "Od_CO-HH",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14289,7 +14289,7 @@
entry(
index = 945,
label = "Od_CO-NdH",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14302,7 +14302,7 @@
entry(
index = 946,
label = "Od_CO-CsH",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14315,7 +14315,7 @@
entry(
index = 947,
label = "Od_CO-NdNd",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14328,7 +14328,7 @@
entry(
index = 948,
label = "Od_CO-CsCs",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14341,7 +14341,7 @@
entry(
index = 949,
label = "Od_CO-DeH",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14354,7 +14354,7 @@
entry(
index = 950,
label = "Od_CO-CdH",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14367,7 +14367,7 @@
entry(
index = 951,
label = "Od_CO-CtH",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14380,7 +14380,7 @@
entry(
index = 952,
label = "Od_CO-DeNd",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14393,7 +14393,7 @@
entry(
index = 953,
label = "Od_CO-CdCs",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14406,7 +14406,7 @@
entry(
index = 954,
label = "Od_CO-CtCs",
- group =
+ group =
"""
1 *2 CO u0 {2,D} {3,S} {4,S}
2 *1 O2d u0 {1,D}
@@ -14419,7 +14419,7 @@
entry(
index = 955,
label = "Od_Cdd",
- group =
+ group =
"""
1 *2 C u0 {2,D} {3,D}
2 *1 O2d u0 {1,D}
@@ -14431,7 +14431,7 @@
entry(
index = 956,
label = "Od_Cdd-O2d",
- group =
+ group =
"""
1 *1 O2d u0 {2,D}
2 *2 C u0 {1,D} {3,D}
@@ -14443,7 +14443,7 @@
entry(
index = 957,
label = "Od_Nd",
- group =
+ group =
"""
1 *1 O2d u0 {2,D}
2 *2 N u0 {1,D}
@@ -14454,7 +14454,7 @@
entry(
index = 958,
label = "Od_N3d",
- group =
+ group =
"""
1 *1 O2d u0 {2,D}
2 *2 N3d u0 {1,D}
@@ -14465,7 +14465,7 @@
entry(
index = 959,
label = "Od_N5dc",
- group =
+ group =
"""
1 *1 O2d u0 {2,D}
2 *2 N5dc u0 {1,D}
@@ -14483,7 +14483,7 @@
entry(
index = 961,
label = "N1dc_R",
- group =
+ group =
"""
1 *1 N1dc u0 p2 {2,D}
2 *2 R!H u0 {1,D}
@@ -14494,7 +14494,7 @@
entry(
index = 962,
label = "N3d_R",
- group =
+ group =
"""
1 *1 N3d u0 {2,D}
2 *2 R!H u0 {1,D}
@@ -14505,7 +14505,7 @@
entry(
index = 963,
label = "N3d_Cd",
- group =
+ group =
"""
1 *1 N3d u0 {2,D}
2 *2 [Cd,Cdd] u0 {1,D}
@@ -14516,7 +14516,7 @@
entry(
index = 964,
label = "N3d_Cds",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 N3d u0 {1,D}
@@ -14529,7 +14529,7 @@
entry(
index = 965,
label = "N3d-H_Cds",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 N3d u0 {1,D} {5,S}
@@ -14543,7 +14543,7 @@
entry(
index = 966,
label = "N3d-H_Cds-HH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 N3d u0 {1,D} {5,S}
@@ -14557,7 +14557,7 @@
entry(
index = 967,
label = "N3d-H_Cds-NonDeH",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 N3d u0 {1,D} {5,S}
@@ -14571,7 +14571,7 @@
entry(
index = 968,
label = "N3d-H_Cds-NonDe2",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 N3d u0 {1,D} {5,S}
@@ -14585,7 +14585,7 @@
entry(
index = 969,
label = "N3d-NonDe_Cds",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 N3d u0 {1,D} {5,S}
@@ -14599,7 +14599,7 @@
entry(
index = 970,
label = "N3d-OneDe_Cds",
- group =
+ group =
"""
1 *2 Cd u0 {2,D} {3,S} {4,S}
2 *1 N3d u0 {1,D} {5,S}
@@ -14613,7 +14613,7 @@
entry(
index = 971,
label = "N3d_Cdd",
- group =
+ group =
"""
1 *1 N3d u0 {2,D}
2 *2 Cdd u0 {1,D}
@@ -14624,7 +14624,7 @@
entry(
index = 972,
label = "N3d_Od",
- group =
+ group =
"""
1 *1 N3d u0 {2,D}
2 *2 O2d u0 {1,D}
@@ -14635,7 +14635,7 @@
entry(
index = 973,
label = "N3d-H_Od",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 *2 O2d u0 {1,D}
@@ -14647,7 +14647,7 @@
entry(
index = 974,
label = "N3d-NonDe_Od",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 *2 O2d u0 {1,D}
@@ -14659,7 +14659,7 @@
entry(
index = 975,
label = "N3d-OneDe_Od",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 *2 O2d u0 {1,D}
@@ -14671,7 +14671,7 @@
entry(
index = 976,
label = "N3d_Nd",
- group =
+ group =
"""
1 *1 N3d u0 {2,D}
2 *2 N u0 {1,D}
@@ -14682,7 +14682,7 @@
entry(
index = 977,
label = "N3d_N3d",
- group =
+ group =
"""
1 *1 N3d u0 {2,D}
2 *2 N3d u0 {1,D}
@@ -14693,7 +14693,7 @@
entry(
index = 978,
label = "N3d-H_N3d",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 *2 N3d u0 {1,D}
@@ -14705,7 +14705,7 @@
entry(
index = 979,
label = "N3d-H_N3d-H",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 *2 N3d u0 {1,D} {4,S}
@@ -14718,7 +14718,7 @@
entry(
index = 980,
label = "N3d-H_N3d-NonDe",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 *2 N3d u0 {1,D} {4,S}
@@ -14731,7 +14731,7 @@
entry(
index = 981,
label = "N3d-H_N3d-OneDe",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 *2 N3d u0 {1,D} {4,S}
@@ -14744,7 +14744,7 @@
entry(
index = 982,
label = "N3d-NonDe_N3d",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 *2 N3d u0 {1,D}
@@ -14756,7 +14756,7 @@
entry(
index = 983,
label = "N3d-OneDe_N3d",
- group =
+ group =
"""
1 *1 N3d u0 {2,D} {3,S}
2 *2 N3d u0 {1,D}
@@ -14768,7 +14768,7 @@
entry(
index = 984,
label = "N3d_N5dc",
- group =
+ group =
"""
1 *1 N3d u0 {2,D}
2 *2 [N5dc,N5tc] u0 {1,D}
@@ -14786,7 +14786,7 @@
entry(
index = 986,
label = "N3t_R",
- group =
+ group =
"""
1 *1 N3t u0 {2,T}
2 *2 R!H u0 {1,T}
@@ -14797,7 +14797,7 @@
entry(
index = 987,
label = "N3t_Ct",
- group =
+ group =
"""
1 *1 N3t u0 {2,T}
2 *2 Ct u0 {1,T}
@@ -14808,7 +14808,7 @@
entry(
index = 988,
label = "N3t_Ct-H",
- group =
+ group =
"""
1 *2 Ct u0 {2,T} {3,S}
2 *1 N3t u0 {1,T}
@@ -14820,7 +14820,7 @@
entry(
index = 989,
label = "N3t_Ct-NonDe",
- group =
+ group =
"""
1 *2 Ct u0 {2,T} {3,S}
2 *1 N3t u0 {1,T}
@@ -14832,7 +14832,7 @@
entry(
index = 990,
label = "N3t_Ct-OneDe",
- group =
+ group =
"""
1 *2 Ct u0 {2,T} {3,S}
2 *1 N3t u0 {1,T}
@@ -14844,7 +14844,7 @@
entry(
index = 991,
label = "N3t_N3t",
- group =
+ group =
"""
1 *1 N3t u0 {2,T}
2 *2 N3t u0 {1,T}
@@ -14855,7 +14855,7 @@
entry(
index = 992,
label = "N5t_R",
- group =
+ group =
"""
1 *1 N5tc u0 {2,T}
2 *2 R!H u0 {1,T}
@@ -14866,7 +14866,7 @@
entry(
index = 993,
label = "Sd_R",
- group =
+ group =
"""
1 *1 S u0 {2,D}
2 *2 R!H u0 {1,D}
@@ -14877,7 +14877,7 @@
entry(
index = 994,
label = "Sd_Cdd",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 Cdd u0 {1,D} {3,D}
@@ -14889,7 +14889,7 @@
entry(
index = 995,
label = "Sd_Cdd-S2d",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 Cdd u0 {1,D} {3,D}
@@ -14901,7 +14901,7 @@
entry(
index = 996,
label = "Sd_Cd",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -14914,7 +14914,7 @@
entry(
index = 997,
label = "Sd_Cds-HH",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -14927,7 +14927,7 @@
entry(
index = 998,
label = "Sd_Cds-CsH",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -14940,7 +14940,7 @@
entry(
index = 999,
label = "Sd_Cds-OsH",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -14953,7 +14953,7 @@
entry(
index = 1000,
label = "Sd_Cds-OsCs",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -14966,7 +14966,7 @@
entry(
index = 1001,
label = "Sd_Cds-CsCs",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -14979,7 +14979,7 @@
entry(
index = 1002,
label = "Sd_Cds-OneDeH",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -14992,7 +14992,7 @@
entry(
index = 1003,
label = "Sd_Cds-CtH",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -15005,7 +15005,7 @@
entry(
index = 1004,
label = "Sd_Cds-CbH",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -15018,7 +15018,7 @@
entry(
index = 1005,
label = "Sd_Cds-COH",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -15031,7 +15031,7 @@
entry(
index = 1006,
label = "Sd_Cds-CdH",
- group =
+ group =
"""
1 *2 CS u0 {2,S} {3,D} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -15045,7 +15045,7 @@
entry(
index = 1007,
label = "Sd_Cds-C=SH",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -15058,7 +15058,7 @@
entry(
index = 1008,
label = "Sd_Cds-OneDeCs",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -15071,7 +15071,7 @@
entry(
index = 1009,
label = "Sd_Cds-CtCs",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -15084,7 +15084,7 @@
entry(
index = 1010,
label = "Sd_Cds-CbCs",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -15097,7 +15097,7 @@
entry(
index = 1011,
label = "Sd_Cds-COCs",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -15110,7 +15110,7 @@
entry(
index = 1012,
label = "Sd_Cds-CdCs",
- group =
+ group =
"""
1 *2 CS u0 {2,S} {3,D} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -15124,7 +15124,7 @@
entry(
index = 1013,
label = "Sd_Cds-C=SCs",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -15137,7 +15137,7 @@
entry(
index = 1014,
label = "Sd_Cds-TwoDe",
- group =
+ group =
"""
1 *2 CS u0 {2,D} {3,S} {4,S}
2 *1 S2d u0 p2 {1,D}
@@ -15150,7 +15150,7 @@
entry(
index = 1015,
label = "Sd_Cds-CtCt",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15163,7 +15163,7 @@
entry(
index = 1016,
label = "Sd_Cds-CtCb",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15176,7 +15176,7 @@
entry(
index = 1017,
label = "Sd_Cds-CtCO",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15189,7 +15189,7 @@
entry(
index = 1018,
label = "Sd_Cds-CbCb",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15202,7 +15202,7 @@
entry(
index = 1019,
label = "Sd_Cds-CbCO",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15215,7 +15215,7 @@
entry(
index = 1020,
label = "Sd_Cds-COCO",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15228,7 +15228,7 @@
entry(
index = 1021,
label = "Sd_Cds-CdCt",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15242,7 +15242,7 @@
entry(
index = 1022,
label = "Sd_Cds-CdCb",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15256,7 +15256,7 @@
entry(
index = 1023,
label = "Sd_Cds-CdCO",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15270,7 +15270,7 @@
entry(
index = 1024,
label = "Sd_Cds-CtC=S",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15283,7 +15283,7 @@
entry(
index = 1025,
label = "Sd_Cds-CbC=S",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15296,7 +15296,7 @@
entry(
index = 1026,
label = "Sd_Cds-COC=S",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15309,7 +15309,7 @@
entry(
index = 1027,
label = "Sd_Cds-CdCd",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15324,7 +15324,7 @@
entry(
index = 1028,
label = "Sd_Cds-CdC=S",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15338,7 +15338,7 @@
entry(
index = 1029,
label = "Sd_Cds-C=SC=S",
- group =
+ group =
"""
1 *1 S2d u0 p2 {2,D}
2 *2 CS u0 {1,D} {3,S} {4,S}
@@ -15351,7 +15351,7 @@
entry(
index = 1030,
label = "HJ",
- group =
+ group =
"""
1 *3 H u1
""",
@@ -15368,7 +15368,7 @@
entry(
index = 1032,
label = "C_quintet",
- group =
+ group =
"""
1 *3 C u4 p0
""",
@@ -15378,7 +15378,7 @@
entry(
index = 1033,
label = "C_triplet",
- group =
+ group =
"""
1 *3 C u2 p1
""",
@@ -15395,7 +15395,7 @@
entry(
index = 1035,
label = "N_atom_quartet",
- group =
+ group =
"""
1 *3 N u3 p1
""",
@@ -15405,7 +15405,7 @@
entry(
index = 1036,
label = "N_atom_doublet",
- group =
+ group =
"""
1 *3 N u1 p2
""",
@@ -15415,7 +15415,7 @@
entry(
index = 1037,
label = "CH_quartet",
- group =
+ group =
"""
1 *3 Cs u3 p0 {2,S}
2 H u0 {1,S}
@@ -15426,7 +15426,7 @@
entry(
index = 1038,
label = "CH_doublet",
- group =
+ group =
"""
1 *3 C u1 p1 {2,S}
2 H u0 {1,S}
@@ -15437,7 +15437,7 @@
entry(
index = 1039,
label = "Y_1centerbirad",
- group =
+ group =
"""
1 *3 R!H u2
""",
@@ -15447,7 +15447,7 @@
entry(
index = 1040,
label = "O_atom_triplet",
- group =
+ group =
"""
1 *3 O u2
""",
@@ -15457,7 +15457,7 @@
entry(
index = 1041,
label = "SJJ",
- group =
+ group =
"""
1 *3 S u2
""",
@@ -15467,7 +15467,7 @@
entry(
index = 1042,
label = "CH2_triplet",
- group =
+ group =
"""
1 *3 C u2 {2,S} {3,S}
2 H u0 {1,S}
@@ -15479,7 +15479,7 @@
entry(
index = 1043,
label = "CO_birad",
- group =
+ group =
"""
1 *3 C u2 {2,D}
2 O2d u0 {1,D}
@@ -15490,7 +15490,7 @@
entry(
index = 1044,
label = "NH_triplet",
- group =
+ group =
"""
1 *3 N3s u2 {2,S}
2 H u0 {1,S}
@@ -15501,7 +15501,7 @@
entry(
index = 1045,
label = "CJ",
- group =
+ group =
"""
1 *3 C u1 p0
""",
@@ -15511,7 +15511,7 @@
entry(
index = 1046,
label = "CbJ",
- group =
+ group =
"""
1 *3 Cb u1 p0
""",
@@ -15521,7 +15521,7 @@
entry(
index = 1047,
label = "CtJ",
- group =
+ group =
"""
1 *3 Ct u1 p0 {2,T}
2 R!H u0 {1,T}
@@ -15532,7 +15532,7 @@
entry(
index = 1048,
label = "CtJ_Ct",
- group =
+ group =
"""
1 *3 Ct u1 p0 {2,T}
2 Ct u0 {1,T}
@@ -15543,7 +15543,7 @@
entry(
index = 1049,
label = "CtJ_N3t",
- group =
+ group =
"""
1 *3 Ct u1 p0 {2,T}
2 N3t u0 {1,T}
@@ -15554,7 +15554,7 @@
entry(
index = 1050,
label = "C2b",
- group =
+ group =
"""
1 *3 C u1 p0 {2,T}
2 C u1 {1,T}
@@ -15565,7 +15565,7 @@
entry(
index = 1051,
label = "C=SJ",
- group =
+ group =
"""
1 *3 CS u1 p0 {2,S}
2 R u0 {1,S}
@@ -15576,7 +15576,7 @@
entry(
index = 1052,
label = "C=SJ-H",
- group =
+ group =
"""
1 *3 CS u1 p0 {2,S}
2 H u0 {1,S}
@@ -15587,7 +15587,7 @@
entry(
index = 1053,
label = "C=SJ-Cs",
- group =
+ group =
"""
1 *3 CS u1 p0 {2,S}
2 Cs u0 {1,S}
@@ -15598,7 +15598,7 @@
entry(
index = 1054,
label = "C=SJ-Ct",
- group =
+ group =
"""
1 *3 CS u1 p0 {2,S}
2 Ct u0 {1,S}
@@ -15609,7 +15609,7 @@
entry(
index = 1055,
label = "C=SJ-Cb",
- group =
+ group =
"""
1 *3 CS u1 p0 {2,S}
2 Cb u0 {1,S}
@@ -15620,7 +15620,7 @@
entry(
index = 1056,
label = "C=SJ-CO",
- group =
+ group =
"""
1 *3 CS u1 p0 {2,S}
2 CO u0 {1,S}
@@ -15631,7 +15631,7 @@
entry(
index = 1057,
label = "C=SJ-O2s",
- group =
+ group =
"""
1 *3 CS u1 p0 {2,S}
2 O2s u0 {1,S}
@@ -15642,7 +15642,7 @@
entry(
index = 1058,
label = "C=SJ-S2s",
- group =
+ group =
"""
1 *3 CS u1 p0 {2,S}
2 S2s u0 {1,S}
@@ -15653,7 +15653,7 @@
entry(
index = 1059,
label = "C=SJ-Cd",
- group =
+ group =
"""
1 *3 CS u1 p0 {2,S}
2 Cd u0 {1,S} {3,D}
@@ -15665,7 +15665,7 @@
entry(
index = 1060,
label = "C=SJ-C=S",
- group =
+ group =
"""
1 *3 CS u1 p0 {2,S}
2 CS u0 {1,S}
@@ -15676,7 +15676,7 @@
entry(
index = 1061,
label = "CO_rad",
- group =
+ group =
"""
1 *3 C u1 p0 {2,D} {3,S}
2 O u0 {1,D}
@@ -15688,7 +15688,7 @@
entry(
index = 1062,
label = "CO_pri_rad",
- group =
+ group =
"""
1 *3 C u1 p0 {2,D} {3,S}
2 O u0 {1,D}
@@ -15700,7 +15700,7 @@
entry(
index = 1063,
label = "CO_sec_rad",
- group =
+ group =
"""
1 *3 C u1 p0 {2,D} {3,S}
2 O u0 {1,D}
@@ -15712,7 +15712,7 @@
entry(
index = 1064,
label = "CO_rad/NonDe",
- group =
+ group =
"""
1 *3 C u1 p0 {2,D} {3,S}
2 O u0 {1,D}
@@ -15724,7 +15724,7 @@
entry(
index = 1065,
label = "CO_rad/OneDe",
- group =
+ group =
"""
1 *3 C u1 p0 {2,D} {3,S}
2 O u0 {1,D}
@@ -15736,7 +15736,7 @@
entry(
index = 1066,
label = "CsJ",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 R u0 {1,S}
@@ -15749,7 +15749,7 @@
entry(
index = 1067,
label = "CsJ-HHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -15762,7 +15762,7 @@
entry(
index = 1068,
label = "CsJ-CsHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cs u0 {1,S}
@@ -15775,7 +15775,7 @@
entry(
index = 1069,
label = "CsJ-CsCsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cs u0 {1,S}
@@ -15788,7 +15788,7 @@
entry(
index = 1070,
label = "CsJ-CsCsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cs u0 {1,S}
@@ -15801,7 +15801,7 @@
entry(
index = 1071,
label = "CsJ-OsHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 O2s u0 {1,S}
@@ -15814,7 +15814,7 @@
entry(
index = 1072,
label = "CsJ-OsCsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 O2s u0 {1,S}
@@ -15827,7 +15827,7 @@
entry(
index = 1073,
label = "CsJ-OsCsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 O2s u0 {1,S}
@@ -15840,7 +15840,7 @@
entry(
index = 1074,
label = "CsJ-OsOsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 O2s u0 {1,S}
@@ -15853,7 +15853,7 @@
entry(
index = 1075,
label = "CsJ-OsOsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 O2s u0 {1,S}
@@ -15866,7 +15866,7 @@
entry(
index = 1076,
label = "CsJ-OsOsOs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 O2s u0 {1,S}
@@ -15879,7 +15879,7 @@
entry(
index = 1077,
label = "CsJ-SsHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 S2s u0 {1,S}
@@ -15892,7 +15892,7 @@
entry(
index = 1078,
label = "CsJ-SsCsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 S2s u0 {1,S}
@@ -15905,7 +15905,7 @@
entry(
index = 1079,
label = "CsJ-SsCsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 S2s u0 {1,S}
@@ -15918,7 +15918,7 @@
entry(
index = 1080,
label = "CsJ-SsSsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 S2s u0 {1,S}
@@ -15931,7 +15931,7 @@
entry(
index = 1081,
label = "CsJ-SsSsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 S2s u0 {1,S}
@@ -15944,7 +15944,7 @@
entry(
index = 1082,
label = "CsJ-SsSsSs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 S2s u0 {1,S}
@@ -15957,7 +15957,7 @@
entry(
index = 1083,
label = "CsJ-NsHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -15970,7 +15970,7 @@
entry(
index = 1084,
label = "CsJ-NsCsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -15983,7 +15983,7 @@
entry(
index = 1085,
label = "CsJ-OneDe",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -15996,7 +15996,7 @@
entry(
index = 1086,
label = "CsJ-OneDeHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16009,7 +16009,7 @@
entry(
index = 1087,
label = "CsJ-CtHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16022,7 +16022,7 @@
entry(
index = 1088,
label = "CsJ-CbHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -16035,7 +16035,7 @@
entry(
index = 1089,
label = "CsJ-COHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CO u0 {1,S}
@@ -16048,7 +16048,7 @@
entry(
index = 1090,
label = "CsJ-CdHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16062,7 +16062,7 @@
entry(
index = 1091,
label = "CsJ-(CdC)HH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D} {6,S}
@@ -16077,7 +16077,7 @@
entry(
index = 1092,
label = "CsJ-C=SHH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CS u0 {1,S}
@@ -16090,7 +16090,7 @@
entry(
index = 1093,
label = "CsJ-OneDeCsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16103,7 +16103,7 @@
entry(
index = 1094,
label = "CsJ-CtCsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16116,7 +16116,7 @@
entry(
index = 1095,
label = "CsJ-CbCsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -16129,7 +16129,7 @@
entry(
index = 1096,
label = "CsJ-COCsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CO u0 {1,S}
@@ -16142,7 +16142,7 @@
entry(
index = 1097,
label = "CsJ-CdCsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16156,7 +16156,7 @@
entry(
index = 1098,
label = "CsJ-C=SCsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CS u0 {1,S}
@@ -16169,7 +16169,7 @@
entry(
index = 1099,
label = "CsJ-OneDeOsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16182,7 +16182,7 @@
entry(
index = 1100,
label = "CsJ-OneDeSsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16195,7 +16195,7 @@
entry(
index = 1101,
label = "CsJ-OneDeCsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16208,7 +16208,7 @@
entry(
index = 1102,
label = "CsJ-CtCsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16221,7 +16221,7 @@
entry(
index = 1103,
label = "CsJ-CbCsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -16234,7 +16234,7 @@
entry(
index = 1104,
label = "CsJ-COCsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CO u0 {1,S}
@@ -16247,7 +16247,7 @@
entry(
index = 1105,
label = "CsJ-CdCsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16261,7 +16261,7 @@
entry(
index = 1106,
label = "CsJ-C=SCsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CS u0 {1,S}
@@ -16274,7 +16274,7 @@
entry(
index = 1107,
label = "CsJ-OneDeOsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16287,7 +16287,7 @@
entry(
index = 1108,
label = "CsJ-OneDeSsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16300,7 +16300,7 @@
entry(
index = 1109,
label = "CsJ-OneDeOsOs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16313,7 +16313,7 @@
entry(
index = 1110,
label = "CsJ-OneDeOsSs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16326,7 +16326,7 @@
entry(
index = 1111,
label = "CsJ-OneDeSsSs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16339,7 +16339,7 @@
entry(
index = 1112,
label = "CsJ-OneDeNsH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 H u0 {1,S}
@@ -16352,7 +16352,7 @@
entry(
index = 1113,
label = "CsJ-OneDeNsCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16365,7 +16365,7 @@
entry(
index = 1114,
label = "CsJ-TwoDe",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16378,7 +16378,7 @@
entry(
index = 1115,
label = "CsJ-TwoDeH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16391,7 +16391,7 @@
entry(
index = 1116,
label = "CsJ-CtCtH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16404,7 +16404,7 @@
entry(
index = 1117,
label = "CsJ-CtCbH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16417,7 +16417,7 @@
entry(
index = 1118,
label = "CsJ-CtCOH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16430,7 +16430,7 @@
entry(
index = 1119,
label = "CsJ-CbCbH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -16443,7 +16443,7 @@
entry(
index = 1120,
label = "CsJ-CbCOH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -16456,7 +16456,7 @@
entry(
index = 1121,
label = "CsJ-COCOH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CO u0 {1,S}
@@ -16469,7 +16469,7 @@
entry(
index = 1122,
label = "CsJ-CdCtH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16483,7 +16483,7 @@
entry(
index = 1123,
label = "CsJ-CdCbH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16497,7 +16497,7 @@
entry(
index = 1124,
label = "CsJ-CdCOH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16511,7 +16511,7 @@
entry(
index = 1125,
label = "CsJ-CtC=SH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16524,7 +16524,7 @@
entry(
index = 1126,
label = "CsJ-CbC=SH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -16537,7 +16537,7 @@
entry(
index = 1127,
label = "CsJ-COC=SH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CO u0 {1,S}
@@ -16550,7 +16550,7 @@
entry(
index = 1128,
label = "CsJ-CdCdH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16565,7 +16565,7 @@
entry(
index = 1129,
label = "CsJ-CdC=SH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16579,7 +16579,7 @@
entry(
index = 1130,
label = "CsJ-C=SC=SH",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CS u0 {1,S}
@@ -16592,7 +16592,7 @@
entry(
index = 1131,
label = "CsJ-TwoDeCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16605,7 +16605,7 @@
entry(
index = 1132,
label = "CsJ-CtCtCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16618,7 +16618,7 @@
entry(
index = 1133,
label = "CsJ-CtCbCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16631,7 +16631,7 @@
entry(
index = 1134,
label = "CsJ-CtCOCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16644,7 +16644,7 @@
entry(
index = 1135,
label = "CsJ-CbCbCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -16657,7 +16657,7 @@
entry(
index = 1136,
label = "CsJ-CbCOCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -16670,7 +16670,7 @@
entry(
index = 1137,
label = "CsJ-COCOCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CO u0 {1,S}
@@ -16683,7 +16683,7 @@
entry(
index = 1138,
label = "CsJ-CdCtCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16697,7 +16697,7 @@
entry(
index = 1139,
label = "CsJ-CdCbCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16711,7 +16711,7 @@
entry(
index = 1140,
label = "CsJ-CdCOCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16725,7 +16725,7 @@
entry(
index = 1141,
label = "CsJ-CtC=SCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Ct u0 {1,S}
@@ -16738,7 +16738,7 @@
entry(
index = 1142,
label = "CsJ-CbC=SCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cb u0 {1,S}
@@ -16751,7 +16751,7 @@
entry(
index = 1143,
label = "CsJ-COC=SCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CO u0 {1,S}
@@ -16764,7 +16764,7 @@
entry(
index = 1144,
label = "CsJ-CdCdCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16779,7 +16779,7 @@
entry(
index = 1145,
label = "CsJ-CdC=SCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 Cd u0 {1,S} {5,D}
@@ -16793,7 +16793,7 @@
entry(
index = 1146,
label = "CsJ-C=SC=SCs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 CS u0 {1,S}
@@ -16806,7 +16806,7 @@
entry(
index = 1147,
label = "CsJ-TwoDeOs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16819,7 +16819,7 @@
entry(
index = 1148,
label = "CsJ-TwoDeSs",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16832,7 +16832,7 @@
entry(
index = 1149,
label = "CsJ-ThreeDe",
- group =
+ group =
"""
1 *3 C u1 p0 {2,S} {3,S} {4,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -16845,7 +16845,7 @@
entry(
index = 1150,
label = "CdsJ=Cdd",
- group =
+ group =
"""
1 *3 C u1 p0 {2,D} {3,S}
2 C u0 {1,D} {4,D}
@@ -16858,7 +16858,7 @@
entry(
index = 1151,
label = "CdsJ",
- group =
+ group =
"""
1 C u0 {2,D} {3,S} {4,S}
2 *3 C u1 p0 {1,D} {5,S}
@@ -16872,7 +16872,7 @@
entry(
index = 1152,
label = "CdsJ-H",
- group =
+ group =
"""
1 C u0 {2,D} {3,S} {4,S}
2 *3 C u1 p0 {1,D} {5,S}
@@ -16886,7 +16886,7 @@
entry(
index = 1153,
label = "CdsJ-(CdCb)H",
- group =
+ group =
"""
1 *3 Cd u1 p0 {2,D} {3,S}
2 Cd u0 {1,D} {4,S} {5,S}
@@ -16900,7 +16900,7 @@
entry(
index = 1154,
label = "CdsJ-Cs",
- group =
+ group =
"""
1 C u0 {2,D} {3,S} {4,S}
2 *3 C u1 p0 {1,D} {5,S}
@@ -16914,7 +16914,7 @@
entry(
index = 1155,
label = "CdsJ-Ct",
- group =
+ group =
"""
1 C u0 {2,D} {3,S} {4,S}
2 *3 C u1 p0 {1,D} {5,S}
@@ -16928,7 +16928,7 @@
entry(
index = 1156,
label = "CdsJ-Cb",
- group =
+ group =
"""
1 C u0 {2,D} {3,S} {4,S}
2 *3 C u1 p0 {1,D} {5,S}
@@ -16942,7 +16942,7 @@
entry(
index = 1157,
label = "CdsJ-CO",
- group =
+ group =
"""
1 C u0 {2,D} {3,S} {4,S}
2 *3 C u1 p0 {1,D} {5,S}
@@ -16956,7 +16956,7 @@
entry(
index = 1158,
label = "CdsJ-O2s",
- group =
+ group =
"""
1 *3 C u1 p0 {2,D} {3,S}
2 C u0 {1,D} {4,S} {5,S}
@@ -16970,7 +16970,7 @@
entry(
index = 1159,
label = "CdsJ-S2s",
- group =
+ group =
"""
1 *3 C u1 p0 {2,D} {3,S}
2 C u0 {1,D} {4,S} {5,S}
@@ -16984,7 +16984,7 @@
entry(
index = 1160,
label = "CdsJ-Cd",
- group =
+ group =
"""
1 C u0 {2,D} {4,S} {5,S}
2 *3 C u1 p0 {1,D} {3,S}
@@ -16999,7 +16999,7 @@
entry(
index = 1161,
label = "CdsJ-C=S",
- group =
+ group =
"""
1 C u0 {2,D} {3,S} {4,S}
2 *3 C u1 p0 {1,D} {5,S}
@@ -17020,7 +17020,7 @@
entry(
index = 1163,
label = "OJ_pri",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 H u0 {1,S}
@@ -17031,7 +17031,7 @@
entry(
index = 1164,
label = "OJ_sec",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 R!H u0 {1,S}
@@ -17042,7 +17042,7 @@
entry(
index = 1165,
label = "OJ-NonDe",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S}
@@ -17053,7 +17053,7 @@
entry(
index = 1166,
label = "O_rad/NonDe",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 [Cs,O2s,S2s] u0 {1,S}
@@ -17064,7 +17064,7 @@
entry(
index = 1167,
label = "OJ-Cs",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 Cs u0 {1,S}
@@ -17075,7 +17075,7 @@
entry(
index = 1168,
label = "OJ-O2s",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 O2s u0 {1,S}
@@ -17086,7 +17086,7 @@
entry(
index = 1169,
label = "OJ-Ns",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 [N3s,N5sc] u0 {1,S}
@@ -17097,7 +17097,7 @@
entry(
index = 1170,
label = "OJ-OneDe",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -17108,7 +17108,7 @@
entry(
index = 1171,
label = "O_rad/OneDe",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 [Cd,Ct,Cb,CO,CS] u0 {1,S}
@@ -17119,7 +17119,7 @@
entry(
index = 1172,
label = "OJ-OneDeN",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 [N3d,N5dc] u0 {1,S}
@@ -17130,7 +17130,7 @@
entry(
index = 1173,
label = "OJ-NO",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 [N3d,N5dc] u0 {1,S} {3,D}
@@ -17142,7 +17142,7 @@
entry(
index = 1174,
label = "O2b",
- group =
+ group =
"""
1 *3 O u1 {2,S}
2 O u1 {1,S}
@@ -17153,7 +17153,7 @@
entry(
index = 1175,
label = "SJ",
- group =
+ group =
"""
1 *3 S u1
""",
@@ -17163,7 +17163,7 @@
entry(
index = 1176,
label = "SsJ",
- group =
+ group =
"""
1 *3 S2s u1 p2 {2,S}
2 R u0 {1,S}
@@ -17174,7 +17174,7 @@
entry(
index = 1177,
label = "SsJ-H",
- group =
+ group =
"""
1 *3 S2s u1 p2 {2,S}
2 H u0 {1,S}
@@ -17185,7 +17185,7 @@
entry(
index = 1178,
label = "SsJ-Cs",
- group =
+ group =
"""
1 *3 S2s u1 p2 {2,S}
2 Cs u0 {1,S}
@@ -17196,7 +17196,7 @@
entry(
index = 1179,
label = "SsJ-S2s",
- group =
+ group =
"""
1 *3 S2s u1 p2 {2,S}
2 S2s u0 p2 {1,S}
@@ -17207,7 +17207,7 @@
entry(
index = 1180,
label = "SsJ-OneDe",
- group =
+ group =
"""
1 *3 S2s u1 p2 {2,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -17218,7 +17218,7 @@
entry(
index = 1181,
label = "SsJ-Ct",
- group =
+ group =
"""
1 *3 S2s u1 p2 {2,S}
2 Ct u0 {1,S}
@@ -17229,7 +17229,7 @@
entry(
index = 1182,
label = "SsJ-Cb",
- group =
+ group =
"""
1 *3 S2s u1 p2 {2,S}
2 Cb u0 {1,S}
@@ -17240,7 +17240,7 @@
entry(
index = 1183,
label = "SsJ-CO",
- group =
+ group =
"""
1 *3 S2s u1 p2 {2,S}
2 CO u0 {1,S}
@@ -17251,7 +17251,7 @@
entry(
index = 1184,
label = "SsJ-Cd",
- group =
+ group =
"""
1 Cd u0 {2,S} {3,D}
2 *3 S2s u1 p2 {1,S}
@@ -17263,7 +17263,7 @@
entry(
index = 1185,
label = "SsJ-C=S",
- group =
+ group =
"""
1 *3 S2s u1 p2 {2,S}
2 CS u0 {1,S}
@@ -17274,7 +17274,7 @@
entry(
index = 1186,
label = "NJ",
- group =
+ group =
"""
1 *3 N u1
""",
@@ -17284,7 +17284,7 @@
entry(
index = 1187,
label = "N3J",
- group =
+ group =
"""
1 *3 [N3s,N3d] u1
""",
@@ -17294,7 +17294,7 @@
entry(
index = 1188,
label = "N3sJ",
- group =
+ group =
"""
1 *3 N3s u1
""",
@@ -17304,7 +17304,7 @@
entry(
index = 1189,
label = "NH2J",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 H u0 {1,S}
@@ -17316,7 +17316,7 @@
entry(
index = 1190,
label = "N3sJ-NonDeH",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S}
@@ -17328,7 +17328,7 @@
entry(
index = 1191,
label = "N3sJ-CsH",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 Cs u0 {1,S}
@@ -17340,7 +17340,7 @@
entry(
index = 1192,
label = "N3sJ-OsH",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 O2s u0 {1,S}
@@ -17352,7 +17352,7 @@
entry(
index = 1193,
label = "N3sJ-NsH",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 [N3s,N5sc] u0 {1,S}
@@ -17364,7 +17364,7 @@
entry(
index = 1194,
label = "N3sJ-NonDe2",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S}
@@ -17376,7 +17376,7 @@
entry(
index = 1195,
label = "N3sJ-OneDeH",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -17388,7 +17388,7 @@
entry(
index = 1196,
label = "N3sJ-OneDeCs",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -17400,7 +17400,7 @@
entry(
index = 1197,
label = "N3sJ-TwoDe",
- group =
+ group =
"""
1 *3 N3s u1 {2,S} {3,S}
2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S}
@@ -17412,7 +17412,7 @@
entry(
index = 1198,
label = "N3dJ",
- group =
+ group =
"""
1 *3 N3d u1
""",
@@ -17422,7 +17422,7 @@
entry(
index = 1199,
label = "N3dJ_C",
- group =
+ group =
"""
1 *3 N3d u1 {2,D}
2 C u0 {1,D}
@@ -17433,7 +17433,7 @@
entry(
index = 1200,
label = "N3dJ_O",
- group =
+ group =
"""
1 *3 N3d u1 {2,D}
2 O2d u0 {1,D}
@@ -17444,7 +17444,7 @@
entry(
index = 1201,
label = "N3dJ_N",
- group =
+ group =
"""
1 *3 N3d u1 {2,D}
2 N u0 {1,D}
@@ -17455,7 +17455,7 @@
entry(
index = 1202,
label = "Cb-naphthalene_Cb-naphthalene",
- group =
+ group =
"""
1 *1 Cbf u0 {2,B} {3,B} {5,B}
2 *2 Cbf u0 {1,B} {4,B} {6,B}
@@ -17472,7 +17472,7 @@
entry(
index = 1203,
label = "Cb-indane_Cb-indane",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,B} {5,[S,B]}
2 *2 Cb u0 {1,B} {4,B} {6,[S,B]}
@@ -17488,7 +17488,7 @@
entry(
index = 1204,
label = "Cb-tetralin_Cb-tetralin",
- group =
+ group =
"""
1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]}
2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]}
@@ -17505,7 +17505,7 @@
entry(
index = 1205,
label = "Cds-CsH_Cds-CbH-indene",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -17521,7 +17521,7 @@
entry(
index = 1206,
label = "Cds-CsH_Cds-CbH-dihydronaphthalene",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -17539,7 +17539,7 @@
entry(
index = 1207,
label = "Cds-CsH_Cds-CbCs-dihydronaphthalene",
- group =
+ group =
"""
1 *1 Cd u0 {2,D} {3,S} {4,S}
2 *2 Cd u0 {1,D} {5,S} {6,S}
@@ -17556,7 +17556,7 @@
entry(
index = 1208,
label = "Cb-H-Ortho_Cb-C-fused",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S}
2 *2 Cb u0 {1,B} {4,S} {5,B}
@@ -17570,7 +17570,7 @@
entry(
index = 1209,
label = "Cb-H-Para_Cb-H-fused",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {7,S} {9,B}
2 *2 Cb u0 {1,B} {4,B} {6,S}
@@ -17590,7 +17590,7 @@
entry(
index = 1210,
label = "Cb-H_Cb-CbfH",
- group =
+ group =
"""
1 *1 Cb u0 {2,B} {3,S}
2 *2 Cb u0 {1,B} {4,S} {5,B}
@@ -17604,7 +17604,7 @@
entry(
index = 1211,
label = "Cb-R!H_Cbf-R!H",
- group =
+ group =
"""
1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]}
2 *2 Cbf u0 {1,B} {4,B} {6,[S,B]}
@@ -17616,6 +17616,16 @@
kinetics = None,
)
+entry(
+ index = 1212,
+ label = "LiJ",
+ group =
+"""
+1 *3 Li u1
+""",
+ kinetics = None,
+)
+
tree(
"""
L1: R_R
@@ -18659,6 +18669,7 @@
L5: Sd_Cds-C=SC=S
L1: YJ
L2: HJ
+ L2: LiJ
L2: Y_1centerquadrad
L3: C_quintet
L3: C_triplet
@@ -18835,15 +18846,48 @@
forbidden(
label = "O2d",
- group =
+ group =
"""
1 *1 O u0 {2,D}
2 *2 O u0 {1,D}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
+u"""
+
+""",
+)
+
+forbidden(
+ label = "carbonaterad",
+ group =
+"""
+1 *3 C u1 {2,S} {3,S} {4,S}
+2 O u0 {1,S}
+3 O u0 {1,S}
+4 O u0 {1,S}
+""",
+ shortDesc = u"""""",
+ longDesc =
u"""
""",
)
+forbidden(
+ label = "carbonatebreak",
+ group =
+"""
+1 *3 C u0 {2,S} {3,S} {4,S} {5,S}
+2 O u0 {1,S}
+3 O u0 {1,S}
+4 O u0 {1,S}
+5 *1 R!H u0 {1,S} {6,[S,D]}
+6 *2 R!H u1 {5,[S,D]}
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+
+""",
+)
\ No newline at end of file
diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt
index 32129370e3..52bbc490f2 100644
--- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt
+++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt
@@ -83879,870 +83879,870 @@ C12H16-2
28 H u0 p0 c0 {10,S}
C12H14-3
-1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
-2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S}
-3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S}
-4 C u0 p0 c0 {3,S} {5,S} {12,S} {20,S}
-5 *1 C u0 p0 c0 {4,S} {6,D} {21,S}
-6 *2 C u0 p0 c0 {5,D} {7,S} {22,S}
-7 C u0 p0 c0 {6,S} {8,B} {12,B}
-8 C u0 p0 c0 {7,B} {9,B} {23,S}
-9 C u0 p0 c0 {8,B} {10,B} {24,S}
-10 C u0 p0 c0 {9,B} {11,B} {25,S}
-11 C u0 p0 c0 {10,B} {12,B} {26,S}
-12 C u0 p0 c0 {4,S} {7,B} {11,B}
-13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {2,S}
-17 H u0 p0 c0 {2,S}
-18 H u0 p0 c0 {3,S}
-19 H u0 p0 c0 {3,S}
-20 H u0 p0 c0 {4,S}
-21 H u0 p0 c0 {5,S}
-22 H u0 p0 c0 {6,S}
-23 H u0 p0 c0 {8,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {10,S}
-26 H u0 p0 c0 {11,S}
-
-C12H15-74
-multiplicity 2
-1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
-2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S}
-3 C u0 p0 c0 {2,S} {4,S} {19,S} {20,S}
-4 C u0 p0 c0 {3,S} {5,S} {13,S} {21,S}
-5 *1 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S}
-6 *2 C u1 p0 c0 {5,S} {7,S} {8,S}
-7 H u0 p0 c0 {6,S}
-8 C u0 p0 c0 {6,S} {9,B} {13,B}
-9 C u0 p0 c0 {8,B} {10,B} {24,S}
-10 C u0 p0 c0 {9,B} {11,B} {25,S}
-11 C u0 p0 c0 {10,B} {12,B} {26,S}
-12 C u0 p0 c0 {11,B} {13,B} {27,S}
-13 C u0 p0 c0 {4,S} {8,B} {12,B}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {1,S}
+1 C u0 p0 c0 {2,S} {5,S} {7,S} {13,S}
+2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S}
+3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S}
+4 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S}
+5 C u0 p0 c0 {1,S} {6,B} {9,B}
+6 C u0 p0 c0 {5,B} {8,S} {10,B}
+7 *1 C u0 p0 c0 {1,S} {8,D} {21,S}
+8 *2 C u0 p0 c0 {6,S} {7,D} {22,S}
+9 C u0 p0 c0 {5,B} {12,B} {26,S}
+10 C u0 p0 c0 {6,B} {11,B} {23,S}
+11 C u0 p0 c0 {10,B} {12,B} {24,S}
+12 C u0 p0 c0 {9,B} {11,B} {25,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {2,S}
17 H u0 p0 c0 {2,S}
-18 H u0 p0 c0 {2,S}
-19 H u0 p0 c0 {3,S}
-20 H u0 p0 c0 {3,S}
-21 H u0 p0 c0 {4,S}
-22 *3 H u0 p0 c0 {5,S}
-23 H u0 p0 c0 {5,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {10,S}
-26 H u0 p0 c0 {11,S}
-27 H u0 p0 c0 {12,S}
-
-C12H14-4
-1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
-2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S}
-3 *2 C u0 p0 c0 {2,S} {4,D} {12,S}
-4 *1 C u0 p0 c0 {3,D} {5,S} {18,S}
-5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S}
-6 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S}
-7 C u0 p0 c0 {6,S} {8,B} {12,B}
-8 C u0 p0 c0 {7,B} {9,B} {23,S}
-9 C u0 p0 c0 {8,B} {10,B} {24,S}
-10 C u0 p0 c0 {9,B} {11,B} {25,S}
-11 C u0 p0 c0 {10,B} {12,B} {26,S}
-12 C u0 p0 c0 {3,S} {7,B} {11,B}
-13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {2,S}
-17 H u0 p0 c0 {2,S}
-18 H u0 p0 c0 {4,S}
-19 H u0 p0 c0 {5,S}
-20 H u0 p0 c0 {5,S}
-21 H u0 p0 c0 {6,S}
-22 H u0 p0 c0 {6,S}
-23 H u0 p0 c0 {8,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {10,S}
-26 H u0 p0 c0 {11,S}
+18 H u0 p0 c0 {4,S}
+19 H u0 p0 c0 {4,S}
+20 H u0 p0 c0 {4,S}
+21 H u0 p0 c0 {7,S}
+22 H u0 p0 c0 {8,S}
+23 H u0 p0 c0 {10,S}
+24 H u0 p0 c0 {11,S}
+25 H u0 p0 c0 {12,S}
+26 H u0 p0 c0 {9,S}
-C12H15-75
+C12H15-74
multiplicity 2
-1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
+1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S}
2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S}
-3 *2 C u1 p0 c0 {2,S} {4,S} {12,S}
-4 *1 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S}
-5 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S}
-6 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S}
-7 C u0 p0 c0 {6,S} {8,B} {12,B}
-8 C u0 p0 c0 {7,B} {9,B} {24,S}
-9 C u0 p0 c0 {8,B} {10,B} {25,S}
-10 C u0 p0 c0 {9,B} {11,B} {26,S}
-11 C u0 p0 c0 {10,B} {12,B} {27,S}
-12 C u0 p0 c0 {3,S} {7,B} {11,B}
+3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S}
+4 *1 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S}
+5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S}
+6 C u0 p0 c0 {1,S} {7,B} {9,B}
+7 C u0 p0 c0 {6,B} {8,S} {10,B}
+8 *2 C u1 p0 c0 {4,S} {7,S} {23,S}
+9 C u0 p0 c0 {6,B} {12,B} {27,S}
+10 C u0 p0 c0 {7,B} {11,B} {24,S}
+11 C u0 p0 c0 {10,B} {12,B} {25,S}
+12 C u0 p0 c0 {9,B} {11,B} {26,S}
13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {2,S}
17 H u0 p0 c0 {2,S}
18 *3 H u0 p0 c0 {4,S}
19 H u0 p0 c0 {4,S}
20 H u0 p0 c0 {5,S}
21 H u0 p0 c0 {5,S}
-22 H u0 p0 c0 {6,S}
-23 H u0 p0 c0 {6,S}
-24 H u0 p0 c0 {8,S}
-25 H u0 p0 c0 {9,S}
-26 H u0 p0 c0 {10,S}
-27 H u0 p0 c0 {11,S}
+22 H u0 p0 c0 {5,S}
+23 H u0 p0 c0 {8,S}
+24 H u0 p0 c0 {10,S}
+25 H u0 p0 c0 {11,S}
+26 H u0 p0 c0 {12,S}
+27 H u0 p0 c0 {9,S}
-C12H14-5
-1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
-2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S}
-3 C u0 p0 c0 {2,S} {4,S} {12,S} {18,S}
-4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S}
-5 *1 C u0 p0 c0 {4,S} {6,D} {21,S}
-6 *2 C u0 p0 c0 {5,D} {7,S} {22,S}
-7 C u0 p0 c0 {6,S} {8,B} {12,B}
-8 C u0 p0 c0 {7,B} {9,B} {23,S}
-9 C u0 p0 c0 {8,B} {10,B} {24,S}
-10 C u0 p0 c0 {9,B} {11,B} {25,S}
-11 C u0 p0 c0 {10,B} {12,B} {26,S}
-12 C u0 p0 c0 {3,S} {7,B} {11,B}
-13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {2,S}
-17 H u0 p0 c0 {2,S}
-18 H u0 p0 c0 {3,S}
+C12H14-4
+1 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S}
+2 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S}
+3 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S}
+4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S}
+5 *2 C u0 p0 c0 {2,S} {7,S} {8,D}
+6 C u0 p0 c0 {1,S} {7,B} {9,B}
+7 C u0 p0 c0 {5,S} {6,B} {10,B}
+8 *1 C u0 p0 c0 {3,S} {5,D} {22,S}
+9 C u0 p0 c0 {6,B} {11,B} {23,S}
+10 C u0 p0 c0 {7,B} {12,B} {26,S}
+11 C u0 p0 c0 {9,B} {12,B} {24,S}
+12 C u0 p0 c0 {10,B} {11,B} {25,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {3,S}
+17 H u0 p0 c0 {1,S}
+18 H u0 p0 c0 {1,S}
19 H u0 p0 c0 {4,S}
20 H u0 p0 c0 {4,S}
-21 H u0 p0 c0 {5,S}
-22 H u0 p0 c0 {6,S}
-23 H u0 p0 c0 {8,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {10,S}
-26 H u0 p0 c0 {11,S}
+21 H u0 p0 c0 {4,S}
+22 H u0 p0 c0 {8,S}
+23 H u0 p0 c0 {9,S}
+24 H u0 p0 c0 {11,S}
+25 H u0 p0 c0 {12,S}
+26 H u0 p0 c0 {10,S}
-C12H15-76
+C12H15-75
multiplicity 2
-1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
-2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S}
-3 C u0 p0 c0 {2,S} {4,S} {13,S} {19,S}
-4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S}
-5 *1 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S}
-6 *2 C u1 p0 c0 {5,S} {7,S} {8,S}
-7 H u0 p0 c0 {6,S}
-8 C u0 p0 c0 {6,S} {9,B} {13,B}
-9 C u0 p0 c0 {8,B} {10,B} {24,S}
-10 C u0 p0 c0 {9,B} {11,B} {25,S}
-11 C u0 p0 c0 {10,B} {12,B} {26,S}
-12 C u0 p0 c0 {11,B} {13,B} {27,S}
-13 C u0 p0 c0 {3,S} {8,B} {12,B}
+1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S}
+2 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S}
+3 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S}
+4 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S}
+5 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S}
+6 *2 C u1 p0 c0 {2,S} {4,S} {8,S}
+7 C u0 p0 c0 {3,S} {8,B} {9,B}
+8 C u0 p0 c0 {6,S} {7,B} {10,B}
+9 C u0 p0 c0 {7,B} {11,B} {24,S}
+10 C u0 p0 c0 {8,B} {12,B} {27,S}
+11 C u0 p0 c0 {9,B} {12,B} {25,S}
+12 C u0 p0 c0 {10,B} {11,B} {26,S}
+13 H u0 p0 c0 {1,S}
14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {1,S}
-17 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {4,S}
+17 *3 H u0 p0 c0 {2,S}
18 H u0 p0 c0 {2,S}
19 H u0 p0 c0 {3,S}
-20 H u0 p0 c0 {4,S}
-21 H u0 p0 c0 {4,S}
-22 *3 H u0 p0 c0 {5,S}
+20 H u0 p0 c0 {3,S}
+21 H u0 p0 c0 {5,S}
+22 H u0 p0 c0 {5,S}
23 H u0 p0 c0 {5,S}
24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {10,S}
-26 H u0 p0 c0 {11,S}
-27 H u0 p0 c0 {12,S}
+25 H u0 p0 c0 {11,S}
+26 H u0 p0 c0 {12,S}
+27 H u0 p0 c0 {10,S}
-C12H12-5
-1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
-2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S}
-3 *1 C u0 p0 c0 {2,S} {4,B} {12,B}
-4 C u0 p0 c0 {3,B} {5,B} {18,S}
-5 C u0 p0 c0 {4,B} {6,B} {19,S}
-6 C u0 p0 c0 {5,B} {7,B} {20,S}
-7 C u0 p0 c0 {6,B} {8,B} {12,B}
-8 C u0 p0 c0 {7,B} {9,B} {21,S}
-9 C u0 p0 c0 {8,B} {10,B} {22,S}
-10 C u0 p0 c0 {9,B} {11,B} {23,S}
+C12H14-5
+1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S}
+2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S}
+3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S}
+4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S}
+5 C u0 p0 c0 {1,S} {6,B} {9,B}
+6 C u0 p0 c0 {5,B} {8,S} {10,B}
+7 *1 C u0 p0 c0 {3,S} {8,D} {21,S}
+8 *2 C u0 p0 c0 {6,S} {7,D} {22,S}
+9 C u0 p0 c0 {5,B} {12,B} {26,S}
+10 C u0 p0 c0 {6,B} {11,B} {23,S}
11 C u0 p0 c0 {10,B} {12,B} {24,S}
-12 *2 C u0 p0 c0 {3,B} {7,B} {11,B}
+12 C u0 p0 c0 {9,B} {11,B} {25,S}
13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {2,S}
-17 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+17 H u0 p0 c0 {3,S}
18 H u0 p0 c0 {4,S}
-19 H u0 p0 c0 {5,S}
-20 H u0 p0 c0 {6,S}
-21 H u0 p0 c0 {8,S}
-22 H u0 p0 c0 {9,S}
-23 H u0 p0 c0 {10,S}
-24 H u0 p0 c0 {11,S}
-
-C12H12-6
-1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
-2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S}
-3 *2 C u0 p0 c0 {2,S} {4,B} {12,B}
-4 *1 C u0 p0 c0 {3,B} {5,B} {18,S}
-5 C u0 p0 c0 {4,B} {6,B} {19,S}
-6 C u0 p0 c0 {5,B} {7,B} {20,S}
-7 C u0 p0 c0 {6,B} {8,B} {12,B}
-8 C u0 p0 c0 {7,B} {9,B} {21,S}
-9 C u0 p0 c0 {8,B} {10,B} {22,S}
-10 C u0 p0 c0 {9,B} {11,B} {23,S}
-11 C u0 p0 c0 {10,B} {12,B} {24,S}
-12 C u0 p0 c0 {3,B} {7,B} {11,B}
-13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {2,S}
-17 H u0 p0 c0 {2,S}
-18 H u0 p0 c0 {4,S}
-19 H u0 p0 c0 {5,S}
-20 H u0 p0 c0 {6,S}
-21 H u0 p0 c0 {8,S}
-22 H u0 p0 c0 {9,S}
-23 H u0 p0 c0 {10,S}
-24 H u0 p0 c0 {11,S}
-
-C12H12-7
-1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
-2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S}
-3 C u0 p0 c0 {2,S} {4,B} {12,B}
-4 C u0 p0 c0 {3,B} {5,B} {18,S}
-5 *2 C u0 p0 c0 {4,B} {6,B} {19,S}
-6 *1 C u0 p0 c0 {5,B} {7,B} {20,S}
-7 C u0 p0 c0 {6,B} {8,B} {12,B}
-8 C u0 p0 c0 {7,B} {9,B} {21,S}
-9 C u0 p0 c0 {8,B} {10,B} {22,S}
-10 C u0 p0 c0 {9,B} {11,B} {23,S}
-11 C u0 p0 c0 {10,B} {12,B} {24,S}
-12 C u0 p0 c0 {3,B} {7,B} {11,B}
-13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {2,S}
-17 H u0 p0 c0 {2,S}
-18 H u0 p0 c0 {4,S}
-19 H u0 p0 c0 {5,S}
-20 H u0 p0 c0 {6,S}
-21 H u0 p0 c0 {8,S}
-22 H u0 p0 c0 {9,S}
-23 H u0 p0 c0 {10,S}
-24 H u0 p0 c0 {11,S}
-
-C12H12-8
-1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
-2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S}
-3 C u0 p0 c0 {2,S} {4,B} {12,B}
-4 C u0 p0 c0 {3,B} {5,B} {18,S}
-5 *1 C u0 p0 c0 {4,B} {6,B} {19,S}
-6 *2 C u0 p0 c0 {5,B} {7,B} {20,S}
-7 C u0 p0 c0 {6,B} {8,B} {12,B}
-8 C u0 p0 c0 {7,B} {9,B} {21,S}
-9 C u0 p0 c0 {8,B} {10,B} {22,S}
-10 C u0 p0 c0 {9,B} {11,B} {23,S}
-11 C u0 p0 c0 {10,B} {12,B} {24,S}
-12 C u0 p0 c0 {3,B} {7,B} {11,B}
-13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {2,S}
-17 H u0 p0 c0 {2,S}
-18 H u0 p0 c0 {4,S}
-19 H u0 p0 c0 {5,S}
-20 H u0 p0 c0 {6,S}
-21 H u0 p0 c0 {8,S}
-22 H u0 p0 c0 {9,S}
-23 H u0 p0 c0 {10,S}
-24 H u0 p0 c0 {11,S}
-
-C12H13-53
-multiplicity 2
-1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
-2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S}
-3 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {19,S}
-4 C u0 p0 c0 {3,S} {5,S} {6,D}
-5 H u0 p0 c0 {4,S}
-6 C u0 p0 c0 {4,D} {7,S} {20,S}
-7 C u0 p0 c0 {6,S} {8,D} {21,S}
-8 C u0 p0 c0 {7,D} {9,S} {13,S}
-9 C u0 p0 c0 {8,S} {10,D} {22,S}
-10 C u0 p0 c0 {9,D} {11,S} {23,S}
-11 C u0 p0 c0 {10,S} {12,D} {24,S}
-12 C u0 p0 c0 {11,D} {13,S} {25,S}
-13 *2 C u1 p0 c0 {3,S} {8,S} {12,S}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {1,S}
-17 H u0 p0 c0 {2,S}
-18 H u0 p0 c0 {2,S}
-19 *3 H u0 p0 c0 {3,S}
-20 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {4,S}
+20 H u0 p0 c0 {4,S}
21 H u0 p0 c0 {7,S}
-22 H u0 p0 c0 {9,S}
+22 H u0 p0 c0 {8,S}
23 H u0 p0 c0 {10,S}
24 H u0 p0 c0 {11,S}
25 H u0 p0 c0 {12,S}
+26 H u0 p0 c0 {9,S}
-C12H13-54
+C12H15-76
multiplicity 2
-1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
-2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S}
-3 *2 C u1 p0 c0 {2,S} {4,S} {12,S}
-4 *1 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S}
-5 C u0 p0 c0 {4,S} {6,D} {20,S}
-6 C u0 p0 c0 {5,D} {7,S} {21,S}
-7 C u0 p0 c0 {6,S} {8,B} {12,B}
-8 C u0 p0 c0 {7,B} {9,B} {22,S}
-9 C u0 p0 c0 {8,B} {10,B} {23,S}
-10 C u0 p0 c0 {9,B} {11,B} {24,S}
+1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S}
+2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S}
+3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S}
+4 *1 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S}
+5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S}
+6 C u0 p0 c0 {1,S} {7,B} {9,B}
+7 C u0 p0 c0 {6,B} {8,S} {10,B}
+8 *2 C u1 p0 c0 {4,S} {7,S} {23,S}
+9 C u0 p0 c0 {6,B} {12,B} {27,S}
+10 C u0 p0 c0 {7,B} {11,B} {24,S}
11 C u0 p0 c0 {10,B} {12,B} {25,S}
-12 C u0 p0 c0 {3,S} {7,B} {11,B}
+12 C u0 p0 c0 {9,B} {11,B} {26,S}
13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {2,S}
17 H u0 p0 c0 {2,S}
18 *3 H u0 p0 c0 {4,S}
19 H u0 p0 c0 {4,S}
20 H u0 p0 c0 {5,S}
-21 H u0 p0 c0 {6,S}
-22 H u0 p0 c0 {8,S}
-23 H u0 p0 c0 {9,S}
+21 H u0 p0 c0 {5,S}
+22 H u0 p0 c0 {5,S}
+23 H u0 p0 c0 {8,S}
24 H u0 p0 c0 {10,S}
25 H u0 p0 c0 {11,S}
+26 H u0 p0 c0 {12,S}
+27 H u0 p0 c0 {9,S}
-C12H13-55
-multiplicity 2
-1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
-2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S}
-3 C u0 p0 c0 {2,S} {4,D} {13,S}
-4 C u0 p0 c0 {3,D} {5,S} {19,S}
-5 *2 C u1 p0 c0 {4,S} {6,S} {7,S}
-6 H u0 p0 c0 {5,S}
-7 *1 C u0 p0 c0 {5,S} {8,S} {20,S} {21,S}
-8 C u0 p0 c0 {7,S} {9,B} {13,B}
-9 C u0 p0 c0 {8,B} {10,B} {22,S}
-10 C u0 p0 c0 {9,B} {11,B} {23,S}
-11 C u0 p0 c0 {10,B} {12,B} {24,S}
-12 C u0 p0 c0 {11,B} {13,B} {25,S}
-13 C u0 p0 c0 {3,S} {8,B} {12,B}
+C12H12-5
+1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S}
+2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S}
+3 *1 C u0 p0 c0 {1,S} {4,B} {6,B}
+4 *2 C u0 p0 c0 {3,B} {5,B} {9,B}
+5 C u0 p0 c0 {4,B} {7,B} {8,B}
+6 C u0 p0 c0 {3,B} {10,B} {18,S}
+7 C u0 p0 c0 {5,B} {10,B} {20,S}
+8 C u0 p0 c0 {5,B} {11,B} {21,S}
+9 C u0 p0 c0 {4,B} {12,B} {24,S}
+10 C u0 p0 c0 {6,B} {7,B} {19,S}
+11 C u0 p0 c0 {8,B} {12,B} {22,S}
+12 C u0 p0 c0 {9,B} {11,B} {23,S}
+13 H u0 p0 c0 {1,S}
14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {1,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {2,S}
17 H u0 p0 c0 {2,S}
-18 H u0 p0 c0 {2,S}
-19 H u0 p0 c0 {4,S}
-20 *3 H u0 p0 c0 {7,S}
-21 H u0 p0 c0 {7,S}
-22 H u0 p0 c0 {9,S}
-23 H u0 p0 c0 {10,S}
-24 H u0 p0 c0 {11,S}
-25 H u0 p0 c0 {12,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {7,S}
+21 H u0 p0 c0 {8,S}
+22 H u0 p0 c0 {11,S}
+23 H u0 p0 c0 {12,S}
+24 H u0 p0 c0 {9,S}
-C12H13-56
-multiplicity 2
-1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
-2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S}
-3 C u0 p0 c0 {2,S} {4,D} {13,S}
-4 C u0 p0 c0 {3,D} {5,S} {19,S}
-5 *1 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S}
-6 *2 C u1 p0 c0 {5,S} {7,S} {8,S}
-7 H u0 p0 c0 {6,S}
-8 C u0 p0 c0 {6,S} {9,B} {13,B}
-9 C u0 p0 c0 {8,B} {10,B} {22,S}
-10 C u0 p0 c0 {9,B} {11,B} {23,S}
-11 C u0 p0 c0 {10,B} {12,B} {24,S}
-12 C u0 p0 c0 {11,B} {13,B} {25,S}
-13 C u0 p0 c0 {3,S} {8,B} {12,B}
+C12H12-6
+1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S}
+2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S}
+3 *2 C u0 p0 c0 {1,S} {4,B} {6,B}
+4 C u0 p0 c0 {3,B} {5,B} {9,B}
+5 C u0 p0 c0 {4,B} {7,B} {8,B}
+6 *1 C u0 p0 c0 {3,B} {10,B} {18,S}
+7 C u0 p0 c0 {5,B} {10,B} {20,S}
+8 C u0 p0 c0 {5,B} {11,B} {21,S}
+9 C u0 p0 c0 {4,B} {12,B} {24,S}
+10 C u0 p0 c0 {6,B} {7,B} {19,S}
+11 C u0 p0 c0 {8,B} {12,B} {22,S}
+12 C u0 p0 c0 {9,B} {11,B} {23,S}
+13 H u0 p0 c0 {1,S}
14 H u0 p0 c0 {1,S}
-15 H u0 p0 c0 {1,S}
-16 H u0 p0 c0 {1,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {2,S}
17 H u0 p0 c0 {2,S}
-18 H u0 p0 c0 {2,S}
-19 H u0 p0 c0 {4,S}
-20 *3 H u0 p0 c0 {5,S}
-21 H u0 p0 c0 {5,S}
-22 H u0 p0 c0 {9,S}
-23 H u0 p0 c0 {10,S}
-24 H u0 p0 c0 {11,S}
-25 H u0 p0 c0 {12,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {7,S}
+21 H u0 p0 c0 {8,S}
+22 H u0 p0 c0 {11,S}
+23 H u0 p0 c0 {12,S}
+24 H u0 p0 c0 {9,S}
-C9H13-76
-multiplicity 2
-1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S}
-2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S}
-3 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {16,S}
-4 *2 C u1 p0 c0 {3,S} {5,S} {6,S}
-5 H u0 p0 c0 {4,S}
-6 C u0 p0 c0 {4,S} {7,S} {8,D}
-7 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S}
-8 C u0 p0 c0 {6,D} {9,S} {20,S}
-9 C u0 p0 c0 {8,S} {10,D} {21,S}
-10 C u0 p0 c0 {3,S} {9,D} {22,S}
-11 H u0 p0 c0 {1,S}
-12 H u0 p0 c0 {1,S}
+C12H12-7
+1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S}
+2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S}
+3 C u0 p0 c0 {1,S} {4,B} {6,B}
+4 C u0 p0 c0 {3,B} {5,B} {9,B}
+5 C u0 p0 c0 {4,B} {7,B} {8,B}
+6 C u0 p0 c0 {3,B} {10,B} {18,S}
+7 *1 C u0 p0 c0 {5,B} {10,B} {20,S}
+8 C u0 p0 c0 {5,B} {11,B} {21,S}
+9 C u0 p0 c0 {4,B} {12,B} {24,S}
+10 *2 C u0 p0 c0 {6,B} {7,B} {19,S}
+11 C u0 p0 c0 {8,B} {12,B} {22,S}
+12 C u0 p0 c0 {9,B} {11,B} {23,S}
13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {1,S}
15 H u0 p0 c0 {2,S}
-16 H u0 p0 c0 {3,S}
-17 H u0 p0 c0 {7,S}
-18 H u0 p0 c0 {7,S}
-19 H u0 p0 c0 {7,S}
-20 H u0 p0 c0 {8,S}
-21 H u0 p0 c0 {9,S}
-22 H u0 p0 c0 {10,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {2,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {7,S}
+21 H u0 p0 c0 {8,S}
+22 H u0 p0 c0 {11,S}
+23 H u0 p0 c0 {12,S}
+24 H u0 p0 c0 {9,S}
-C9H13-77
-multiplicity 2
-1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S}
-2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S}
-3 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {16,S}
-4 *2 C u1 p0 c0 {3,S} {5,S} {6,S}
-5 H u0 p0 c0 {4,S}
-6 C u0 p0 c0 {4,S} {7,D} {17,S}
-7 C u0 p0 c0 {6,D} {8,S} {18,S}
-8 C u0 p0 c0 {7,S} {9,D} {19,S}
-9 C u0 p0 c0 {3,S} {8,D} {10,S}
-10 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S}
-11 H u0 p0 c0 {1,S}
-12 H u0 p0 c0 {1,S}
+C12H12-8
+1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S}
+2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S}
+3 C u0 p0 c0 {1,S} {4,B} {6,B}
+4 C u0 p0 c0 {3,B} {5,B} {9,B}
+5 C u0 p0 c0 {4,B} {7,B} {8,B}
+6 C u0 p0 c0 {3,B} {10,B} {18,S}
+7 *2 C u0 p0 c0 {5,B} {10,B} {20,S}
+8 C u0 p0 c0 {5,B} {11,B} {21,S}
+9 C u0 p0 c0 {4,B} {12,B} {24,S}
+10 *1 C u0 p0 c0 {6,B} {7,B} {19,S}
+11 C u0 p0 c0 {8,B} {12,B} {22,S}
+12 C u0 p0 c0 {9,B} {11,B} {23,S}
13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {1,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {2,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {7,S}
+21 H u0 p0 c0 {8,S}
+22 H u0 p0 c0 {11,S}
+23 H u0 p0 c0 {12,S}
+24 H u0 p0 c0 {9,S}
+
+C12H13-53
+multiplicity 2
+1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S}
+2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S}
+3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
+4 *2 C u1 p0 c0 {1,S} {5,S} {7,S}
+5 C u0 p0 c0 {4,S} {8,D} {9,S}
+6 C u0 p0 c0 {1,S} {10,D} {19,S}
+7 C u0 p0 c0 {4,S} {12,D} {25,S}
+8 C u0 p0 c0 {5,D} {10,S} {21,S}
+9 C u0 p0 c0 {5,S} {11,D} {22,S}
+10 C u0 p0 c0 {6,D} {8,S} {20,S}
+11 C u0 p0 c0 {9,D} {12,S} {23,S}
+12 C u0 p0 c0 {7,D} {11,S} {24,S}
+13 *3 H u0 p0 c0 {1,S}
14 H u0 p0 c0 {2,S}
15 H u0 p0 c0 {2,S}
16 H u0 p0 c0 {3,S}
-17 H u0 p0 c0 {6,S}
-18 H u0 p0 c0 {7,S}
-19 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {3,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {10,S}
-21 H u0 p0 c0 {10,S}
-22 H u0 p0 c0 {10,S}
+21 H u0 p0 c0 {8,S}
+22 H u0 p0 c0 {9,S}
+23 H u0 p0 c0 {11,S}
+24 H u0 p0 c0 {12,S}
+25 H u0 p0 c0 {7,S}
-C9H13-78
+C12H13-54
multiplicity 2
-1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S}
-2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S}
-3 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {16,S}
-4 *2 C u1 p0 c0 {3,S} {5,S} {6,S}
-5 H u0 p0 c0 {4,S}
-6 C u0 p0 c0 {4,S} {7,D} {17,S}
-7 C u0 p0 c0 {6,D} {8,S} {9,S}
-8 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S}
-9 C u0 p0 c0 {7,S} {10,D} {21,S}
-10 C u0 p0 c0 {3,S} {9,D} {22,S}
-11 H u0 p0 c0 {1,S}
-12 H u0 p0 c0 {1,S}
+1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S}
+2 *1 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S}
+3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S}
+4 *2 C u1 p0 c0 {1,S} {2,S} {5,S}
+5 C u0 p0 c0 {4,S} {6,B} {10,B}
+6 C u0 p0 c0 {5,B} {8,S} {9,B}
+7 C u0 p0 c0 {2,S} {8,D} {20,S}
+8 C u0 p0 c0 {6,S} {7,D} {21,S}
+9 C u0 p0 c0 {6,B} {11,B} {22,S}
+10 C u0 p0 c0 {5,B} {12,B} {25,S}
+11 C u0 p0 c0 {9,B} {12,B} {23,S}
+12 C u0 p0 c0 {10,B} {11,B} {24,S}
13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {2,S}
-15 H u0 p0 c0 {2,S}
-16 H u0 p0 c0 {3,S}
-17 H u0 p0 c0 {6,S}
-18 H u0 p0 c0 {8,S}
-19 H u0 p0 c0 {8,S}
-20 H u0 p0 c0 {8,S}
-21 H u0 p0 c0 {9,S}
-22 H u0 p0 c0 {10,S}
+14 H u0 p0 c0 {1,S}
+15 *3 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {7,S}
+21 H u0 p0 c0 {8,S}
+22 H u0 p0 c0 {9,S}
+23 H u0 p0 c0 {11,S}
+24 H u0 p0 c0 {12,S}
+25 H u0 p0 c0 {10,S}
-C9H13-79
+C12H13-55
multiplicity 2
-1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S}
-2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S}
-3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S}
-4 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S}
-5 *2 C u1 p0 c0 {3,S} {6,S} {7,S}
-6 H u0 p0 c0 {5,S}
-7 C u0 p0 c0 {5,S} {8,D} {19,S}
-8 C u0 p0 c0 {7,D} {9,S} {20,S}
-9 C u0 p0 c0 {8,S} {10,D} {21,S}
-10 C u0 p0 c0 {3,S} {9,D} {22,S}
-11 H u0 p0 c0 {1,S}
-12 H u0 p0 c0 {1,S}
+1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S}
+2 *1 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S}
+3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S}
+4 C u0 p0 c0 {1,S} {6,S} {8,D}
+5 C u0 p0 c0 {2,S} {6,B} {9,B}
+6 C u0 p0 c0 {4,S} {5,B} {10,B}
+7 *2 C u1 p0 c0 {2,S} {8,S} {20,S}
+8 C u0 p0 c0 {4,D} {7,S} {21,S}
+9 C u0 p0 c0 {5,B} {11,B} {22,S}
+10 C u0 p0 c0 {6,B} {12,B} {25,S}
+11 C u0 p0 c0 {9,B} {12,B} {23,S}
+12 C u0 p0 c0 {10,B} {11,B} {24,S}
13 H u0 p0 c0 {1,S}
-14 H u0 p0 c0 {2,S}
-15 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {1,S}
+15 *3 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {7,S}
+21 H u0 p0 c0 {8,S}
+22 H u0 p0 c0 {9,S}
+23 H u0 p0 c0 {11,S}
+24 H u0 p0 c0 {12,S}
+25 H u0 p0 c0 {10,S}
+
+C12H13-56
+multiplicity 2
+1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S}
+2 *1 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S}
+3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,D}
+5 C u0 p0 c0 {4,S} {6,B} {10,B}
+6 C u0 p0 c0 {5,B} {8,S} {9,B}
+7 C u0 p0 c0 {2,S} {4,D} {21,S}
+8 *2 C u1 p0 c0 {2,S} {6,S} {20,S}
+9 C u0 p0 c0 {6,B} {11,B} {22,S}
+10 C u0 p0 c0 {5,B} {12,B} {25,S}
+11 C u0 p0 c0 {9,B} {12,B} {23,S}
+12 C u0 p0 c0 {10,B} {11,B} {24,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {1,S}
+15 *3 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {8,S}
+21 H u0 p0 c0 {7,S}
+22 H u0 p0 c0 {9,S}
+23 H u0 p0 c0 {11,S}
+24 H u0 p0 c0 {12,S}
+25 H u0 p0 c0 {10,S}
+
+C9H13-76
+multiplicity 2
+1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S}
+3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
+4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S}
+5 C u0 p0 c0 {4,S} {6,S} {8,D}
+6 *2 C u1 p0 c0 {1,S} {5,S} {19,S}
+7 C u0 p0 c0 {1,S} {9,D} {20,S}
+8 C u0 p0 c0 {5,D} {9,S} {21,S}
+9 C u0 p0 c0 {7,D} {8,S} {22,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
16 H u0 p0 c0 {4,S}
17 H u0 p0 c0 {4,S}
18 H u0 p0 c0 {4,S}
-19 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {6,S}
+20 H u0 p0 c0 {7,S}
+21 H u0 p0 c0 {8,S}
+22 H u0 p0 c0 {9,S}
+
+C9H13-77
+multiplicity 2
+1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S}
+3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
+4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S}
+5 C u0 p0 c0 {1,S} {4,S} {7,D}
+6 *2 C u1 p0 c0 {1,S} {8,S} {19,S}
+7 C u0 p0 c0 {5,D} {9,S} {22,S}
+8 C u0 p0 c0 {6,S} {9,D} {20,S}
+9 C u0 p0 c0 {7,S} {8,D} {21,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {4,S}
+18 H u0 p0 c0 {4,S}
+19 H u0 p0 c0 {6,S}
20 H u0 p0 c0 {8,S}
21 H u0 p0 c0 {9,S}
-22 H u0 p0 c0 {10,S}
+22 H u0 p0 c0 {7,S}
+
+C9H13-78
+multiplicity 2
+1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S}
+3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S}
+4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S}
+5 C u0 p0 c0 {4,S} {8,D} {9,S}
+6 *2 C u1 p0 c0 {1,S} {8,S} {19,S}
+7 C u0 p0 c0 {1,S} {9,D} {20,S}
+8 C u0 p0 c0 {5,D} {6,S} {21,S}
+9 C u0 p0 c0 {5,S} {7,D} {22,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {4,S}
+18 H u0 p0 c0 {4,S}
+19 H u0 p0 c0 {6,S}
+20 H u0 p0 c0 {7,S}
+21 H u0 p0 c0 {8,S}
+22 H u0 p0 c0 {9,S}
+
+C9H13-79
+multiplicity 2
+1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S}
+3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S}
+4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S}
+5 *2 C u1 p0 c0 {1,S} {7,S} {18,S}
+6 C u0 p0 c0 {1,S} {8,D} {19,S}
+7 C u0 p0 c0 {5,S} {9,D} {20,S}
+8 C u0 p0 c0 {6,D} {9,S} {22,S}
+9 C u0 p0 c0 {7,D} {8,S} {21,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {3,S}
+17 H u0 p0 c0 {3,S}
+18 H u0 p0 c0 {5,S}
+19 H u0 p0 c0 {6,S}
+20 H u0 p0 c0 {7,S}
+21 H u0 p0 c0 {9,S}
+22 H u0 p0 c0 {8,S}
C14H15-40
multiplicity 2
-1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
-2 C u0 p0 c0 {1,S} {3,S} {8,D}
-3 *2 C u1 p0 c0 {2,S} {4,S} {5,S}
-4 H u0 p0 c0 {3,S}
-5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {19,S}
-6 C u0 p0 c0 {5,S} {7,D} {20,S}
-7 C u0 p0 c0 {6,D} {8,S} {21,S}
-8 C u0 p0 c0 {2,D} {7,S} {22,S}
-9 *3 C u0 p0 c0 {5,S} {10,S} {23,S} {24,S}
-10 C u0 p0 c0 {9,S} {11,D} {15,S}
-11 C u0 p0 c0 {10,D} {12,S} {25,S}
-12 C u0 p0 c0 {11,S} {13,D} {26,S}
-13 C u0 p0 c0 {12,D} {14,S} {27,S}
-14 C u0 p0 c0 {13,S} {15,D} {28,S}
-15 C u0 p0 c0 {10,S} {14,D} {29,S}
-16 H u0 p0 c0 {1,S}
-17 H u0 p0 c0 {1,S}
-18 H u0 p0 c0 {1,S}
-19 H u0 p0 c0 {5,S}
-20 H u0 p0 c0 {6,S}
-21 H u0 p0 c0 {7,S}
-22 H u0 p0 c0 {8,S}
-23 H u0 p0 c0 {9,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {11,S}
-26 H u0 p0 c0 {12,S}
-27 H u0 p0 c0 {13,S}
-28 H u0 p0 c0 {14,S}
-29 H u0 p0 c0 {15,S}
+1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S}
+2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S}
+3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S}
+4 C u0 p0 c0 {2,S} {9,B} {10,B}
+5 C u0 p0 c0 {3,S} {6,S} {8,D}
+6 *2 C u1 p0 c0 {1,S} {5,S} {21,S}
+7 C u0 p0 c0 {1,S} {11,D} {22,S}
+8 C u0 p0 c0 {5,D} {11,S} {24,S}
+9 C u0 p0 c0 {4,B} {12,B} {25,S}
+10 C u0 p0 c0 {4,B} {14,B} {29,S}
+11 C u0 p0 c0 {7,D} {8,S} {23,S}
+12 C u0 p0 c0 {9,B} {13,B} {26,S}
+13 C u0 p0 c0 {12,B} {14,B} {27,S}
+14 C u0 p0 c0 {10,B} {13,B} {28,S}
+15 H u0 p0 c0 {1,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {2,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {3,S}
+21 H u0 p0 c0 {6,S}
+22 H u0 p0 c0 {7,S}
+23 H u0 p0 c0 {11,S}
+24 H u0 p0 c0 {8,S}
+25 H u0 p0 c0 {9,S}
+26 H u0 p0 c0 {12,S}
+27 H u0 p0 c0 {13,S}
+28 H u0 p0 c0 {14,S}
+29 H u0 p0 c0 {10,S}
C14H15-41
multiplicity 2
-1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
-2 C u0 p0 c0 {1,S} {3,D} {8,S}
-3 C u0 p0 c0 {2,D} {4,S} {19,S}
-4 C u0 p0 c0 {3,S} {5,D} {20,S}
-5 C u0 p0 c0 {4,D} {6,S} {21,S}
-6 *2 C u1 p0 c0 {5,S} {7,S} {8,S}
-7 H u0 p0 c0 {6,S}
-8 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {22,S}
-9 *3 C u0 p0 c0 {8,S} {10,S} {23,S} {24,S}
-10 C u0 p0 c0 {9,S} {11,D} {15,S}
-11 C u0 p0 c0 {10,D} {12,S} {25,S}
-12 C u0 p0 c0 {11,S} {13,D} {26,S}
-13 C u0 p0 c0 {12,D} {14,S} {27,S}
-14 C u0 p0 c0 {13,S} {15,D} {28,S}
-15 C u0 p0 c0 {10,S} {14,D} {29,S}
-16 H u0 p0 c0 {1,S}
-17 H u0 p0 c0 {1,S}
-18 H u0 p0 c0 {1,S}
-19 H u0 p0 c0 {3,S}
-20 H u0 p0 c0 {4,S}
-21 H u0 p0 c0 {5,S}
-22 H u0 p0 c0 {8,S}
-23 H u0 p0 c0 {9,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {11,S}
-26 H u0 p0 c0 {12,S}
-27 H u0 p0 c0 {13,S}
-28 H u0 p0 c0 {14,S}
-29 H u0 p0 c0 {15,S}
+1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {15,S}
+2 *3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S}
+3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S}
+4 C u0 p0 c0 {1,S} {3,S} {7,D}
+5 C u0 p0 c0 {2,S} {8,B} {9,B}
+6 *2 C u1 p0 c0 {1,S} {10,S} {21,S}
+7 C u0 p0 c0 {4,D} {11,S} {22,S}
+8 C u0 p0 c0 {5,B} {12,B} {25,S}
+9 C u0 p0 c0 {5,B} {14,B} {29,S}
+10 C u0 p0 c0 {6,S} {11,D} {24,S}
+11 C u0 p0 c0 {7,S} {10,D} {23,S}
+12 C u0 p0 c0 {8,B} {13,B} {26,S}
+13 C u0 p0 c0 {12,B} {14,B} {27,S}
+14 C u0 p0 c0 {9,B} {13,B} {28,S}
+15 H u0 p0 c0 {1,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {2,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {3,S}
+21 H u0 p0 c0 {6,S}
+22 H u0 p0 c0 {7,S}
+23 H u0 p0 c0 {11,S}
+24 H u0 p0 c0 {10,S}
+25 H u0 p0 c0 {8,S}
+26 H u0 p0 c0 {12,S}
+27 H u0 p0 c0 {13,S}
+28 H u0 p0 c0 {14,S}
+29 H u0 p0 c0 {9,S}
C14H15-42
multiplicity 2
-1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
-2 C u0 p0 c0 {1,S} {3,S} {8,D}
-3 C u0 p0 c0 {2,S} {4,D} {19,S}
-4 C u0 p0 c0 {3,D} {5,S} {20,S}
-5 *1 C u0 p0 c0 {4,S} {6,S} {9,S} {21,S}
-6 *2 C u1 p0 c0 {5,S} {7,S} {8,S}
-7 H u0 p0 c0 {6,S}
-8 C u0 p0 c0 {2,D} {6,S} {22,S}
-9 *3 C u0 p0 c0 {5,S} {10,S} {23,S} {24,S}
-10 C u0 p0 c0 {9,S} {11,D} {15,S}
-11 C u0 p0 c0 {10,D} {12,S} {25,S}
-12 C u0 p0 c0 {11,S} {13,D} {26,S}
-13 C u0 p0 c0 {12,D} {14,S} {27,S}
-14 C u0 p0 c0 {13,S} {15,D} {28,S}
-15 C u0 p0 c0 {10,S} {14,D} {29,S}
-16 H u0 p0 c0 {1,S}
-17 H u0 p0 c0 {1,S}
-18 H u0 p0 c0 {1,S}
-19 H u0 p0 c0 {3,S}
-20 H u0 p0 c0 {4,S}
-21 H u0 p0 c0 {5,S}
-22 H u0 p0 c0 {8,S}
-23 H u0 p0 c0 {9,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {11,S}
-26 H u0 p0 c0 {12,S}
-27 H u0 p0 c0 {13,S}
-28 H u0 p0 c0 {14,S}
-29 H u0 p0 c0 {15,S}
+1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S}
+2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S}
+3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S}
+4 C u0 p0 c0 {2,S} {10,B} {11,B}
+5 C u0 p0 c0 {3,S} {8,S} {9,D}
+6 *2 C u1 p0 c0 {1,S} {9,S} {21,S}
+7 C u0 p0 c0 {1,S} {8,D} {22,S}
+8 C u0 p0 c0 {5,S} {7,D} {23,S}
+9 C u0 p0 c0 {5,D} {6,S} {24,S}
+10 C u0 p0 c0 {4,B} {12,B} {25,S}
+11 C u0 p0 c0 {4,B} {14,B} {29,S}
+12 C u0 p0 c0 {10,B} {13,B} {26,S}
+13 C u0 p0 c0 {12,B} {14,B} {27,S}
+14 C u0 p0 c0 {11,B} {13,B} {28,S}
+15 H u0 p0 c0 {1,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {2,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {3,S}
+21 H u0 p0 c0 {6,S}
+22 H u0 p0 c0 {7,S}
+23 H u0 p0 c0 {8,S}
+24 H u0 p0 c0 {9,S}
+25 H u0 p0 c0 {10,S}
+26 H u0 p0 c0 {12,S}
+27 H u0 p0 c0 {13,S}
+28 H u0 p0 c0 {14,S}
+29 H u0 p0 c0 {11,S}
C14H15-43
multiplicity 2
-1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
-2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
-3 *2 C u1 p0 c0 {2,S} {4,S} {5,S}
-4 H u0 p0 c0 {3,S}
-5 C u0 p0 c0 {3,S} {6,D} {19,S}
-6 C u0 p0 c0 {5,D} {7,S} {20,S}
-7 C u0 p0 c0 {6,S} {8,D} {21,S}
-8 C u0 p0 c0 {2,S} {7,D} {22,S}
-9 *3 C u0 p0 c0 {2,S} {10,S} {23,S} {24,S}
-10 C u0 p0 c0 {9,S} {11,D} {15,S}
-11 C u0 p0 c0 {10,D} {12,S} {25,S}
-12 C u0 p0 c0 {11,S} {13,D} {26,S}
-13 C u0 p0 c0 {12,D} {14,S} {27,S}
-14 C u0 p0 c0 {13,S} {15,D} {28,S}
-15 C u0 p0 c0 {10,S} {14,D} {29,S}
-16 H u0 p0 c0 {1,S}
-17 H u0 p0 c0 {1,S}
-18 H u0 p0 c0 {1,S}
-19 H u0 p0 c0 {5,S}
-20 H u0 p0 c0 {6,S}
-21 H u0 p0 c0 {7,S}
-22 H u0 p0 c0 {8,S}
-23 H u0 p0 c0 {9,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {11,S}
-26 H u0 p0 c0 {12,S}
-27 H u0 p0 c0 {13,S}
-28 H u0 p0 c0 {14,S}
-29 H u0 p0 c0 {15,S}
+1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S}
+3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S}
+4 C u0 p0 c0 {2,S} {7,B} {8,B}
+5 *2 C u1 p0 c0 {1,S} {9,S} {20,S}
+6 C u0 p0 c0 {1,S} {10,D} {21,S}
+7 C u0 p0 c0 {4,B} {12,B} {25,S}
+8 C u0 p0 c0 {4,B} {14,B} {29,S}
+9 C u0 p0 c0 {5,S} {11,D} {22,S}
+10 C u0 p0 c0 {6,D} {11,S} {24,S}
+11 C u0 p0 c0 {9,D} {10,S} {23,S}
+12 C u0 p0 c0 {7,B} {13,B} {26,S}
+13 C u0 p0 c0 {12,B} {14,B} {27,S}
+14 C u0 p0 c0 {8,B} {13,B} {28,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {5,S}
+21 H u0 p0 c0 {6,S}
+22 H u0 p0 c0 {9,S}
+23 H u0 p0 c0 {11,S}
+24 H u0 p0 c0 {10,S}
+25 H u0 p0 c0 {7,S}
+26 H u0 p0 c0 {12,S}
+27 H u0 p0 c0 {13,S}
+28 H u0 p0 c0 {14,S}
+29 H u0 p0 c0 {8,S}
C15H17-45
multiplicity 2
-1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S}
-2 C u0 p0 c0 {1,S} {3,S} {8,D}
-3 *2 C u1 p0 c0 {2,S} {4,S} {5,S}
-4 H u0 p0 c0 {3,S}
-5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {20,S}
-6 C u0 p0 c0 {5,S} {7,D} {21,S}
-7 C u0 p0 c0 {6,D} {8,S} {22,S}
-8 C u0 p0 c0 {2,D} {7,S} {23,S}
-9 *3 C u0 p0 c0 {5,S} {10,S} {11,S} {24,S}
-10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S}
-11 C u0 p0 c0 {9,S} {12,D} {16,S}
-12 C u0 p0 c0 {11,D} {13,S} {28,S}
-13 C u0 p0 c0 {12,S} {14,D} {29,S}
-14 C u0 p0 c0 {13,D} {15,S} {30,S}
-15 C u0 p0 c0 {14,S} {16,D} {31,S}
-16 C u0 p0 c0 {11,S} {15,D} {32,S}
-17 H u0 p0 c0 {1,S}
-18 H u0 p0 c0 {1,S}
-19 H u0 p0 c0 {1,S}
-20 H u0 p0 c0 {5,S}
-21 H u0 p0 c0 {6,S}
-22 H u0 p0 c0 {7,S}
-23 H u0 p0 c0 {8,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {10,S}
-26 H u0 p0 c0 {10,S}
-27 H u0 p0 c0 {10,S}
-28 H u0 p0 c0 {12,S}
-29 H u0 p0 c0 {13,S}
-30 H u0 p0 c0 {14,S}
-31 H u0 p0 c0 {15,S}
-32 H u0 p0 c0 {16,S}
+1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S}
+2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S}
+3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S}
+4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S}
+5 C u0 p0 c0 {1,S} {10,B} {11,B}
+6 C u0 p0 c0 {4,S} {7,S} {9,D}
+7 *2 C u1 p0 c0 {2,S} {6,S} {24,S}
+8 C u0 p0 c0 {2,S} {12,D} {25,S}
+9 C u0 p0 c0 {6,D} {12,S} {27,S}
+10 C u0 p0 c0 {5,B} {13,B} {28,S}
+11 C u0 p0 c0 {5,B} {15,B} {32,S}
+12 C u0 p0 c0 {8,D} {9,S} {26,S}
+13 C u0 p0 c0 {10,B} {14,B} {29,S}
+14 C u0 p0 c0 {13,B} {15,B} {30,S}
+15 C u0 p0 c0 {11,B} {14,B} {31,S}
+16 H u0 p0 c0 {1,S}
+17 H u0 p0 c0 {2,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {3,S}
+21 H u0 p0 c0 {4,S}
+22 H u0 p0 c0 {4,S}
+23 H u0 p0 c0 {4,S}
+24 H u0 p0 c0 {7,S}
+25 H u0 p0 c0 {8,S}
+26 H u0 p0 c0 {12,S}
+27 H u0 p0 c0 {9,S}
+28 H u0 p0 c0 {10,S}
+29 H u0 p0 c0 {13,S}
+30 H u0 p0 c0 {14,S}
+31 H u0 p0 c0 {15,S}
+32 H u0 p0 c0 {11,S}
C15H17-46
multiplicity 2
-1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S}
-2 C u0 p0 c0 {1,S} {3,D} {8,S}
-3 C u0 p0 c0 {2,D} {4,S} {20,S}
-4 C u0 p0 c0 {3,S} {5,D} {21,S}
-5 C u0 p0 c0 {4,D} {6,S} {22,S}
-6 *2 C u1 p0 c0 {5,S} {7,S} {8,S}
-7 H u0 p0 c0 {6,S}
-8 *1 C u0 p0 c0 {2,S} {6,S} {9,S} {23,S}
-9 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {24,S}
-10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S}
-11 C u0 p0 c0 {9,S} {12,D} {16,S}
-12 C u0 p0 c0 {11,D} {13,S} {28,S}
-13 C u0 p0 c0 {12,S} {14,D} {29,S}
-14 C u0 p0 c0 {13,D} {15,S} {30,S}
-15 C u0 p0 c0 {14,S} {16,D} {31,S}
-16 C u0 p0 c0 {11,S} {15,D} {32,S}
-17 H u0 p0 c0 {1,S}
-18 H u0 p0 c0 {1,S}
-19 H u0 p0 c0 {1,S}
-20 H u0 p0 c0 {3,S}
-21 H u0 p0 c0 {4,S}
-22 H u0 p0 c0 {5,S}
-23 H u0 p0 c0 {8,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {10,S}
-26 H u0 p0 c0 {10,S}
-27 H u0 p0 c0 {10,S}
-28 H u0 p0 c0 {12,S}
-29 H u0 p0 c0 {13,S}
-30 H u0 p0 c0 {14,S}
-31 H u0 p0 c0 {15,S}
-32 H u0 p0 c0 {16,S}
+1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {16,S}
+2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S}
+3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S}
+4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S}
+5 C u0 p0 c0 {2,S} {4,S} {8,D}
+6 C u0 p0 c0 {1,S} {9,B} {10,B}
+7 *2 C u1 p0 c0 {2,S} {11,S} {24,S}
+8 C u0 p0 c0 {5,D} {12,S} {25,S}
+9 C u0 p0 c0 {6,B} {13,B} {28,S}
+10 C u0 p0 c0 {6,B} {15,B} {32,S}
+11 C u0 p0 c0 {7,S} {12,D} {27,S}
+12 C u0 p0 c0 {8,S} {11,D} {26,S}
+13 C u0 p0 c0 {9,B} {14,B} {29,S}
+14 C u0 p0 c0 {13,B} {15,B} {30,S}
+15 C u0 p0 c0 {10,B} {14,B} {31,S}
+16 H u0 p0 c0 {1,S}
+17 H u0 p0 c0 {2,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {3,S}
+21 H u0 p0 c0 {4,S}
+22 H u0 p0 c0 {4,S}
+23 H u0 p0 c0 {4,S}
+24 H u0 p0 c0 {7,S}
+25 H u0 p0 c0 {8,S}
+26 H u0 p0 c0 {12,S}
+27 H u0 p0 c0 {11,S}
+28 H u0 p0 c0 {9,S}
+29 H u0 p0 c0 {13,S}
+30 H u0 p0 c0 {14,S}
+31 H u0 p0 c0 {15,S}
+32 H u0 p0 c0 {10,S}
C15H17-47
multiplicity 2
-1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S}
-2 C u0 p0 c0 {1,S} {3,S} {8,D}
-3 C u0 p0 c0 {2,S} {4,D} {20,S}
-4 C u0 p0 c0 {3,D} {5,S} {21,S}
-5 *1 C u0 p0 c0 {4,S} {6,S} {9,S} {22,S}
-6 *2 C u1 p0 c0 {5,S} {7,S} {8,S}
-7 H u0 p0 c0 {6,S}
-8 C u0 p0 c0 {2,D} {6,S} {23,S}
-9 *3 C u0 p0 c0 {5,S} {10,S} {11,S} {24,S}
-10 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S}
-11 C u0 p0 c0 {9,S} {12,D} {16,S}
-12 C u0 p0 c0 {11,D} {13,S} {28,S}
-13 C u0 p0 c0 {12,S} {14,D} {29,S}
-14 C u0 p0 c0 {13,D} {15,S} {30,S}
-15 C u0 p0 c0 {14,S} {16,D} {31,S}
-16 C u0 p0 c0 {11,S} {15,D} {32,S}
-17 H u0 p0 c0 {1,S}
-18 H u0 p0 c0 {1,S}
-19 H u0 p0 c0 {1,S}
-20 H u0 p0 c0 {3,S}
-21 H u0 p0 c0 {4,S}
-22 H u0 p0 c0 {5,S}
-23 H u0 p0 c0 {8,S}
-24 H u0 p0 c0 {9,S}
-25 H u0 p0 c0 {10,S}
-26 H u0 p0 c0 {10,S}
-27 H u0 p0 c0 {10,S}
-28 H u0 p0 c0 {12,S}
-29 H u0 p0 c0 {13,S}
-30 H u0 p0 c0 {14,S}
-31 H u0 p0 c0 {15,S}
-32 H u0 p0 c0 {16,S}
-
-C15H17-48
-multiplicity 2
-1 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S}
-2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {20,S}
-3 C u0 p0 c0 {2,S} {4,D} {8,S}
-4 C u0 p0 c0 {3,D} {5,S} {21,S}
-5 C u0 p0 c0 {4,S} {6,D} {22,S}
-6 C u0 p0 c0 {5,D} {7,S} {23,S}
-7 C u0 p0 c0 {6,S} {8,D} {24,S}
-8 C u0 p0 c0 {3,S} {7,D} {25,S}
-9 *1 C u0 p0 c0 {2,S} {10,S} {11,S} {16,S}
-10 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S}
-11 *2 C u1 p0 c0 {9,S} {12,S} {13,S}
-12 H u0 p0 c0 {11,S}
-13 C u0 p0 c0 {11,S} {14,D} {29,S}
-14 C u0 p0 c0 {13,D} {15,S} {30,S}
-15 C u0 p0 c0 {14,S} {16,D} {31,S}
-16 C u0 p0 c0 {9,S} {15,D} {32,S}
-17 H u0 p0 c0 {1,S}
-18 H u0 p0 c0 {1,S}
-19 H u0 p0 c0 {1,S}
-20 H u0 p0 c0 {2,S}
+1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S}
+2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S}
+3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S}
+4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S}
+5 C u0 p0 c0 {1,S} {11,B} {12,B}
+6 C u0 p0 c0 {4,S} {9,S} {10,D}
+7 *2 C u1 p0 c0 {2,S} {10,S} {24,S}
+8 C u0 p0 c0 {2,S} {9,D} {25,S}
+9 C u0 p0 c0 {6,S} {8,D} {26,S}
+10 C u0 p0 c0 {6,D} {7,S} {27,S}
+11 C u0 p0 c0 {5,B} {13,B} {28,S}
+12 C u0 p0 c0 {5,B} {15,B} {32,S}
+13 C u0 p0 c0 {11,B} {14,B} {29,S}
+14 C u0 p0 c0 {13,B} {15,B} {30,S}
+15 C u0 p0 c0 {12,B} {14,B} {31,S}
+16 H u0 p0 c0 {1,S}
+17 H u0 p0 c0 {2,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {3,S}
21 H u0 p0 c0 {4,S}
-22 H u0 p0 c0 {5,S}
-23 H u0 p0 c0 {6,S}
+22 H u0 p0 c0 {4,S}
+23 H u0 p0 c0 {4,S}
24 H u0 p0 c0 {7,S}
25 H u0 p0 c0 {8,S}
-26 H u0 p0 c0 {10,S}
+26 H u0 p0 c0 {9,S}
27 H u0 p0 c0 {10,S}
-28 H u0 p0 c0 {10,S}
+28 H u0 p0 c0 {11,S}
29 H u0 p0 c0 {13,S}
30 H u0 p0 c0 {14,S}
31 H u0 p0 c0 {15,S}
-32 H u0 p0 c0 {16,S}
+32 H u0 p0 c0 {12,S}
+
+C15H17-48
+multiplicity 2
+1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
+2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S}
+3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S}
+4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S}
+5 C u0 p0 c0 {2,S} {8,B} {9,B}
+6 *2 C u1 p0 c0 {1,S} {10,S} {23,S}
+7 C u0 p0 c0 {1,S} {11,D} {24,S}
+8 C u0 p0 c0 {5,B} {12,B} {25,S}
+9 C u0 p0 c0 {5,B} {14,B} {29,S}
+10 C u0 p0 c0 {6,S} {15,D} {30,S}
+11 C u0 p0 c0 {7,D} {15,S} {32,S}
+12 C u0 p0 c0 {8,B} {13,B} {26,S}
+13 C u0 p0 c0 {12,B} {14,B} {27,S}
+14 C u0 p0 c0 {9,B} {13,B} {28,S}
+15 C u0 p0 c0 {10,D} {11,S} {31,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {4,S}
+18 H u0 p0 c0 {4,S}
+19 H u0 p0 c0 {4,S}
+20 H u0 p0 c0 {3,S}
+21 H u0 p0 c0 {3,S}
+22 H u0 p0 c0 {3,S}
+23 H u0 p0 c0 {6,S}
+24 H u0 p0 c0 {7,S}
+25 H u0 p0 c0 {8,S}
+26 H u0 p0 c0 {12,S}
+27 H u0 p0 c0 {13,S}
+28 H u0 p0 c0 {14,S}
+29 H u0 p0 c0 {9,S}
+30 H u0 p0 c0 {10,S}
+31 H u0 p0 c0 {15,S}
+32 H u0 p0 c0 {11,S}
C8H10-7
-1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S}
-2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
-3 *1 C u0 p0 c0 {1,S} {4,B} {5,B}
-4 *2 C u0 p0 c0 {3,B} {6,B} {14,S}
-5 C u0 p0 c0 {3,B} {8,B} {18,S}
-6 C u0 p0 c0 {4,B} {7,B} {15,S}
-7 C u0 p0 c0 {6,B} {8,B} {16,S}
-8 C u0 p0 c0 {5,B} {7,B} {17,S}
-9 H u0 p0 c0 {1,S}
-10 H u0 p0 c0 {1,S}
-11 H u0 p0 c0 {2,S}
-12 H u0 p0 c0 {2,S}
-13 H u0 p0 c0 {2,S}
-14 H u0 p0 c0 {4,S}
-15 H u0 p0 c0 {6,S}
-16 H u0 p0 c0 {7,S}
-17 H u0 p0 c0 {8,S}
-18 H u0 p0 c0 {5,S}
+1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S}
+2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+3 *1 C u0 p0 c0 {1,S} {4,B} {5,B}
+4 *2 C u0 p0 c0 {3,B} {6,B} {14,S}
+5 C u0 p0 c0 {3,B} {8,B} {18,S}
+6 C u0 p0 c0 {4,B} {7,B} {15,S}
+7 C u0 p0 c0 {6,B} {8,B} {16,S}
+8 C u0 p0 c0 {5,B} {7,B} {17,S}
+9 H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {1,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {5,S}
C14H15-44
multiplicity 2
-1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
-2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S}
-3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S}
-4 *3 C u0 p0 c0 {1,S} {7,B} {8,B}
-5 *2 C u1 p0 c0 {1,S} {10,S} {20,S}
-6 C u0 p0 c0 {1,S} {9,D} {21,S}
-7 C u0 p0 c0 {4,B} {12,B} {24,S}
-8 C u0 p0 c0 {4,B} {13,B} {25,S}
-9 C u0 p0 c0 {6,D} {14,S} {27,S}
-10 C u0 p0 c0 {5,S} {14,D} {29,S}
-11 C u0 p0 c0 {12,B} {13,B} {22,S}
-12 C u0 p0 c0 {7,B} {11,B} {23,S}
-13 C u0 p0 c0 {8,B} {11,B} {26,S}
-14 C u0 p0 c0 {9,S} {10,D} {28,S}
-15 H u0 p0 c0 {2,S}
-16 H u0 p0 c0 {2,S}
-17 H u0 p0 c0 {3,S}
-18 H u0 p0 c0 {3,S}
-19 H u0 p0 c0 {3,S}
-20 H u0 p0 c0 {5,S}
-21 H u0 p0 c0 {6,S}
-22 H u0 p0 c0 {11,S}
-23 H u0 p0 c0 {12,S}
-24 H u0 p0 c0 {7,S}
-25 H u0 p0 c0 {8,S}
-26 H u0 p0 c0 {13,S}
-27 H u0 p0 c0 {9,S}
-28 H u0 p0 c0 {14,S}
-29 H u0 p0 c0 {10,S}
+1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S}
+3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S}
+4 *3 C u0 p0 c0 {1,S} {7,B} {8,B}
+5 *2 C u1 p0 c0 {1,S} {10,S} {20,S}
+6 C u0 p0 c0 {1,S} {9,D} {21,S}
+7 C u0 p0 c0 {4,B} {12,B} {24,S}
+8 C u0 p0 c0 {4,B} {13,B} {25,S}
+9 C u0 p0 c0 {6,D} {14,S} {27,S}
+10 C u0 p0 c0 {5,S} {14,D} {29,S}
+11 C u0 p0 c0 {12,B} {13,B} {22,S}
+12 C u0 p0 c0 {7,B} {11,B} {23,S}
+13 C u0 p0 c0 {8,B} {11,B} {26,S}
+14 C u0 p0 c0 {9,S} {10,D} {28,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {5,S}
+21 H u0 p0 c0 {6,S}
+22 H u0 p0 c0 {11,S}
+23 H u0 p0 c0 {12,S}
+24 H u0 p0 c0 {7,S}
+25 H u0 p0 c0 {8,S}
+26 H u0 p0 c0 {13,S}
+27 H u0 p0 c0 {9,S}
+28 H u0 p0 c0 {14,S}
+29 H u0 p0 c0 {10,S}
C12H10-3
-1 *1 C u0 p0 c0 {2,S} {3,B} {4,B}
-2 C u0 p0 c0 {1,S} {5,B} {6,B}
-3 *2 C u0 p0 c0 {1,B} {8,B} {15,S}
-4 C u0 p0 c0 {1,B} {9,B} {16,S}
-5 C u0 p0 c0 {2,B} {10,B} {18,S}
-6 C u0 p0 c0 {2,B} {12,B} {22,S}
-7 C u0 p0 c0 {8,B} {9,B} {13,S}
-8 C u0 p0 c0 {3,B} {7,B} {14,S}
-9 C u0 p0 c0 {4,B} {7,B} {17,S}
-10 C u0 p0 c0 {5,B} {11,B} {19,S}
-11 C u0 p0 c0 {10,B} {12,B} {20,S}
-12 C u0 p0 c0 {6,B} {11,B} {21,S}
-13 H u0 p0 c0 {7,S}
-14 H u0 p0 c0 {8,S}
-15 H u0 p0 c0 {3,S}
-16 H u0 p0 c0 {4,S}
-17 H u0 p0 c0 {9,S}
-18 H u0 p0 c0 {5,S}
-19 H u0 p0 c0 {10,S}
-20 H u0 p0 c0 {11,S}
-21 H u0 p0 c0 {12,S}
-22 H u0 p0 c0 {6,S}
+1 *1 C u0 p0 c0 {2,S} {3,B} {4,B}
+2 C u0 p0 c0 {1,S} {5,B} {6,B}
+3 *2 C u0 p0 c0 {1,B} {8,B} {15,S}
+4 C u0 p0 c0 {1,B} {9,B} {16,S}
+5 C u0 p0 c0 {2,B} {10,B} {18,S}
+6 C u0 p0 c0 {2,B} {12,B} {22,S}
+7 C u0 p0 c0 {8,B} {9,B} {13,S}
+8 C u0 p0 c0 {3,B} {7,B} {14,S}
+9 C u0 p0 c0 {4,B} {7,B} {17,S}
+10 C u0 p0 c0 {5,B} {11,B} {19,S}
+11 C u0 p0 c0 {10,B} {12,B} {20,S}
+12 C u0 p0 c0 {6,B} {11,B} {21,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {8,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {5,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {11,S}
+21 H u0 p0 c0 {12,S}
+22 H u0 p0 c0 {6,S}
C14H15-55
multiplicity 2
-1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
-2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S}
-3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S}
-4 C u0 p0 c0 {1,S} {7,B} {8,B}
-5 *2 C u1 p0 c0 {1,S} {10,S} {20,S}
-6 C u0 p0 c0 {1,S} {9,D} {21,S}
-7 C u0 p0 c0 {4,B} {12,B} {24,S}
-8 C u0 p0 c0 {4,B} {13,B} {25,S}
-9 C u0 p0 c0 {6,D} {14,S} {27,S}
-10 C u0 p0 c0 {5,S} {14,D} {29,S}
-11 C u0 p0 c0 {12,B} {13,B} {22,S}
-12 C u0 p0 c0 {7,B} {11,B} {23,S}
-13 C u0 p0 c0 {8,B} {11,B} {26,S}
-14 C u0 p0 c0 {9,S} {10,D} {28,S}
-15 H u0 p0 c0 {2,S}
-16 H u0 p0 c0 {2,S}
-17 H u0 p0 c0 {3,S}
-18 H u0 p0 c0 {3,S}
-19 H u0 p0 c0 {3,S}
-20 H u0 p0 c0 {5,S}
-21 H u0 p0 c0 {6,S}
-22 H u0 p0 c0 {11,S}
-23 H u0 p0 c0 {12,S}
-24 H u0 p0 c0 {7,S}
-25 H u0 p0 c0 {8,S}
-26 H u0 p0 c0 {13,S}
-27 H u0 p0 c0 {9,S}
-28 H u0 p0 c0 {14,S}
-29 H u0 p0 c0 {10,S}
+1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S}
+3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S}
+4 C u0 p0 c0 {1,S} {7,B} {8,B}
+5 *2 C u1 p0 c0 {1,S} {10,S} {20,S}
+6 C u0 p0 c0 {1,S} {9,D} {21,S}
+7 C u0 p0 c0 {4,B} {12,B} {24,S}
+8 C u0 p0 c0 {4,B} {13,B} {25,S}
+9 C u0 p0 c0 {6,D} {14,S} {27,S}
+10 C u0 p0 c0 {5,S} {14,D} {29,S}
+11 C u0 p0 c0 {12,B} {13,B} {22,S}
+12 C u0 p0 c0 {7,B} {11,B} {23,S}
+13 C u0 p0 c0 {8,B} {11,B} {26,S}
+14 C u0 p0 c0 {9,S} {10,D} {28,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+18 H u0 p0 c0 {3,S}
+19 H u0 p0 c0 {3,S}
+20 H u0 p0 c0 {5,S}
+21 H u0 p0 c0 {6,S}
+22 H u0 p0 c0 {11,S}
+23 H u0 p0 c0 {12,S}
+24 H u0 p0 c0 {7,S}
+25 H u0 p0 c0 {8,S}
+26 H u0 p0 c0 {13,S}
+27 H u0 p0 c0 {9,S}
+28 H u0 p0 c0 {14,S}
+29 H u0 p0 c0 {10,S}
C7H9-72
multiplicity 2
@@ -84765,25 +84765,25 @@ multiplicity 2
OCCdNj_p
multiplicity 2
-1 O u0 p2 c0 {2,S} {5,S}
-2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
-3 C u0 p0 c0 {2,S} {4,D} {8,S}
-4 N u1 p1 c0 {3,D}
-5 H u0 p0 c0 {1,S}
-6 H u0 p0 c0 {2,S}
-7 H u0 p0 c0 {2,S}
-8 H u0 p0 c0 {3,S}
+1 O u0 p2 c0 {3,S} {8,S}
+2 N u1 p1 c0 {4,D}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {2,D} {3,S} {7,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {1,S}
OCNdCj_p
multiplicity 2
-1 O u0 p2 c0 {2,S} {6,S}
-2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S}
-3 N u0 p1 c0 {2,S} {4,D}
-4 C u1 p0 c0 {3,D} {5,S}
-5 H u0 p0 c0 {4,S}
-6 H u0 p0 c0 {1,S}
-7 H u0 p0 c0 {2,S}
-8 H u0 p0 c0 {2,S}
+1 O u0 p2 c0 {3,S} {7,S}
+2 N u0 p1 c0 {3,S} {4,D}
+3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+4 C u1 p0 c0 {2,D} {8,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {4,S}
C22H13
multiplicity 2
@@ -87189,3 +87189,115 @@ multiplicity 2
24 H u0 p0 c0 {8,S}
25 H u0 p0 c0 {8,S}
+C3H6LiO3
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 *1 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+5 *3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S}
+6 *2 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+C2H3LiO3
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 *1 O u0 p2 c0 {5,D}
+4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+5 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+6 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+
+CH3LiN
+multiplicity 2
+1 *1 N u0 p1 c0 {2,S} {3,S} {6,S}
+2 *2 C u1 p0 c0 {1,S} {4,S} {5,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+
+Li
+multiplicity 2
+1 *3 Li u1 p0 c0
+
+CH2LiO
+multiplicity 2
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 C u1 p0 c0 {1,S} {4,S} {5,S}
+3 *3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+C2H4LiO
+multiplicity 2
+1 *3 O u0 p2 c0 {2,S} {4,S}
+2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 *2 C u1 p0 c0 {2,S} {7,S} {8,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+LiO
+multiplicity 2
+1 *3 O u1 p2 c0 {2,S}
+2 Li u0 p0 c0 {1,S}
+
+C3H4LiO3
+multiplicity 2
+1 *3 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 *2 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+CLiO3
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 *3 O u1 p2 c0 {4,S}
+3 O u0 p2 c0 {4,D}
+4 C u0 p0 c0 {1,S} {2,S} {3,D}
+5 Li u0 p0 c0 {1,S}
+
+C3H4LiO3-2
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 *1 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 *2 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 *3 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C3H4O3
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 *1 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+
diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
index 5bc967a1cb..873f0bc32c 100755
--- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
+++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py
@@ -59417,3 +59417,259 @@
""",
)
+entry(
+ index = 2952,
+ label = "C3H6LiO3 <=> C2H3LiO3 + CH3",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.52475e+12,'s^-1'), n=0.485524, Ea=(74.6365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.3491379528127108,B=1.0160698056746285,E=0.42818292849726036,L=5.830949166037544,A=0.6662179817376498,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3]
+TS method summary for TS4 in [Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 10.13692100 -1.88318400 0.21618100
+O 9.95271500 -3.47597800 -0.82363000
+C 9.43494700 -4.12309200 0.09748900
+O 9.05523800 -5.39251300 -0.02478300
+C 9.27694900 -6.00741100 -1.31448600
+O 9.23224500 -3.57328800 1.26418200
+C 8.49351700 -4.51650300 2.55819400
+H 8.90589100 -7.02407800 -1.20932600
+H 10.33979200 -6.00627900 -1.55471100
+H 8.72542600 -5.47212400 -2.08690700
+H 8.49157700 -3.75633300 3.32703400
+H 9.18504600 -5.33492000 2.70390000
+H 7.52622300 -4.78602300 2.15700800
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for TS4 exists which is 2.60 kJ/mol lower.Another conformer for TS4 exists which is 2.60 kJ/mol lower. But unable to propose troubleshooting methods.
+* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Two consecutive points are inconsistent by more than 17.59 kJ/molTwo consecutive points are inconsistent by more than 19.39 kJ/molTwo consecutive points are inconsistent by more than 23.48 kJ/mol
+pivots: [4, 5], dihedral: [3, 4, 5, 8], rotor symmetry: 2, max scan energy: 2.98 kJ/mol
+pivots: [6, 7], dihedral: [3, 6, 7, 11], rotor symmetry: 3, max scan energy: 2.25 kJ/mol
+Troubleshot with the following constraints and 2 degrees resolution:
+D 1 2 3 4 F
+D 2 3 4 5 F
+D 2 3 6 7 F
+D 3 4 5 8 F
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1650.2595639812773 J/mol
+""",
+)
+
+entry(
+ index = 2953,
+ label = "CH3LiN <=> CH2NH + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]N[CH2] <=> [Li] + N=C
+TS method summary for TS5 in [Li]N[CH2] <=> [Li] + N=C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 6.05139304 -0.13209844 0.04731853
+N -0.59090151 0.44974234 -0.13918199
+C -1.50102245 -0.40751439 0.06649375
+H -0.84130096 1.35681132 0.26234830
+H -2.43737623 -0.21216607 0.60231309
+H -1.36253440 -1.42264825 -0.30947313
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 9225.750515830967 J/mol
+""",
+)
+
+entry(
+ index = 2954,
+ label = "CH2LiO <=> CH2O-2 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O[CH2] <=> [Li] + C=O
+TS method summary for TS2 in [Li]O[CH2] <=> [Li] + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 5.94953985 -0.41297703 -0.17000001
+O -1.44709358 -0.51595384 -0.58748736
+C -0.51807902 -0.11636709 0.05072105
+H -0.34294039 0.96399341 0.21662004
+H 0.21655881 -0.80519630 0.51008017
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 9134.820807836515 J/mol
+""",
+)
+
+entry(
+ index = 2955,
+ label = "C2H4LiO <=> C2H4 + LiO",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.73118e+09,'s^-1'), n=1.05672, Ea=(124.537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.7587541172343483,B=4.554524422792835,E=0.35143960938889907,L=9.719910916870246,A=2.0308080570391414,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC[CH2] <=> [Li][O] + C=C
+TS method summary for TS8 in [Li]OC[CH2] <=> [Li][O] + C=C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li -0.91810413 -1.46763367 -0.00343736
+O -1.43551440 0.15847563 0.00469185
+C 0.51731043 0.76450037 0.00318628
+C 1.22192340 -0.39477660 -0.00179059
+H 1.55560118 -0.84671823 -0.93123285
+H 1.55706499 -0.85358686 0.92375565
+H 0.34516190 1.30427126 0.92254216
+H 0.34306501 1.31089605 -0.91186830
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 6207.138255494839 J/mol
+""",
+)
+
+entry(
+ index = 2956,
+ label = "C3H4LiO3 <=> C2H4 + CLiO3",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.75254e+10,'s^-1'), n=0.859471, Ea=(102.084,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.874468711820343,B=1.5429946013135403,E=3.7953459556664635,L=10.74627656346647,A=0.9238437970987374,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C
+TS method summary for TS9 in [Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.21472100 1.08893600 0.04629800
+O 2.98950300 -0.57597100 0.31603500
+C 3.81582500 0.10932400 1.00613000
+O 3.69881400 1.37255200 1.12635500
+O 4.77758900 -0.57482400 1.58413800
+C 5.96700300 0.59057700 2.94859300
+C 6.86673100 1.08514900 2.05930900
+H 6.66188300 1.99792200 1.51328300
+H 7.77799200 0.54918900 1.81993300
+H 6.18401500 -0.29804400 3.52695800
+H 5.10136800 1.17151600 3.23479500
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [6, 7], dihedral: [10, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1178.0314401999576 J/mol
+""",
+)
+
+entry(
+ index = 2957,
+ label = "C3H4LiO3-2 <=> C3H4O3 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1
+TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.19853800 -1.72038300 -0.07266600
+O 1.76667000 0.85234100 0.00624500
+C 0.64157500 0.45596800 0.00446400
+O 0.35500500 -0.88546600 -0.06754100
+C -1.07057700 -1.09977700 0.11070100
+C -1.63216600 0.30832100 -0.11252500
+O -0.48175500 1.17430200 0.07309300
+H -1.23031400 -1.47803000 1.12084400
+H -1.39532400 -1.83156700 -0.62695100
+H -2.00519600 0.46029600 -1.12605700
+H -2.38753000 0.59754200 0.61515000
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 10990.041834280188 J/mol
+""",
+)
+
diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py
new file mode 100644
index 0000000000..3646985756
--- /dev/null
+++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/groups.py
@@ -0,0 +1,112 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "R_Addition_MultipleBond_Disprop/groups"
+shortDesc = ""
+longDesc = """
+
+"""
+
+template(reactants=["Root"], products=["RJ_R_Y", "R2"], ownReverse=False)
+
+reverse = "Beta_Scission"
+reversible = True
+
+reactantNum = 2
+
+productNum = 2
+
+autoGenerated = True
+
+recipe(actions=[
+ ['LOSE_RADICAL', '*3', 1],
+ ['LOSE_RADICAL', '*6', 1],
+ ['CHANGE_BOND', '*1', -1, '*2'],
+ ['FORM_BOND', '*1', 1, '*3'],
+ ['BREAK_BOND', '*4', 1, '*5'],
+ ['CHANGE_BOND', '*5', 1, '*6'],
+ ['CHANGE_BOND', '*2', 1, '*4'],
+])
+
+entry(
+ index = 0,
+ label = "Root",
+ group =
+"""
+1 *4 R!H u0 {2,[S,D]} {3,S}
+2 *2 R!H u0 {1,[S,D]} {4,[D,T,B]}
+3 *5 R!H u0 {1,S} {5,[S,D]}
+4 *1 R!H u0 {2,[D,T,B]}
+5 *6 R!H u1 {3,[S,D]}
+6 *3 R u1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "Root_6R->C",
+ group =
+"""
+1 *4 O u0 r0 {2,S} {3,S}
+2 *2 C u0 r0 {1,S} {4,D}
+3 *5 C u0 r0 {1,S} {5,S}
+4 *1 O u0 r0 {2,D}
+5 *6 C u1 r0 {3,S}
+6 *3 C u1 r0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Root_N-6R->C",
+ group =
+"""
+1 *4 O u0 r0 {2,S} {3,S}
+2 *2 C u0 r0 {1,S} {4,D}
+3 *5 C u0 r0 {1,S} {5,S}
+4 *1 O u0 r0 {2,D}
+5 *6 C u1 r0 {3,S}
+6 *3 [Li,H,P,Cl,Br,N,S,F,I,O,Si] u1 r0
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Root
+ L2: Root_6R->C
+ L2: Root_N-6R->C
+"""
+)
+
+forbidden(
+ label = "O2d",
+ group =
+"""
+1 *1 O u0 {2,D}
+2 *2 O u0 {1,D}
+""",
+ shortDesc = """""",
+ longDesc =
+"""
+
+""",
+)
+
+forbidden(
+ label = "carbonaterad",
+ group =
+"""
+1 *3 C u1 {2,S} {3,S} {4,S}
+2 O u0 {1,S}
+3 O u0 {1,S}
+4 O u0 {1,S}
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+
+""",
+)
\ No newline at end of file
diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py
new file mode 100644
index 0000000000..56e9383341
--- /dev/null
+++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/rules.py
@@ -0,0 +1,53 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "R_Addition_MultipleBond_Disprop/rules"
+shortDesc = ""
+longDesc = """
+
+"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusBM(A=(8.78627e+16,'m^3/(mol*s)'), n=-2.90684, w0=(922900,'J/mol'), E0=(118657,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.9871930555287386, var=2.843360384978805, Tref=1000.0, N=2, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root
+ Total Standard Deviation in ln(k): 5.8608223168191"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root
+Total Standard Deviation in ln(k): 5.8608223168191""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root
+Total Standard Deviation in ln(k): 5.8608223168191
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_6R->C",
+ kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_6R->C',), comment="""BM rule fitted to 1 training reactions at node Root_6R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_6R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_6R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_N-6R->C",
+ kinetics = Arrhenius(A=(7.82969e+15,'m^3/(mol*s)'), n=-2.51461, Ea=(7.6717,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-6R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-6R->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-6R->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_N-6R->C
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/dictionary.txt
new file mode 100644
index 0000000000..9300742241
--- /dev/null
+++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/dictionary.txt
@@ -0,0 +1,276 @@
+C3H4LiO3
+multiplicity 2
+1 *4 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 *1 O u0 p2 c0 {6,D}
+4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 *6 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+Li
+multiplicity 2
+1 *3 Li u1 p0 c0
+
+CLi2O3
+1 *1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 *4 O u0 p2 c0 {4,D}
+4 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+5 *3 Li u0 p0 c0 {1,S}
+6 Li u0 p0 c0 {2,S}
+
+C2H4
+1 *5 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 *6 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C4H6N
+multiplicity 2
+1 *1 N u0 p1 c0 {5,T}
+2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 *6 C u1 p0 c0 {2,S} {10,S} {11,S}
+5 *2 C u0 p0 c0 {1,T} {3,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+C2H2LiN
+1 *1 N u0 p1 c0 {3,D} {4,S}
+2 *4 C u0 p0 c0 {3,D} {5,S} {6,S}
+3 *2 C u0 p0 c0 {1,D} {2,D}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C3H5O2
+multiplicity 2
+1 *4 O u0 p2 c0 {3,S} {5,S}
+2 *1 O u0 p2 c0 {5,D}
+3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 *6 C u1 p0 c0 {3,S} {8,S} {9,S}
+5 *2 C u0 p0 c0 {1,S} {2,D} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+CHLiO2
+1 *1 O u0 p2 c0 {3,S} {4,S}
+2 *4 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,S} {2,D} {5,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {3,S}
+
+C3H5O2-2
+multiplicity 2
+1 *6 O u1 p2 c0 {4,S}
+2 *1 O u0 p2 c0 {5,D}
+3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 *2 C u0 p0 c0 {2,D} {3,S} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+C2H3LiO
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 *2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 *4 C u0 p0 c0 {2,D} {6,S} {7,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+CH2O
+1 *6 O u0 p2 c0 {2,D}
+2 *5 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+C3H7N2
+multiplicity 2
+1 *5 N u0 p1 c0 {3,S} {5,S} {8,S}
+2 *1 N u0 p1 c0 {4,D} {12,S}
+3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 *2 C u0 p0 c0 {2,D} {3,S} {9,S}
+5 *6 C u1 p0 c0 {1,S} {10,S} {11,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {1,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {2,S}
+
+C2H4LiN
+1 *1 N u0 p1 c0 {2,S} {4,S} {6,S}
+2 *2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 *4 C u0 p0 c0 {2,D} {7,S} {8,S}
+4 *3 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+CH3N
+1 *5 N u0 p1 c0 {2,D} {5,S}
+2 *6 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {1,S}
+
+C4H9O2S
+multiplicity 2
+1 *2 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S}
+2 *1 O u0 p2 c0 {1,D}
+3 O u0 p2 c0 {1,D}
+4 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+7 *6 C u1 p0 c0 {5,S} {15,S} {16,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {7,S}
+
+C2H5LiO2S
+1 *2 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D}
+2 *1 O u0 p2 c0 {1,S} {6,S}
+3 O u0 p2 c0 {1,D}
+4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+5 *4 C u0 p0 c0 {1,D} {10,S} {11,S}
+6 *3 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C4H7O
+multiplicity 2
+1 *1 O u0 p2 c0 {5,D}
+2 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+3 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S}
+4 *6 C u1 p0 c0 {3,S} {11,S} {12,S}
+5 *2 C u0 p0 c0 {1,D} {2,S} {10,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+C2H5
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *3 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+C4H8O
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 *2 C u0 p0 c0 {1,S} {5,D} {11,S}
+5 *4 C u0 p0 c0 {4,D} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+C5H9O3
+multiplicity 2
+1 O u0 p2 c0 {4,S} {8,S}
+2 *4 O u0 p2 c0 {5,S} {8,S}
+3 *1 O u0 p2 c0 {8,D}
+4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
+5 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 *6 C u1 p0 c0 {5,S} {16,S} {17,S}
+8 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {7,S}
+
+C3H5LiO3
+1 O u0 p2 c0 {4,S} {6,S}
+2 *1 O u0 p2 c0 {6,S} {7,S}
+3 *4 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 *3 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+C5H10O3
+1 *1 O u0 p2 c0 {4,S} {8,S}
+2 O u0 p2 c0 {5,S} {8,S}
+3 *4 O u0 p2 c0 {8,D}
+4 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S}
+6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S}
+8 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {7,S}
+
+C3H5LiO3-2
+1 *1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 *4 O u0 p2 c0 {6,D}
+4 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+6 *2 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
diff --git a/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py
new file mode 100644
index 0000000000..f1d47af87f
--- /dev/null
+++ b/input/kinetics/families/R_Addition_MultipleBond_Disprop/training/reactions.py
@@ -0,0 +1,41 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "R_Addition_MultipleBond_Disprop/training"
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+entry(
+ index = 1,
+ label = "C3H4LiO3 + Li <=> CLi2O3 + C2H4",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.82969e+15,'m^3/(mol*s)'), n=-2.51461, Ea=(7.6717,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.36722, dn = +|- 0.167182, dEa = +|- 0.694638 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]
+TS method summary for TS1 in [Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]:
+Computed using CVTST
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 2,
+ label = "C3H4LiO3 + C2H5 <=> C3H5LiO3-2 + C2H4",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.80611, dn = +|- 0.142081, dEa = +|- 0.590342 kJ/mol"""),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC
+TS method summary for TS5 in [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC:
+Computed using CVTST
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py
index 4ba03d9175..57c9859a4c 100644
--- a/input/kinetics/families/R_Recombination/groups.py
+++ b/input/kinetics/families/R_Recombination/groups.py
@@ -26,7 +26,7 @@
entry(
index = 0,
label = "Root",
- group =
+ group =
"""
1 * R u1
2 * R u1
@@ -37,7 +37,7 @@
entry(
index = 1,
label = "Root_1R->H",
- group =
+ group =
"""
1 * H u1
2 * R u1
@@ -48,7 +48,7 @@
entry(
index = 2,
label = "Root_1R->H_2R->S",
- group =
+ group =
"""
1 * H u1
2 * S u1
@@ -59,7 +59,7 @@
entry(
index = 3,
label = "Root_1R->H_2R->S_Ext-2S-R",
- group =
+ group =
"""
1 * H u1
2 * S u1 r0 {3,[S,D,T,B]}
@@ -71,7 +71,7 @@
entry(
index = 4,
label = "Root_1R->H_N-2R->S",
- group =
+ group =
"""
1 * H u1
2 * [O,H,C,N] u1
@@ -82,7 +82,7 @@
entry(
index = 5,
label = "Root_1R->H_N-2R->S_2CHNO->H",
- group =
+ group =
"""
1 * H u1
2 * H u1
@@ -93,7 +93,7 @@
entry(
index = 6,
label = "Root_1R->H_N-2R->S_N-2CHNO->H",
- group =
+ group =
"""
1 * H u1
2 * [O,N,C] u1
@@ -104,7 +104,7 @@
entry(
index = 7,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1
@@ -115,7 +115,7 @@
entry(
index = 8,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,[S,D,T,B]}
@@ -129,7 +129,7 @@
entry(
index = 9,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]}
@@ -145,7 +145,7 @@
entry(
index = 10,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_Sp-5R!H-=4R!H",
- group =
+ group =
"""
1 * H u1 r0
2 * C u1 r1 {3,S} {6,S}
@@ -161,7 +161,7 @@
entry(
index = 11,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]}
@@ -177,7 +177,7 @@
entry(
index = 12,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-5R!H-R_Ext-6R!H-R_Int-6R!H-2CNO_N-Sp-5R!H-=4R!H_Ext-3R!H-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]}
@@ -194,7 +194,7 @@
entry(
index = 13,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_Sp-4R!H-3R!H_Ext-3R!H-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,S}
@@ -209,7 +209,7 @@
entry(
index = 14,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,[S,D,T,B]}
@@ -223,7 +223,7 @@
entry(
index = 15,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,S}
@@ -239,7 +239,7 @@
entry(
index = 16,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-5R!H-R_Ext-2CNO-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,S} {8,[S,D,T,B]}
@@ -256,7 +256,7 @@
entry(
index = 17,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-3R!H-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,[S,D,T,B]}
@@ -271,7 +271,7 @@
entry(
index = 18,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,[S,D,T,B]} {7,[S,D,T,B]}
@@ -287,7 +287,7 @@
entry(
index = 19,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_Sp-3R!H-=2CNO",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,B} {7,[S,D,T,B]}
@@ -303,7 +303,7 @@
entry(
index = 20,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_2CNO-inRing_Ext-2CNO-R_Ext-3R!H-R_Ext-4R!H-R_N-Sp-4R!H-3R!H_Ext-5R!H-R_Ext-2CNO-R_N-Sp-3R!H-=2CNO",
- group =
+ group =
"""
1 * H u1
2 * C u1 r1 {3,S} {7,[S,D,T,B]}
@@ -319,7 +319,7 @@
entry(
index = 21,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing",
- group =
+ group =
"""
1 * H u1
2 * [O,N,C] u1 r0
@@ -330,7 +330,7 @@
entry(
index = 22,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R",
- group =
+ group =
"""
1 * H u1
2 * [O,N,C] u1 r0 {3,[S,D,T,B]}
@@ -342,7 +342,7 @@
entry(
index = 23,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO",
- group =
+ group =
"""
1 * H u1
2 * [O,N,C] u1 r0 {3,D}
@@ -354,7 +354,7 @@
entry(
index = 24,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O",
- group =
+ group =
"""
1 * H u1
2 * [O,N,C] u1 r0 {3,D}
@@ -366,7 +366,7 @@
entry(
index = 25,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O",
- group =
+ group =
"""
1 * H u1
2 * [O,N,C] u1 r0 {3,D}
@@ -378,7 +378,7 @@
entry(
index = 26,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,D} {4,S}
@@ -391,7 +391,7 @@
entry(
index = 27,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-2CNO-R_Ext-3CS-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,D} {4,S}
@@ -405,7 +405,7 @@
entry(
index = 28,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R",
- group =
+ group =
"""
1 * H u1
2 * [O,N,C] u1 r0 {3,D}
@@ -418,7 +418,7 @@
entry(
index = 29,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_2CNO->N",
- group =
+ group =
"""
1 * H u1 r0
2 * N u1 r0 {3,D}
@@ -431,7 +431,7 @@
entry(
index = 30,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_N-3R!H->O_Ext-3CS-R_N-2CNO->N",
- group =
+ group =
"""
1 * H u1 r0
2 * C u1 r0 {3,D}
@@ -444,7 +444,7 @@
entry(
index = 31,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO",
- group =
+ group =
"""
1 * H u1
2 * [O,N,C] u1 r0 {3,[B,S,T]}
@@ -456,7 +456,7 @@
entry(
index = 32,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O",
- group =
+ group =
"""
1 * H u1
2 * O u1 r0 {3,S}
@@ -468,7 +468,7 @@
entry(
index = 33,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_3R!H->O",
- group =
+ group =
"""
1 * H u1 r0
2 * O u1 r0 {3,S}
@@ -480,7 +480,7 @@
entry(
index = 34,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O",
- group =
+ group =
"""
1 * H u1 r0
2 * O u1 r0 {3,S}
@@ -492,7 +492,7 @@
entry(
index = 35,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,[B,S,T]}
@@ -504,7 +504,7 @@
entry(
index = 36,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S} {4,S}
@@ -517,7 +517,7 @@
entry(
index = 37,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S} {4,S} {5,[S,D,T,B]}
@@ -531,7 +531,7 @@
entry(
index = 38,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-2CN-R_Ext-5R!H-R_Ext-3R!H-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S} {4,S} {5,[S,D,T,B]}
@@ -547,7 +547,7 @@
entry(
index = 39,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S} {4,S}
@@ -561,7 +561,7 @@
entry(
index = 40,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_Ext-2CN-R_Ext-3R!H-R_Ext-4R!H-R",
- group =
+ group =
"""
1 * H u1 r0
2 * C u1 r0 {3,S} {4,S}
@@ -576,7 +576,7 @@
entry(
index = 41,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,[B,S,T]}
@@ -588,7 +588,7 @@
entry(
index = 42,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S}
@@ -600,7 +600,7 @@
entry(
index = 43,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S}
@@ -613,7 +613,7 @@
entry(
index = 44,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S}
@@ -626,7 +626,7 @@
entry(
index = 45,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S}
@@ -639,7 +639,7 @@
entry(
index = 46,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H",
- group =
+ group =
"""
1 * H u1 r0
2 * C u1 r0 {3,S}
@@ -654,7 +654,7 @@
entry(
index = 47,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_3C-inRing_Ext-4R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H",
- group =
+ group =
"""
1 * H u1 r0
2 * C u1 r0 {3,S}
@@ -669,7 +669,7 @@
entry(
index = 48,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S}
@@ -682,7 +682,7 @@
entry(
index = 49,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S}
@@ -695,7 +695,7 @@
entry(
index = 50,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S}
@@ -708,7 +708,7 @@
entry(
index = 51,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S}
@@ -721,7 +721,7 @@
entry(
index = 52,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_3C-inRing",
- group =
+ group =
"""
1 * H u1 r0
2 * C u1 r0 {3,S}
@@ -734,7 +734,7 @@
entry(
index = 53,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S}
@@ -747,7 +747,7 @@
entry(
index = 54,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN_Ext-3C-R_N-Sp-4R!H=3C_N-Sp-4R!H-3C_N-3C-inRing_Ext-4R!H-R",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,S}
@@ -761,7 +761,7 @@
entry(
index = 55,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_N-Sp-3C-2CN",
- group =
+ group =
"""
1 * H u1 r0
2 * C u1 r0 {3,T}
@@ -773,7 +773,7 @@
entry(
index = 56,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_N-3R!H->C",
- group =
+ group =
"""
1 * H u1
2 * C u1 r0 {3,[B,S,T]}
@@ -785,7 +785,7 @@
entry(
index = 57,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O",
- group =
+ group =
"""
1 * H u1
2 * O u1 r0
@@ -796,7 +796,7 @@
entry(
index = 58,
label = "Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O",
- group =
+ group =
"""
1 * H u1 r0
2 * C u1 r0
@@ -807,7 +807,7 @@
entry(
index = 59,
label = "Root_N-1R->H",
- group =
+ group =
"""
1 * [O,S,C,N] u1
2 * R u1
@@ -818,7 +818,7 @@
entry(
index = 60,
label = "Root_N-1R->H_1CNOS->N",
- group =
+ group =
"""
1 * N u1
2 * R u1
@@ -829,7 +829,7 @@
entry(
index = 61,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R",
- group =
+ group =
"""
1 * N u1
2 * R u1 {3,[S,D,T,B]}
@@ -841,7 +841,7 @@
entry(
index = 62,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0",
- group =
+ group =
"""
1 * N u1
2 * R u1 {3,[S,D,T,B]}
@@ -853,7 +853,7 @@
entry(
index = 63,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_2R->C",
- group =
+ group =
"""
1 * N u1 r0
2 * C u1 r0 {3,[S,D,T,B]}
@@ -865,7 +865,7 @@
entry(
index = 64,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C",
- group =
+ group =
"""
1 * N u1
2 * [O,N] u1 {3,S}
@@ -877,7 +877,7 @@
entry(
index = 65,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C",
- group =
+ group =
"""
1 * N u1
2 * [O,N] u1 {3,S}
@@ -889,7 +889,7 @@
entry(
index = 66,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_3R!H->C_Ext-1N-R",
- group =
+ group =
"""
1 * N u1 r0 {4,[S,D,T,B]}
2 * [O,N] u1 r0 {3,S}
@@ -902,7 +902,7 @@
entry(
index = 67,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C",
- group =
+ group =
"""
1 * N u1
2 * [O,N] u1 {3,S}
@@ -914,7 +914,7 @@
entry(
index = 68,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R",
- group =
+ group =
"""
1 * N u1 {4,[S,D]}
2 * [O,N] u1 {3,S}
@@ -927,7 +927,7 @@
entry(
index = 69,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_2NO->O",
- group =
+ group =
"""
1 * N u1 {4,[S,D]}
2 * O u1 {3,S}
@@ -940,7 +940,7 @@
entry(
index = 70,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_3R!H-u0_N-2R->C_N-3R!H->C_Ext-1N-R_N-2NO->O",
- group =
+ group =
"""
1 * N u1 {4,[S,D]}
2 * N u1 {3,S}
@@ -953,7 +953,7 @@
entry(
index = 71,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0",
- group =
+ group =
"""
1 * N u1
2 * O u1 {3,S}
@@ -965,7 +965,7 @@
entry(
index = 72,
label = "Root_N-1R->H_1CNOS->N_Ext-2R-R_N-3R!H-u0_Ext-1N-R",
- group =
+ group =
"""
1 * N u1 r0 {4,[S,D,T,B]}
2 * O u1 r0 {3,S}
@@ -978,7 +978,7 @@
entry(
index = 73,
label = "Root_N-1R->H_1CNOS->N_Ext-1N-R",
- group =
+ group =
"""
1 * N u1 {3,[S,D,T,B]}
2 * R u1
@@ -990,7 +990,7 @@
entry(
index = 74,
label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R",
- group =
+ group =
"""
1 * N u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
2 * R u1
@@ -1003,7 +1003,7 @@
entry(
index = 75,
label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_2R->C",
- group =
+ group =
"""
1 * N u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
2 * C u1
@@ -1016,7 +1016,7 @@
entry(
index = 76,
label = "Root_N-1R->H_1CNOS->N_Ext-1N-R_Ext-1N-R_N-2R->C",
- group =
+ group =
"""
1 * N u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]}
2 * O u1 r0
@@ -1029,7 +1029,7 @@
entry(
index = 77,
label = "Root_N-1R->H_N-1CNOS->N",
- group =
+ group =
"""
1 * [O,C,S] u1
2 * R u1
@@ -1040,7 +1040,7 @@
entry(
index = 78,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O",
- group =
+ group =
"""
1 * O u1
2 * R u1
@@ -1051,7 +1051,7 @@
entry(
index = 79,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * R u1
@@ -1063,7 +1063,7 @@
entry(
index = 80,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * R u1 {4,[S,D,T,B]}
@@ -1076,7 +1076,7 @@
entry(
index = 81,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 {4,[S,D,T,B]}
@@ -1090,7 +1090,7 @@
entry(
index = 82,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]}
@@ -1105,7 +1105,7 @@
entry(
index = 83,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-4R!H-R",
- group =
+ group =
"""
1 * O u1 r0 {3,[S,D,T,B]}
2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]}
@@ -1121,7 +1121,7 @@
entry(
index = 84,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_Ext-5R!H-R_Ext-5R!H-R",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1 {4,[S,D,T,B]} {6,[S,D,T,B]}
@@ -1138,7 +1138,7 @@
entry(
index = 85,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_2R-inRing",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1 r1 {4,B} {6,B}
@@ -1153,7 +1153,7 @@
entry(
index = 86,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Ext-2R-R_N-2R-inRing",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 r0 {4,[S,D,T,B]} {6,[S,D,T,B]}
@@ -1168,7 +1168,7 @@
entry(
index = 87,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 {4,S}
@@ -1182,7 +1182,7 @@
entry(
index = 88,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_Sp-5R!H-4R!H",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1 {4,S}
@@ -1196,7 +1196,7 @@
entry(
index = 89,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 {4,S}
@@ -1210,7 +1210,7 @@
entry(
index = 90,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_4R!H-inRing",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 r0 {4,S}
@@ -1224,7 +1224,7 @@
entry(
index = 91,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_Sp-4R!H-2R_N-Sp-5R!H-4R!H_N-4R!H-inRing",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 r0 {4,S}
@@ -1238,7 +1238,7 @@
entry(
index = 92,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-4R!H-R_N-Sp-4R!H-2R",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 r0 {4,[B,D]}
@@ -1252,7 +1252,7 @@
entry(
index = 93,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1266,7 +1266,7 @@
entry(
index = 94,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1 {4,[S,D,T,B]} {5,S}
@@ -1280,7 +1280,7 @@
entry(
index = 95,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1294,7 +1294,7 @@
entry(
index = 96,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R",
- group =
+ group =
"""
1 * O u1 {3,S}
2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]}
@@ -1309,7 +1309,7 @@
entry(
index = 97,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_3R!H->O",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]}
@@ -1324,7 +1324,7 @@
entry(
index = 98,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_Ext-2R-R_N-3R!H->O",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]}
@@ -1339,7 +1339,7 @@
entry(
index = 99,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_3R!H->O",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1353,7 +1353,7 @@
entry(
index = 100,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_N-4R!H->O_N-3R!H->O",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * C u1 {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1367,7 +1367,7 @@
entry(
index = 101,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R",
- group =
+ group =
"""
1 * O u1 {3,S}
2 * R u1 {4,S}
@@ -1380,7 +1380,7 @@
entry(
index = 102,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_2R->C",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1 r0 {4,S}
@@ -1393,7 +1393,7 @@
entry(
index = 103,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * O u1 {4,S}
@@ -1406,7 +1406,7 @@
entry(
index = 104,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R",
- group =
+ group =
"""
1 * O u1 {3,S}
2 * C u1 {4,[B,D]}
@@ -1419,7 +1419,7 @@
entry(
index = 105,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_4R!H->O",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1 {4,[B,D]}
@@ -1432,7 +1432,7 @@
entry(
index = 106,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_N-Sp-4R!H-2R_N-4R!H->O",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1 {4,[B,D]}
@@ -1445,7 +1445,7 @@
entry(
index = 107,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C",
- group =
+ group =
"""
1 * O u1 {3,S}
2 * C u1
@@ -1457,7 +1457,7 @@
entry(
index = 108,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_3R!H->O",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1 r0
@@ -1469,7 +1469,7 @@
entry(
index = 109,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * C u1
@@ -1481,7 +1481,7 @@
entry(
index = 110,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * [O,S] u1
@@ -1493,7 +1493,7 @@
entry(
index = 111,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_3R!H->N",
- group =
+ group =
"""
1 * O u1 r0 {3,S}
2 * [O,S] u1
@@ -1505,7 +1505,7 @@
entry(
index = 112,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * [O,S] u1
@@ -1517,7 +1517,7 @@
entry(
index = 113,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_2OS->O",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * O u1 r0
@@ -1529,7 +1529,7 @@
entry(
index = 114,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_N-2R->C_N-3R!H->N_N-2OS->O",
- group =
+ group =
"""
1 * O u1 {3,[S,D,T,B]}
2 * S u1 r0
@@ -1541,7 +1541,7 @@
entry(
index = 115,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C",
- group =
+ group =
"""
1 * O u1
2 * C u1
@@ -1552,7 +1552,7 @@
entry(
index = 116,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R",
- group =
+ group =
"""
1 * O u1 r0
2 * C u1 {3,[S,D,T,B]}
@@ -1564,7 +1564,7 @@
entry(
index = 117,
label = "Root_N-1R->H_N-1CNOS->N_1COS->O_N-2R->C",
- group =
+ group =
"""
1 * O u1
2 * [O,S] u1 r0
@@ -1575,7 +1575,7 @@
entry(
index = 118,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O",
- group =
+ group =
"""
1 * [C,S] u1
2 * R u1
@@ -1586,7 +1586,7 @@
entry(
index = 119,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C",
- group =
+ group =
"""
1 * C u1
2 * R u1
@@ -1597,7 +1597,7 @@
entry(
index = 120,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing",
- group =
+ group =
"""
1 * C u1 r1
2 * C u1
@@ -1608,7 +1608,7 @@
entry(
index = 121,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C",
- group =
+ group =
"""
1 * C u1 r1 {3,S}
2 * C u1
@@ -1620,7 +1620,7 @@
entry(
index = 122,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_2R-inRing",
- group =
+ group =
"""
1 * C u1 r1 {3,S}
2 * C u1 r1
@@ -1632,7 +1632,7 @@
entry(
index = 123,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing",
- group =
+ group =
"""
1 * C u1 r1 {3,S}
2 * C u1 r0
@@ -1644,7 +1644,7 @@
entry(
index = 124,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_Sp-3R!H-1C_N-2R-inRing_Ext-2R-R",
- group =
+ group =
"""
1 * C u1 r1 {3,S}
2 * C u1 r0 {4,[S,D,T,B]}
@@ -1657,7 +1657,7 @@
entry(
index = 125,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C",
- group =
+ group =
"""
1 * C u1 r1 {3,[B,D,T]}
2 * C u1
@@ -1669,7 +1669,7 @@
entry(
index = 126,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R",
- group =
+ group =
"""
1 * C u1 r1 {3,[B,D,T]}
2 * C u1 {4,[S,D,T,B]}
@@ -1682,7 +1682,7 @@
entry(
index = 127,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_2R-inRing",
- group =
+ group =
"""
1 * C u1 r1 {3,B}
2 * C u1 r1 {4,[S,D,T,B]}
@@ -1695,7 +1695,7 @@
entry(
index = 128,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing",
- group =
+ group =
"""
1 * C u1 r1 {3,[B,D,T]}
2 * C u1 r0 {4,[S,D,T,B]}
@@ -1708,7 +1708,7 @@
entry(
index = 129,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_Sp-4R!H-2R",
- group =
+ group =
"""
1 * C u1 r1 {3,[B,D,T]}
2 * C u1 r0 {4,S}
@@ -1721,7 +1721,7 @@
entry(
index = 130,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_1C-inRing_Ext-1C-R_N-Sp-3R!H-1C_Ext-2R-R_N-2R-inRing_N-Sp-4R!H-2R",
- group =
+ group =
"""
1 * C u1 r1 {3,[B,D,T]}
2 * C u1 r0 {4,[B,D]}
@@ -1734,7 +1734,7 @@
entry(
index = 131,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing",
- group =
+ group =
"""
1 * C u1 r0
2 * R u1
@@ -1745,7 +1745,7 @@
entry(
index = 132,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R",
- group =
+ group =
"""
1 * C u1 r0
2 * R u1 {3,[S,D,T,B]}
@@ -1757,7 +1757,7 @@
entry(
index = 133,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -1770,7 +1770,7 @@
entry(
index = 134,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1784,7 +1784,7 @@
entry(
index = 135,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {6,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1799,7 +1799,7 @@
entry(
index = 136,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C",
- group =
+ group =
"""
1 * C u1 r0 {6,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1814,7 +1814,7 @@
entry(
index = 137,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1830,7 +1830,7 @@
entry(
index = 138,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]}
2 * C u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1847,7 +1847,7 @@
entry(
index = 139,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_7R!H->O",
- group =
+ group =
"""
1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1863,7 +1863,7 @@
entry(
index = 140,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-1C-R_N-7R!H->O",
- group =
+ group =
"""
1 * C u1 r0 {6,[S,D,T,B]} {7,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1879,7 +1879,7 @@
entry(
index = 141,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_6R!H->C_Ext-6C-R",
- group =
+ group =
"""
1 * C u1 r0 {6,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1895,7 +1895,7 @@
entry(
index = 142,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_Ext-2R-R_Ext-1C-R_N-6R!H->C",
- group =
+ group =
"""
1 * C u1 r0 {6,[S,D,T,B]}
2 * C u1 r0 {3,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]}
@@ -1910,7 +1910,7 @@
entry(
index = 143,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -1923,7 +1923,7 @@
entry(
index = 144,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {5,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -1937,7 +1937,7 @@
entry(
index = 145,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C",
- group =
+ group =
"""
1 * C u1 r0 {5,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -1951,7 +1951,7 @@
entry(
index = 146,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -1966,7 +1966,7 @@
entry(
index = 147,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_6R!H->C",
- group =
+ group =
"""
1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -1981,7 +1981,7 @@
entry(
index = 148,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C",
- group =
+ group =
"""
1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -1996,7 +1996,7 @@
entry(
index = 149,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C",
- group =
+ group =
"""
1 * C u1 r0 {5,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -2010,7 +2010,7 @@
entry(
index = 150,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -2023,7 +2023,7 @@
entry(
index = 151,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-3C-R",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 r0 {3,S} {4,S}
@@ -2037,7 +2037,7 @@
entry(
index = 152,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {5,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -2051,7 +2051,7 @@
entry(
index = 153,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-5R!H-R",
- group =
+ group =
"""
1 * C u1 r0 {5,S}
2 * C u1 r0 {3,S} {4,S}
@@ -2066,7 +2066,7 @@
entry(
index = 154,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_N-3R!H->O_Ext-1C-R_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {5,[S,D,T,B]} {6,[S,D,T,B]}
2 * C u1 {3,[S,D,T,B]} {4,[S,D,T,B]}
@@ -2081,7 +2081,7 @@
entry(
index = 155,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,[S,D,T,B]}
@@ -2094,7 +2094,7 @@
entry(
index = 156,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,D}
@@ -2107,7 +2107,7 @@
entry(
index = 157,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {5,[S,D,T,B]}
2 * C u1 {3,D}
@@ -2121,7 +2121,7 @@
entry(
index = 158,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C",
- group =
+ group =
"""
1 * C u1 r0 {5,S}
2 * C u1 {3,D}
@@ -2135,7 +2135,7 @@
entry(
index = 159,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_5R!H-inRing",
- group =
+ group =
"""
1 * C u1 r0 {5,S}
2 * C u1 {3,D}
@@ -2149,7 +2149,7 @@
entry(
index = 160,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_Sp-5R!H-1C_N-5R!H-inRing",
- group =
+ group =
"""
1 * C u1 r0 {5,S}
2 * C u1 {3,D}
@@ -2163,7 +2163,7 @@
entry(
index = 161,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_Sp-3R!H=2R_Ext-1C-R_N-Sp-5R!H-1C",
- group =
+ group =
"""
1 * C u1 r0 {5,[B,D,T]}
2 * C u1 r0 {3,D}
@@ -2177,7 +2177,7 @@
entry(
index = 162,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,[S,T]}
@@ -2190,7 +2190,7 @@
entry(
index = 163,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,[S,T]}
@@ -2203,7 +2203,7 @@
entry(
index = 164,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {5,S}
2 * C u1 {3,[S,T]}
@@ -2217,7 +2217,7 @@
entry(
index = 165,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H_Ext-1C-R_Ext-5R!H-R",
- group =
+ group =
"""
1 * C u1 r0 {5,S}
2 * C u1 {3,[S,T]}
@@ -2232,7 +2232,7 @@
entry(
index = 166,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,S}
@@ -2245,7 +2245,7 @@
entry(
index = 167,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_3R!H-inRing",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 r0 {3,S}
@@ -2258,7 +2258,7 @@
entry(
index = 168,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_N-Sp-4R!H=3R!H_N-3R!H-inRing",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 r0 {3,S}
@@ -2271,7 +2271,7 @@
entry(
index = 169,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R",
- group =
+ group =
"""
1 * C u1 r0
2 * R u1 {3,S}
@@ -2283,7 +2283,7 @@
entry(
index = 170,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C",
- group =
+ group =
"""
1 * C u1 r0
2 * R u1 {3,S}
@@ -2295,7 +2295,7 @@
entry(
index = 171,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,S}
@@ -2307,7 +2307,7 @@
entry(
index = 172,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {4,[S,D,T,B]}
2 * C u1 {3,S}
@@ -2320,7 +2320,7 @@
entry(
index = 173,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C",
- group =
+ group =
"""
1 * C u1 r0 {4,S}
2 * C u1 r0 {3,S}
@@ -2333,7 +2333,7 @@
entry(
index = 174,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_N-4R!H->C",
- group =
+ group =
"""
1 * C u1 r0 {4,[S,D,T,B]}
2 * C u1 {3,S}
@@ -2346,7 +2346,7 @@
entry(
index = 175,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C",
- group =
+ group =
"""
1 * C u1 r0
2 * S u1 {3,S}
@@ -2358,7 +2358,7 @@
entry(
index = 176,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {4,[S,D,T,B]}
2 * S u1 {3,S}
@@ -2371,7 +2371,7 @@
entry(
index = 177,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_N-2R->C_Ext-1C-R_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {4,[S,D,T,B]} {5,[S,D,T,B]}
2 * S u1 {3,S}
@@ -2385,7 +2385,7 @@
entry(
index = 178,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C",
- group =
+ group =
"""
1 * C u1 r0
2 * S u1 {3,S}
@@ -2397,7 +2397,7 @@
entry(
index = 179,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_N-3R!H->C_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {4,[S,D,T,B]}
2 * S u1 {3,S}
@@ -2410,7 +2410,7 @@
entry(
index = 180,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,[D,T]}
@@ -2422,7 +2422,7 @@
entry(
index = 181,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,[D,T]}
@@ -2434,7 +2434,7 @@
entry(
index = 182,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {4,D}
2 * C u1 {3,[D,T]}
@@ -2447,7 +2447,7 @@
entry(
index = 183,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_4R!H->C",
- group =
+ group =
"""
1 * C u1 r0 {4,D}
2 * C u1 r0 {3,[D,T]}
@@ -2460,7 +2460,7 @@
entry(
index = 184,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C",
- group =
+ group =
"""
1 * C u1 r0 {4,D}
2 * C u1 r0 {3,[D,T]}
@@ -2473,7 +2473,7 @@
entry(
index = 185,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,[D,T]}
@@ -2485,7 +2485,7 @@
entry(
index = 186,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_Sp-3CCSS#2R",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,T}
@@ -2497,7 +2497,7 @@
entry(
index = 187,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R",
- group =
+ group =
"""
1 * C u1 r0
2 * C u1 {3,D}
@@ -2509,7 +2509,7 @@
entry(
index = 188,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_N-3R!H->O_N-Sp-3CCSS#2R_Ext-1C-R",
- group =
+ group =
"""
1 * C u1 r0 {4,[S,D,T,B]}
2 * C u1 r0 {3,D}
@@ -2522,7 +2522,7 @@
entry(
index = 189,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C",
- group =
+ group =
"""
1 * S u1
2 * S u1
@@ -2533,7 +2533,7 @@
entry(
index = 190,
label = "Root_N-1R->H_N-1CNOS->N_N-1COS->O_N-1CS->C_Ext-1S-R",
- group =
+ group =
"""
1 * S u1 r0 {3,[S,D,T,B]}
2 * S u1 r0
@@ -2740,12 +2740,12 @@
forbidden(
label = "Cl",
- group =
+ group =
"""
1 * Cl u1
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
@@ -2753,7 +2753,7 @@
forbidden(
label = "O4",
- group =
+ group =
"""
1 O u1 {2,S}
2 * O u0 {1,S} {3,S}
@@ -2761,9 +2761,24 @@
4 O u1 {3,S}
""",
shortDesc = u"""""",
- longDesc =
+ longDesc =
u"""
""",
)
+forbidden(
+ label = "carbonaterecomb",
+ group =
+"""
+1 * C u1 {2,S} {3,S} {4,S}
+2 O u0 {1,S}
+3 O u0 {1,S}
+4 O u0 {1,S}
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+
+""",
+)
diff --git a/input/kinetics/families/Retroene/groups.py b/input/kinetics/families/Retroene/groups.py
index 955c22489e..ae5f406d42 100644
--- a/input/kinetics/families/Retroene/groups.py
+++ b/input/kinetics/families/Retroene/groups.py
@@ -32,22 +32,22 @@
label = "Root",
group =
"""
-1 *3 R!H u0 {2,S} {3,[S,D]}
-2 *4 R!H u0 {1,S} {4,[S,D]}
-3 *2 R!H u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 R!H u0 {2,[S,D]} {6,S}
-5 *1 R!H u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
+1 *3 R!H u0 {2,S} {3,[S,D]}
+2 *4 R!H u0 {1,S} {4,[S,D]}
+3 *2 R!H u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 R!H u0 {2,[S,D]} {6,S}
+5 *1 R!H u0 {3,[D,T,B]}
+6 *6 [H,Li] u0 {4,S}
""",
kinetics = None,
)
entry(
index = 1,
- label = "Root_1R!H->C",
+ label = "Root_4R!H->C",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]}
+1 *3 R!H u0 {2,S} {3,[S,D]}
2 *4 R!H u0 {1,S} {4,[S,D]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
4 *5 C u0 {2,[S,D]} {6,S}
@@ -59,10 +59,10 @@
entry(
index = 2,
- label = "Root_1R!H->C_2R!H->C",
+ label = "Root_4R!H->C_1R!H->O",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]}
+1 *3 O u0 {2,S} {3,[S,D]}
2 *4 C u0 {1,S} {4,[S,D]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
4 *5 C u0 {2,[S,D]} {6,S}
@@ -74,449 +74,464 @@
entry(
index = 3,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
4 *5 C u0 {2,[S,D]} {6,S}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 R!H ux {1,[S,D,T,B,Q]}
+7 R!H ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 4,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 {1,[S,D]} {5,D}
-4 *5 C u0 {2,S} {6,S}
-5 *1 O u0 {3,D}
-6 *6 H u0 {4,S}
-7 N u0 {1,S}
+1 *3 O u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+3 *2 C u0 {1,S} {5,[D,T,B]}
+4 *5 C u0 {2,S} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 R!H ux {2,[S,D,T,B,Q]}
+8 R!H ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 5,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 {1,[S,D]} {5,D}
-4 *5 C u0 {2,S} {6,S} {8,S}
-5 *1 O u0 {3,D}
-6 *6 H u0 {4,S}
-7 N u0 {1,S}
-8 R!H u0 {4,S}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+3 *2 C u0 {1,S} {5,[D,T,B]}
+4 *5 C u0 r0 {2,S} {6,S} {9,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 r0 {4,S}
+7 R!H ux {2,[S,D,T,B,Q]}
+8 R!H ux {2,[S,D,T,B,Q]}
+9 R!H ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 6,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 r0 {1,[S,D]} {5,D}
-4 *5 C u0 {2,S} {6,S} {8,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 {4,S}
-7 N u0 r0 {1,S}
-8 C u0 r0 {4,S}
+1 *3 O u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+3 *2 C u0 {1,S} {5,D} {9,S}
+4 *5 C u0 {2,S} {6,S}
+5 *1 O u0 {3,D}
+6 *6 H u0 {4,S}
+7 R!H ux {2,[S,D,T,B,Q]}
+8 R!H ux {2,[S,D,T,B,Q]}
+9 C u0 {3,S}
""",
kinetics = None,
)
entry(
index = 7,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 r0 {1,[S,D]} {5,D}
-4 *5 C u0 {2,S} {6,S} {8,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 {4,S}
-7 N u0 r0 {1,S}
-8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {4,S}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+3 *2 C u0 r0 {1,S} {5,D} {9,S}
+4 *5 C u0 r0 {2,S} {6,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 R!H ux {2,[S,D,T,B,Q]}
+8 R!H ux {2,[S,D,T,B,Q]}
+9 C u0 r0 {3,S} {10,[S,D,T,B,Q]}
+10 R!H ux {9,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 8,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O",
group =
"""
-1 *3 C u0 {2,S} {3,S} {7,S}
-2 *4 C u0 {1,S} {4,S} {8,S}
-3 *2 C u0 {1,S} {5,D}
-4 *5 C u0 {2,S} {6,S}
-5 *1 O u0 {3,D}
-6 *6 H u0 {4,S}
-7 N u0 {1,S}
-8 R!H u0 {2,S}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 O ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 9,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S} {7,S}
-2 *4 C u0 r0 {1,S} {4,S} {8,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 N u0 r0 {1,S}
-8 C u0 r0 {2,S}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 10,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S} {7,S}
-2 *4 C u0 r0 {1,S} {4,S} {8,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 N u0 r0 {1,S}
-8 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {2,S}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+8 C ux {7,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 11,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]}
+1 *3 O u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S} {7,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S} {9,S}
+5 *1 O u0 {3,D}
+6 *6 H u0 {4,S}
+7 C u0 {2,S} {8,[S,D,T,B,Q]}
+8 C ux {7,[S,D,T,B,Q]}
+9 C u0 {4,S}
""",
kinetics = None,
)
entry(
index = 12,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing",
group =
"""
-1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,S} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]}
-8 R!H ux {4,[S,D,T,B,Q]}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S} {7,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S} {9,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 C u0 r1 {2,S} {8,[S,D,T,B,Q]}
+8 C ux {7,[S,D,T,B,Q]}
+9 C u0 {4,S}
""",
kinetics = None,
)
entry(
index = 13,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing",
group =
"""
-1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,S} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 C ux {1,[S,D,T,B,Q]}
-8 R!H ux {4,[S,D,T,B,Q]}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S} {7,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S} {9,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 C u0 r0 {2,S} {8,[S,D,T,B,Q]}
+8 C ux {7,[S,D,T,B,Q]}
+9 C u0 {4,S}
""",
kinetics = None,
)
entry(
index = 14,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]}
-2 *4 C u0 r0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,S} {5,[D,T,B]}
-4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 r0 {4,S}
-7 C ux {1,[S,D,T,B,Q]}
-8 N ux {4,[S,D,T,B,Q]}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
+9 R!H ux {8,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 15,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]}
-2 *4 C u0 r0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,S} {5,[D,T,B]}
-4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 r0 {4,S}
-7 C ux {1,[S,D,T,B,Q]}
-8 C ux {4,[S,D,T,B,Q]}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S} {7,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 C u0 {2,S} {8,[S,D,T,B,Q]}
+8 C u0 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,[S,D,T,B,Q]}
+9 R!H ux {8,[S,D,T,B,Q]}
+10 R!H ux {8,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 16,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H",
group =
"""
-1 *3 C u0 {2,S} {3,S} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,S} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 O ux {1,[S,D,T,B,Q]}
-8 R!H ux {4,[S,D,T,B,Q]}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+8 C ux {7,[S,D,T,B,Q]} {9,D}
+9 C ux {8,D}
""",
kinetics = None,
)
entry(
index = 17,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]}
-2 *4 C u0 r0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,S} {5,[D,T,B]}
-4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 r0 {4,S}
-7 O ux {1,[S,D,T,B,Q]}
-8 N ux {4,[S,D,T,B,Q]}
+1 *3 O u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S} {7,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S}
+5 *1 O u0 {3,D}
+6 *6 H u0 {4,S}
+7 C u0 {2,S} {8,[S,D,T,B,Q]}
+8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]}
+9 C u0 {8,[S,B]}
""",
kinetics = None,
)
entry(
index = 18,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]}
-2 *4 C u0 r0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,S} {5,[D,T,B]}
-4 *5 C u0 r0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S} {7,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S}
+5 *1 O u0 r0 {3,D}
6 *6 H u0 r0 {4,S}
-7 O ux {1,[S,D,T,B,Q]}
-8 C ux {4,[S,D,T,B,Q]}
+7 C u0 r1 {2,S} {8,[S,D,T,B,Q]}
+8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]}
+9 C u0 {8,[S,B]}
""",
kinetics = None,
)
entry(
index = 19,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]}
-8 R!H ux {2,[S,D,T,B,Q]}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S} {7,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 C u0 r0 {2,S} {8,[S,D,T,B,Q]}
+8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]}
+9 C u0 {8,[S,B]}
""",
kinetics = None,
)
entry(
index = 20,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]}
-8 C ux {2,[S,D,T,B,Q]}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux {2,[S,D,T,B,Q]}
+8 C ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 21,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 C ux {1,[S,D,T,B,Q]}
-8 C ux {2,[S,D,T,B,Q]}
+7 C ux {2,[S,D,T,B,Q]}
+8 C ux {4,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
+9 C u0 {8,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 22,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 O ux {1,[S,D,T,B,Q]}
-8 C ux {2,[S,D,T,B,Q]}
+7 C ux r0 {2,[S,D,T,B,Q]}
+8 C ux {4,[S,D,T,B,Q]} {9,S}
+9 C u0 r0 {8,S}
""",
kinetics = None,
)
entry(
index = 23,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 [Si,S,P,C,F,I,Br,Cl,O] ux {1,[S,D,T,B,Q]}
-8 O ux {2,[S,D,T,B,Q]}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux r0 {2,[S,D,T,B,Q]}
+8 C ux {4,[S,D,T,B,Q]} {9,[B,D,T,Q]}
+9 C u0 r0 {8,[B,D,T,Q]}
""",
kinetics = None,
)
entry(
index = 24,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C",
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 C ux {1,[S,D,T,B,Q]}
-8 O ux {2,[S,D,T,B,Q]}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]} {8,[S,D,T,B,Q]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux r0 {2,[S,D,T,B,Q]}
+8 R!H ux {3,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 25,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C",
+ label = "Root_4R!H->C_1R!H->O_3R!H-inRing",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
+1 *3 O u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S}
+3 *2 C u0 r1 {1,S} {5,B}
+4 *5 C u0 {2,S} {6,S}
+5 *1 C u0 {3,B}
6 *6 H u0 {4,S}
-7 O ux {1,[S,D,T,B,Q]}
-8 O ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 26,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C",
+ label = "Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 C ux {1,[S,D,T,B,Q]}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S}
+3 *2 C u0 r1 {1,S} {5,B}
+4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]}
+5 *1 C u0 r1 {3,B}
+6 *6 H u0 r0 {4,S}
+7 R!H ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 27,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 O ux {1,[S,D,T,B,Q]}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 R!H u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
""",
kinetics = None,
)
entry(
index = 28,
- label = "Root_1R!H->C_2R!H->C_5R!H->C",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 C u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 R!H ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 29,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C",
group =
"""
-1 *3 C u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 {1,S} {5,D}
-4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]}
-5 *1 C u0 {3,D}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
7 C ux {4,[S,D,T,B,Q]}
""",
@@ -525,246 +540,251 @@
entry(
index = 30,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing",
group =
"""
-1 *3 C u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 {1,S} {5,D}
-4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]}
-5 *1 C u0 {3,D}
-6 *6 H u0 {4,S}
-7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-8 R!H u0 {7,[S,D,T,B,Q]}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 C ux r1 {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 31,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing",
group =
"""
-1 *3 C u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 {1,S} {5,D}
-4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]}
-5 *1 C u0 {3,D}
-6 *6 H u0 {4,S}
-7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-8 R!H u0 {7,[S,D,T,B,Q]} {9,S}
-9 R!H ux {8,S}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux r0 {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 32,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R",
group =
"""
-1 *3 C u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 {1,S} {5,D}
-4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]}
-5 *1 C u0 {3,D}
-6 *6 H u0 {4,S}
-7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D}
-8 O u0 {7,[S,D,T,B,Q]} {9,S}
-9 C ux {8,S}
-10 O u0 {7,D}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+8 R!H ux {7,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 33,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]}
-5 *1 C u0 r0 {3,D} {11,[S,D,T,B,Q]}
-6 *6 H u0 r0 {4,S}
-7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D}
-8 O u0 r0 {7,[S,D,T,B,Q]} {9,S}
-9 C ux {8,S}
-10 O u0 r0 {7,D}
-11 R!H ux {5,[S,D,T,B,Q]}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 C ux r0 {4,[S,D,T,B,Q]} {8,S}
+8 C u0 r0 {7,S}
+9 R!H ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 34,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]}
+1 *3 O u0 {2,S} {3,[S,D]}
2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 C u0 {3,[D,T,B]} {7,[S,D,T,B,Q]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 R!H ux {5,[S,D,T,B,Q]}
+7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
+8 R!H ux {7,[S,D,T,B,Q]}
+9 R!H ux {7,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 35,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
+9 R!H ux {8,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 36,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,S}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 R!H u0 {2,S}
+7 C ux r0 {4,[S,D,T,B,Q]}
+8 R!H ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 37,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,S}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {7,S}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 C u0 r0 {2,S}
+7 O u0 {4,S}
""",
kinetics = None,
)
entry(
index = 38,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,S}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {2,S}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {7,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 O u0 {4,S} {8,S}
+8 C u0 r0 {7,S} {9,[S,D,T,B,Q]}
+9 R!H ux {8,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 39,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R",
group =
"""
-1 *3 C u0 {2,S} {3,S}
+1 *3 O u0 {2,S} {3,S}
2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 {1,S} {5,D}
-4 *5 C u0 {2,S} {6,S} {7,S}
+3 *2 C u0 r0 {1,S} {5,D} {7,S}
+4 *5 C u0 {2,S} {6,S}
5 *1 O u0 {3,D}
6 *6 H u0 {4,S}
-7 R!H u0 {4,S}
+7 R!H u0 {3,S}
""",
kinetics = None,
)
entry(
index = 40,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S} {7,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 C u0 r0 {4,S}
+1 *3 O u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D} {7,S}
+4 *5 C u0 {2,S} {6,S}
+5 *1 O u0 {3,D}
+6 *6 H u0 {4,S}
+7 C u0 {3,S}
""",
kinetics = None,
)
entry(
index = 41,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S} {7,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {4,S}
+1 *3 O u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D} {7,S}
+4 *5 C u0 {2,S} {6,S}
+5 *1 O u0 {3,D}
+6 *6 H u0 {4,S}
+7 C u0 {3,S} {8,S}
+8 C u0 {7,S}
""",
kinetics = None,
)
entry(
index = 42,
- label = "Root_1R!H->C_N-2R!H->C",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]}
-2 *4 [S,N,O] u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 C u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D} {7,S}
+4 *5 C u0 r0 {2,S} {6,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 C u0 r0 {3,S} {8,S}
+8 C u0 r0 {7,S} {9,[S,D,T,B,Q]}
+9 R!H ux {8,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 43,
- label = "Root_1R!H->C_N-2R!H->C_Ext-1C-R",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S} {7,[S,D,T,B,Q]}
-2 *4 [S,N,O] u0 r0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,S} {5,[D,T,B]}
-4 *5 C u0 r0 {2,[S,D]} {6,S}
-5 *1 C u0 {3,[D,T,B]}
-6 *6 H u0 r0 {4,S}
-7 R!H ux {1,[S,D,T,B,Q]}
+1 *3 O u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D} {7,S}
+4 *5 C u0 r0 {2,S} {6,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {3,S}
""",
kinetics = None,
)
entry(
index = 44,
- label = "Root_1R!H->C_N-2R!H->C_2NOS->S",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O",
group =
"""
-1 *3 C u0 {2,S} {3,[S,D]}
-2 *4 S u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 C u0 {3,[D,T,B]}
+5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
""",
kinetics = None,
@@ -772,855 +792,803 @@
entry(
index = 45,
- label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S",
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O",
group =
"""
-1 *3 C u0 {2,S} {3,S}
-2 *4 [N,O] u0 {1,S} {4,S}
-3 *2 C u0 {1,S} {5,D}
-4 *5 C u0 {2,S} {6,S}
-5 *1 C u0 {3,D}
-6 *6 H u0 {4,S}
-""",
- kinetics = None,
-)
+1 *3 O u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 C u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+""",
+ kinetics = None,
+)
entry(
index = 46,
- label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N",
+ label = "Root_4R!H->C_N-1R!H->O",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S}
-2 *4 N u0 r0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S}
-5 *1 C u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
+1 *3 C u0 {2,S} {3,[S,D]}
+2 *4 R!H u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 R!H u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
""",
kinetics = None,
)
entry(
index = 47,
- label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C",
group =
"""
-1 *3 C u0 r0 {2,S} {3,S}
-2 *4 O u0 r0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S}
-5 *1 C u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
+1 *3 C u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 R!H u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
""",
kinetics = None,
)
entry(
index = 48,
- label = "Root_N-1R!H->C",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R",
group =
"""
-1 *3 [Si,S,N,P,F,I,Br,Cl,O] u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 R!H u0 {2,[S,D]} {6,S}
-5 *1 R!H u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 R!H ux {1,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 49,
- label = "Root_N-1R!H->C_Ext-2R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N",
group =
"""
-1 *3 [Si,S,N,P,F,I,Br,Cl,O] u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 R!H u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 R!H ux {2,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,S} {7,S}
+2 *4 C u0 {1,S} {4,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S}
+5 *1 O u0 {3,D}
+6 *6 H u0 {4,S}
+7 N u0 {1,S}
""",
kinetics = None,
)
entry(
index = 50,
- label = "Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R",
group =
"""
-1 *3 N u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 R!H u0 r0 {2,S} {6,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 R!H u0 {2,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,S} {7,S}
+2 *4 C u0 {1,S} {4,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S} {8,S}
+5 *1 O u0 {3,D}
+6 *6 H u0 {4,S}
+7 N u0 {1,S}
+8 R!H u0 {4,S}
""",
kinetics = None,
)
entry(
index = 51,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 R!H ux {2,[S,D,T,B,Q]}
+1 *3 C u0 r0 {2,S} {3,S} {7,S}
+2 *4 C u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S} {8,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 N u0 r0 {1,S}
+8 C u0 r0 {4,S}
""",
kinetics = None,
)
entry(
index = 52,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C",
group =
"""
-1 *3 O u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-3 *2 C u0 {1,S} {5,D}
-4 *5 C u0 {2,S} {6,S}
-5 *1 O u0 {3,D}
-6 *6 H u0 {4,S}
-7 R!H ux {2,[S,D,T,B,Q]}
-8 R!H ux {2,[S,D,T,B,Q]}
+1 *3 C u0 r0 {2,S} {3,S} {7,S}
+2 *4 C u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S} {8,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 N u0 r0 {1,S}
+8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {4,S}
""",
kinetics = None,
)
entry(
index = 53,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R",
group =
"""
-1 *3 O u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S} {9,[S,D,T,B,Q]}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 R!H ux {2,[S,D,T,B,Q]}
-8 R!H ux {2,[S,D,T,B,Q]}
-9 R!H ux {4,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,S} {7,S}
+2 *4 C u0 {1,S} {4,S} {8,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S}
+5 *1 O u0 {3,D}
+6 *6 H u0 {4,S}
+7 N u0 {1,S}
+8 R!H u0 {2,S}
""",
kinetics = None,
)
entry(
index = 54,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C",
group =
"""
-1 *3 O u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-3 *2 C u0 {1,S} {5,D} {9,S}
-4 *5 C u0 {2,S} {6,S}
-5 *1 O u0 {3,D}
-6 *6 H u0 {4,S}
-7 R!H ux {2,[S,D,T,B,Q]}
-8 R!H ux {2,[S,D,T,B,Q]}
-9 C u0 {3,S}
+1 *3 C u0 r0 {2,S} {3,S} {7,S}
+2 *4 C u0 r0 {1,S} {4,S} {8,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 N u0 r0 {1,S}
+8 C u0 r0 {2,S}
""",
kinetics = None,
)
entry(
index = 55,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C",
group =
"""
-1 *3 O u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-3 *2 C u0 r0 {1,S} {5,D} {9,S}
-4 *5 C u0 r0 {2,S} {6,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 R!H ux {2,[S,D,T,B,Q]}
-8 R!H ux {2,[S,D,T,B,Q]}
-9 C u0 r0 {3,S} {10,[S,D,T,B,Q]}
-10 R!H ux {9,[S,D,T,B,Q]}
+1 *3 C u0 r0 {2,S} {3,S} {7,S}
+2 *4 C u0 r0 {1,S} {4,S} {8,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 N u0 r0 {1,S}
+8 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {2,S}
""",
kinetics = None,
)
entry(
index = 56,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 C ux {2,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 57,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-8 C ux {7,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]}
+8 R!H ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 58,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O",
group =
"""
-1 *3 O u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S} {7,S}
-3 *2 C u0 {1,S} {5,D}
-4 *5 C u0 {2,S} {6,S} {9,S}
-5 *1 O u0 {3,D}
-6 *6 H u0 {4,S}
-7 C u0 {2,S} {8,[S,D,T,B,Q]}
-8 C ux {7,[S,D,T,B,Q]}
-9 C u0 {4,S}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 O ux {1,[S,D,T,B,Q]}
+8 R!H ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 59,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N",
group =
"""
-1 *3 O u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S} {7,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S} {9,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 C u0 r1 {2,S} {8,[S,D,T,B,Q]}
-8 C ux {7,[S,D,T,B,Q]}
-9 C u0 {4,S}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 O ux {1,[S,D,T,B,Q]}
+8 N ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 60,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N",
group =
"""
-1 *3 O u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S} {7,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S} {9,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 C u0 r0 {2,S} {8,[S,D,T,B,Q]}
-8 C ux {7,[S,D,T,B,Q]}
-9 C u0 {4,S}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 O ux {1,[S,D,T,B,Q]}
+8 C ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 61,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
-9 R!H ux {8,[S,D,T,B,Q]}
+7 C ux {1,[S,D,T,B,Q]}
+8 R!H ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 62,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N",
group =
"""
-1 *3 O u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S} {7,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 C u0 {2,S} {8,[S,D,T,B,Q]}
-8 C u0 {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]} {10,[S,D,T,B,Q]}
-9 R!H ux {8,[S,D,T,B,Q]}
-10 R!H ux {8,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 C ux {1,[S,D,T,B,Q]}
+8 N ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 63,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
+4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 C ux {2,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-8 C ux {7,[S,D,T,B,Q]} {9,D}
-9 C ux {8,D}
+7 C ux {1,[S,D,T,B,Q]}
+8 C ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 64,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R",
group =
"""
-1 *3 O u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S} {7,S}
-3 *2 C u0 {1,S} {5,D}
-4 *5 C u0 {2,S} {6,S}
-5 *1 O u0 {3,D}
-6 *6 H u0 {4,S}
-7 C u0 {2,S} {8,[S,D,T,B,Q]}
-8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]}
-9 C u0 {8,[S,B]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]}
+8 R!H ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 65,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C",
group =
"""
-1 *3 O u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S} {7,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 C u0 r1 {2,S} {8,[S,D,T,B,Q]}
-8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]}
-9 C u0 {8,[S,B]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]}
+8 C ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 66,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O",
group =
"""
-1 *3 O u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S} {7,S}
-3 *2 C u0 r0 {1,S} {5,D}
-4 *5 C u0 r0 {2,S} {6,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 C u0 r0 {2,S} {8,[S,D,T,B,Q]}
-8 C u0 {7,[S,D,T,B,Q]} {9,[S,B]}
-9 C u0 {8,[S,B]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 O ux {1,[S,D,T,B,Q]}
+8 C ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 67,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
+4 *5 C u0 {2,[S,D]} {6,S}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 C ux {2,[S,D,T,B,Q]}
-8 C ux {4,[S,D,T,B,Q]}
+7 C ux {1,[S,D,T,B,Q]}
+8 C ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 68,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 C ux {2,[S,D,T,B,Q]}
-8 C ux {4,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
-9 C u0 {8,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 [I,P,Br,Cl,C,Si,S,F,Li,O] ux {1,[S,D,T,B,Q]}
+8 O ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 69,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
+4 *5 C u0 {2,[S,D]} {6,S}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 C ux r0 {2,[S,D,T,B,Q]}
-8 C ux {4,[S,D,T,B,Q]} {9,S}
-9 C u0 r0 {8,S}
+7 O ux {1,[S,D,T,B,Q]}
+8 O ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 70,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]} {8,[S,D,T,B,Q]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {8,[S,D,T,B,Q]}
+4 *5 C u0 {2,[S,D]} {6,S}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 C ux r0 {2,[S,D,T,B,Q]}
-8 C ux {4,[S,D,T,B,Q]} {9,[B,D,T,Q]}
-9 C u0 r0 {8,[B,D,T,Q]}
+7 C ux {1,[S,D,T,B,Q]}
+8 O ux {2,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 71,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]} {8,[S,D,T,B,Q]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 C ux r0 {2,[S,D,T,B,Q]}
-8 R!H ux {3,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 O ux {1,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 72,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]} {7,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 C u0 {1,S} {4,[S,D]}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
4 *5 C u0 {2,[S,D]} {6,S}
5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 O ux {2,[S,D,T,B,Q]}
+7 C ux {1,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 73,
- label = "Root_N-1R!H->C_1BrClFINOPSSi->N",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O",
group =
"""
-1 *3 N u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
-4 *5 R!H u0 {2,[S,D]} {6,S}
-5 *1 R!H u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
+1 *3 C u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
""",
kinetics = None,
)
entry(
index = 74,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
+1 *3 C u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,S}
3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 R!H u0 {3,[D,T,B]}
+5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
+7 R!H u0 {2,S}
""",
kinetics = None,
)
entry(
index = 75,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r1 {1,[S,D]} {5,B}
+1 *3 C u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,S}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 C u0 {3,B}
+5 *1 O u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
+7 C u0 r0 {2,S}
""",
kinetics = None,
)
entry(
index = 76,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r1 {1,[S,D]} {5,B}
-4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
-5 *1 C u0 r1 {3,B}
-6 *6 H u0 {4,S}
-7 R!H ux {4,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]}
+2 *4 C u0 {1,S} {4,[S,D]} {7,S}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 O u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {2,S}
""",
kinetics = None,
)
entry(
index = 77,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 R!H u0 {3,[D,T,B]}
+1 *3 C u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S} {7,S}
+5 *1 O u0 {3,D}
6 *6 H u0 {4,S}
+7 R!H u0 {4,S}
""",
kinetics = None,
)
entry(
index = 78,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 R!H ux {4,[S,D,T,B,Q]}
+1 *3 C u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S} {7,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 C u0 r0 {4,S}
""",
kinetics = None,
)
entry(
index = 79,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 C ux {4,[S,D,T,B,Q]}
+1 *3 C u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S} {7,S}
+5 *1 O u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
+7 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {4,S}
""",
kinetics = None,
)
entry(
index = 80,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
+1 *3 C u0 {2,S} {3,[S,D]}
2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,D}
-4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
-5 *1 O u0 r0 {3,D}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 C u0 {3,[D,T,B]}
6 *6 H u0 {4,S}
-7 C ux r1 {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 81,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
+1 *3 C u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]}
+5 *1 C u0 {3,D}
6 *6 H u0 {4,S}
-7 C ux r0 {4,[S,D,T,B,Q]}
+7 C ux {4,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 82,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
+1 *3 C u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]}
+5 *1 C u0 {3,D}
6 *6 H u0 {4,S}
-7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-8 R!H ux {7,[S,D,T,B,Q]}
+7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+8 R!H u0 {7,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 83,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,D}
-4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
-5 *1 O u0 r0 {3,D}
+1 *3 C u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]}
+5 *1 C u0 {3,D}
6 *6 H u0 {4,S}
-7 C ux r0 {4,[S,D,T,B,Q]} {8,S}
-8 C u0 r0 {7,S}
-9 R!H ux {4,[S,D,T,B,Q]}
+7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
+8 R!H u0 {7,[S,D,T,B,Q]} {9,S}
+9 R!H ux {8,S}
""",
kinetics = None,
)
entry(
index = 84,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
-8 R!H ux {7,[S,D,T,B,Q]}
-9 R!H ux {7,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,S}
+2 *4 C u0 {1,S} {4,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S} {7,[S,D,T,B,Q]}
+5 *1 C u0 {3,D}
+6 *6 H u0 {4,S}
+7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D}
+8 O u0 {7,[S,D,T,B,Q]} {9,S}
+9 C ux {8,S}
+10 O u0 {7,D}
""",
kinetics = None,
)
entry(
index = 85,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 C ux r0 {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-8 C ux {7,[S,D,T,B,Q]} {9,[S,D,T,B,Q]}
-9 R!H ux {8,[S,D,T,B,Q]}
+1 *3 C u0 r0 {2,S} {3,S}
+2 *4 C u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S} {7,[S,D,T,B,Q]}
+5 *1 C u0 r0 {3,D} {11,[S,D,T,B,Q]}
+6 *6 H u0 r0 {4,S}
+7 C ux {4,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} {10,D}
+8 O u0 r0 {7,[S,D,T,B,Q]} {9,S}
+9 C ux {8,S}
+10 O u0 r0 {7,D}
+11 R!H ux {5,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 86,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
+1 *3 C u0 {2,S} {3,[S,D]}
2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]}
-5 *1 O u0 {3,[D,T,B]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 C u0 {3,[D,T,B]} {7,[S,D,T,B,Q]}
6 *6 H u0 {4,S}
-7 C ux r0 {4,[S,D,T,B,Q]}
-8 R!H ux {4,[S,D,T,B,Q]}
+7 R!H ux {5,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 87,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C",
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C",
group =
"""
-1 *3 O u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,[D,T,B]}
-4 *5 C u0 {2,S} {6,S} {7,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-7 O u0 {4,S}
+1 *3 C u0 {2,S} {3,[S,D]}
+2 *4 [O,N,S] u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 C u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
""",
kinetics = None,
)
entry(
index = 88,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R",
group =
"""
-1 *3 O u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,[D,T,B]}
-4 *5 C u0 r0 {2,S} {6,S} {7,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 r0 {4,S}
-7 O u0 {4,S} {8,S}
-8 C u0 r0 {7,S} {9,[S,D,T,B,Q]}
-9 R!H ux {8,[S,D,T,B,Q]}
+1 *3 C u0 {2,S} {3,[S,D]} {7,[S,D,T,B,Q]}
+2 *4 [O,N,S] u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 C u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
+7 R!H ux {1,[S,D,T,B,Q]}
""",
kinetics = None,
)
entry(
index = 89,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S",
group =
"""
-1 *3 O u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,D} {7,S}
-4 *5 C u0 {2,S} {6,S}
-5 *1 O u0 {3,D}
-6 *6 H u0 {4,S}
-7 R!H u0 {3,S}
+1 *3 C u0 {2,S} {3,[S,D]}
+2 *4 S u0 {1,S} {4,[S,D]}
+3 *2 C u0 {1,[S,D]} {5,[D,T,B]}
+4 *5 C u0 {2,[S,D]} {6,S}
+5 *1 C u0 {3,[D,T,B]}
+6 *6 H u0 {4,S}
""",
kinetics = None,
)
entry(
index = 90,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C",
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S",
group =
"""
-1 *3 O u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,D} {7,S}
-4 *5 C u0 {2,S} {6,S}
-5 *1 O u0 {3,D}
-6 *6 H u0 {4,S}
-7 C u0 {3,S}
+1 *3 C u0 {2,S} {3,S}
+2 *4 [O,N] u0 {1,S} {4,S}
+3 *2 C u0 {1,S} {5,D}
+4 *5 C u0 {2,S} {6,S}
+5 *1 C u0 {3,D}
+6 *6 H u0 {4,S}
""",
kinetics = None,
)
entry(
index = 91,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R",
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O",
group =
"""
-1 *3 O u0 {2,S} {3,S}
-2 *4 C u0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,D} {7,S}
-4 *5 C u0 {2,S} {6,S}
-5 *1 O u0 {3,D}
-6 *6 H u0 {4,S}
-7 C u0 {3,S} {8,S}
-8 C u0 {7,S}
+1 *3 C u0 r0 {2,S} {3,S}
+2 *4 O u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S}
+5 *1 C u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
""",
kinetics = None,
)
entry(
index = 92,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R",
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O",
group =
"""
-1 *3 O u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,D} {7,S}
-4 *5 C u0 r0 {2,S} {6,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 C u0 r0 {3,S} {8,S}
-8 C u0 r0 {7,S} {9,[S,D,T,B,Q]}
-9 R!H ux {8,[S,D,T,B,Q]}
+1 *3 C u0 r0 {2,S} {3,S}
+2 *4 N u0 r0 {1,S} {4,S}
+3 *2 C u0 r0 {1,S} {5,D}
+4 *5 C u0 r0 {2,S} {6,S}
+5 *1 C u0 r0 {3,D}
+6 *6 H u0 r0 {4,S}
""",
kinetics = None,
)
entry(
index = 93,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C",
- group =
-"""
-1 *3 O u0 r0 {2,S} {3,S}
-2 *4 C u0 r0 {1,S} {4,S}
-3 *2 C u0 r0 {1,S} {5,D} {7,S}
-4 *5 C u0 r0 {2,S} {6,S}
-5 *1 O u0 r0 {3,D}
-6 *6 H u0 r0 {4,S}
-7 [Si,S,N,P,F,I,Br,Cl,O] u0 r0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 94,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C",
- group =
-"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 C u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 95,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C",
+ label = "Root_N-4R!H->C",
group =
"""
-1 *3 O u0 {2,S} {3,[S,D]}
-2 *4 C u0 {1,S} {4,[S,D]}
-3 *2 C u0 r0 {1,[S,D]} {5,[D,T,B]}
-4 *5 C u0 {2,[S,D]} {6,S}
-5 *1 O u0 {3,[D,T,B]}
-6 *6 H u0 {4,S}
+1 *3 R!H u0 r0 {2,S} {3,S}
+2 *4 R!H u0 r0 {1,S} {4,S}
+3 *2 C u0 {1,S} {5,[D,T,B]}
+4 *5 [I,P,Br,Cl,N,Si,S,F,Li,O] u0 r0 {2,S} {6,S}
+5 *1 R!H u0 {3,[D,T,B]}
+6 *6 [H,Li] u0 r0 {4,S}
""",
kinetics = None,
)
@@ -1628,101 +1596,99 @@
tree(
"""
L1: Root
- L2: Root_1R!H->C
- L3: Root_1R!H->C_2R!H->C
- L4: Root_1R!H->C_2R!H->C_Ext-1C-R
- L5: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N
- L6: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R
- L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C
- L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C
- L6: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R
- L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C
- L7: Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C
- L5: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N
- L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R
- L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C
- L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N
- L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N
- L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C
- L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N
- L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N
- L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R
- L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C
- L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C
- L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C
- L7: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C
- L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C
- L8: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C
- L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C
- L6: Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C
- L4: Root_1R!H->C_2R!H->C_5R!H->C
- L5: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R
- L6: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R
- L7: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R
- L8: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R
- L9: Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R
- L5: Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R
- L4: Root_1R!H->C_2R!H->C_N-5R!H->C
- L5: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R
- L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C
- L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C
- L5: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R
- L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C
- L6: Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C
- L3: Root_1R!H->C_N-2R!H->C
- L4: Root_1R!H->C_N-2R!H->C_Ext-1C-R
- L4: Root_1R!H->C_N-2R!H->C_2NOS->S
- L4: Root_1R!H->C_N-2R!H->C_N-2NOS->S
- L5: Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N
- L5: Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N
- L2: Root_N-1R!H->C
- L3: Root_N-1R!H->C_Ext-2R!H-R
- L4: Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N
- L4: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N
- L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R
- L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R
- L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R
- L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R
- L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C
- L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R
- L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R
- L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing
- L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing
- L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R
- L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R
- L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H
- L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H
- L9: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing
- L9: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing
- L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R
- L7: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R
- L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H
- L8: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H
- L6: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R
- L5: Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C
- L3: Root_N-1R!H->C_1BrClFINOPSSi->N
- L3: Root_N-1R!H->C_N-1BrClFINOPSSi->N
- L4: Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing
- L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R
- L4: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing
- L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R
- L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C
- L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing
- L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing
- L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R
- L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R
- L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R
- L9: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R
- L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R
- L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C
- L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R
- L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R
- L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C
- L7: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R
- L8: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R
- L6: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C
- L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C
- L5: Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C
+ L2: Root_4R!H->C
+ L3: Root_4R!H->C_1R!H->O
+ L4: Root_4R!H->C_1R!H->O_Ext-2R!H-R
+ L5: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R
+ L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R
+ L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R
+ L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R
+ L5: Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O
+ L5: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O
+ L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R
+ L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R
+ L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing
+ L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing
+ L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R
+ L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R
+ L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H
+ L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H
+ L9: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing
+ L9: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing
+ L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R
+ L7: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R
+ L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H
+ L8: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H
+ L6: Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R
+ L4: Root_4R!H->C_1R!H->O_3R!H-inRing
+ L5: Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R
+ L4: Root_4R!H->C_1R!H->O_N-3R!H-inRing
+ L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R
+ L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C
+ L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing
+ L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing
+ L8: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R
+ L9: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R
+ L9: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R
+ L9: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R
+ L8: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R
+ L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C
+ L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R
+ L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R
+ L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C
+ L7: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R
+ L8: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R
+ L6: Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C
+ L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O
+ L5: Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O
+ L3: Root_4R!H->C_N-1R!H->O
+ L4: Root_4R!H->C_N-1R!H->O_2R!H->C
+ L5: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R
+ L6: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R
+ L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C
+ L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R
+ L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C
+ L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C
+ L6: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R
+ L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O
+ L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N
+ L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N
+ L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O
+ L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N
+ L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R
+ L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C
+ L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O
+ L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O
+ L8: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C
+ L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O
+ L9: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O
+ L5: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O
+ L6: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C
+ L6: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C
+ L5: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O
+ L6: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R
+ L7: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R
+ L8: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R
+ L9: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R
+ L10: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R
+ L6: Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R
+ L4: Root_4R!H->C_N-1R!H->O_N-2R!H->C
+ L5: Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R
+ L5: Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S
+ L5: Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S
+ L6: Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O
+ L6: Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O
+ L2: Root_N-4R!H->C
"""
)
diff --git a/input/kinetics/families/Retroene/rules.py b/input/kinetics/families/Retroene/rules.py
index c47c5bf7cc..13920c9889 100644
--- a/input/kinetics/families/Retroene/rules.py
+++ b/input/kinetics/families/Retroene/rules.py
@@ -9,1439 +9,1409 @@
entry(
index = 1,
label = "Root",
- kinetics = ArrheniusBM(A=(3.10012e+10,'s^-1'), n=0.352209, w0=(1.11205e+06,'J/mol'), E0=(162219,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0315482980354495, var=11.3165183829301, Tref=1000.0, N=67, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 67 training reactions at node Root
- Total Standard Deviation in ln(k): 6.823202550259767"""),
+ kinetics = ArrheniusBM(A=(1.69762e+27,'s^-1'), n=-4.4977, w0=(1.11211e+06,'J/mol'), E0=(176669,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.14486523882846947, var=132.63092240559882, Tref=1000.0, N=66, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 66 training reactions at node Root
+ Total Standard Deviation in ln(k): 23.451614637409254"""),
rank = 11,
- shortDesc = """BM rule fitted to 67 training reactions at node Root
-Total Standard Deviation in ln(k): 6.823202550259767""",
+ shortDesc = """BM rule fitted to 66 training reactions at node Root
+Total Standard Deviation in ln(k): 23.451614637409254""",
longDesc =
"""
-BM rule fitted to 67 training reactions at node Root
-Total Standard Deviation in ln(k): 6.823202550259767
+BM rule fitted to 66 training reactions at node Root
+Total Standard Deviation in ln(k): 23.451614637409254
""",
)
entry(
index = 2,
- label = "Root_1R!H->C",
- kinetics = ArrheniusBM(A=(7.08414e+11,'s^-1'), n=-0.0384258, w0=(1.04926e+06,'J/mol'), E0=(173468,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0885800887239561, var=2.933633025269101, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 31 training reactions at node Root_1R!H->C
- Total Standard Deviation in ln(k): 3.65624353954917"""),
+ label = "Root_4R!H->C",
+ kinetics = ArrheniusBM(A=(2.60995e+12,'s^-1'), n=-0.232363, w0=(1.11255e+06,'J/mol'), E0=(171058,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08178908396205459, var=5.664309242707326, Tref=1000.0, N=65, data_mean=0.0, correlation='Root_4R!H->C',), comment="""BM rule fitted to 65 training reactions at node Root_4R!H->C
+ Total Standard Deviation in ln(k): 4.976731471406514"""),
rank = 11,
- shortDesc = """BM rule fitted to 31 training reactions at node Root_1R!H->C
-Total Standard Deviation in ln(k): 3.65624353954917""",
+ shortDesc = """BM rule fitted to 65 training reactions at node Root_4R!H->C
+Total Standard Deviation in ln(k): 4.976731471406514""",
longDesc =
"""
-BM rule fitted to 31 training reactions at node Root_1R!H->C
-Total Standard Deviation in ln(k): 3.65624353954917
+BM rule fitted to 65 training reactions at node Root_4R!H->C
+Total Standard Deviation in ln(k): 4.976731471406514
""",
)
entry(
index = 3,
- label = "Root_N-1R!H->C",
- kinetics = ArrheniusBM(A=(2.51696e+11,'s^-1'), n=0.0936269, w0=(1.16612e+06,'J/mol'), E0=(153183,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.03495653711814081, var=24.398290288554755, Tref=1000.0, N=36, data_mean=0.0, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 36 training reactions at node Root_N-1R!H->C
- Total Standard Deviation in ln(k): 9.990144333888548"""),
+ label = "Root_N-4R!H->C",
+ kinetics = ArrheniusBM(A=(2.46545e+14,'s^-1'), n=0.20628, w0=(1.0836e+06,'J/mol'), E0=(30025.7,'J/mol'), Tmin=(300,'K'), Tmax=(3000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-4R!H->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 36 training reactions at node Root_N-1R!H->C
-Total Standard Deviation in ln(k): 9.990144333888548""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_N-4R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 36 training reactions at node Root_N-1R!H->C
-Total Standard Deviation in ln(k): 9.990144333888548
+BM rule fitted to 1 training reactions at node Root_N-4R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 4,
- label = "Root_1R!H->C_2R!H->C",
- kinetics = ArrheniusBM(A=(5.60991e+11,'s^-1'), n=-0.0273666, w0=(1.0543e+06,'J/mol'), E0=(171027,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.08769201295031893, var=2.499675655451367, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C',), comment="""BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C
- Total Standard Deviation in ln(k): 3.3898905398944907"""),
+ label = "Root_4R!H->C_1R!H->O",
+ kinetics = ArrheniusBM(A=(9.88064e+10,'s^-1'), n=0.145534, w0=(1.17025e+06,'J/mol'), E0=(162131,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08910027457046228, var=12.875945198171234, Tref=1000.0, N=34, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O',), comment="""BM rule fitted to 34 training reactions at node Root_4R!H->C_1R!H->O
+ Total Standard Deviation in ln(k): 7.417474409373551"""),
rank = 11,
- shortDesc = """BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C
-Total Standard Deviation in ln(k): 3.3898905398944907""",
+ shortDesc = """BM rule fitted to 34 training reactions at node Root_4R!H->C_1R!H->O
+Total Standard Deviation in ln(k): 7.417474409373551""",
longDesc =
"""
-BM rule fitted to 27 training reactions at node Root_1R!H->C_2R!H->C
-Total Standard Deviation in ln(k): 3.3898905398944907
+BM rule fitted to 34 training reactions at node Root_4R!H->C_1R!H->O
+Total Standard Deviation in ln(k): 7.417474409373551
""",
)
entry(
index = 5,
- label = "Root_1R!H->C_N-2R!H->C",
- kinetics = ArrheniusBM(A=(2.0937e+10,'s^-1'), n=0.830793, w0=(1.01525e+06,'J/mol'), E0=(222264,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.600131383473395, var=38.10179994091674, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C
- Total Standard Deviation in ln(k): 21.42011538066948"""),
+ label = "Root_4R!H->C_N-1R!H->O",
+ kinetics = ArrheniusBM(A=(1.75937e+14,'s^-1'), n=-0.752182, w0=(1.04926e+06,'J/mol'), E0=(177823,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09940869752124652, var=3.0101612294936864, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O',), comment="""BM rule fitted to 31 training reactions at node Root_4R!H->C_N-1R!H->O
+ Total Standard Deviation in ln(k): 3.72794911351602"""),
rank = 11,
- shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C
-Total Standard Deviation in ln(k): 21.42011538066948""",
+ shortDesc = """BM rule fitted to 31 training reactions at node Root_4R!H->C_N-1R!H->O
+Total Standard Deviation in ln(k): 3.72794911351602""",
longDesc =
"""
-BM rule fitted to 4 training reactions at node Root_1R!H->C_N-2R!H->C
-Total Standard Deviation in ln(k): 21.42011538066948
+BM rule fitted to 31 training reactions at node Root_4R!H->C_N-1R!H->O
+Total Standard Deviation in ln(k): 3.72794911351602
""",
)
entry(
index = 6,
- label = "Root_N-1R!H->C_Ext-2R!H-R",
- kinetics = ArrheniusBM(A=(4.59138e+06,'s^-1'), n=1.59388, w0=(1.17869e+06,'J/mol'), E0=(147231,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.21962150556401386, var=2.9313754415001467, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R',), comment="""BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R
- Total Standard Deviation in ln(k): 3.984171878119655"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R",
+ kinetics = ArrheniusBM(A=(1.39379e+10,'s^-1'), n=0.636141, w0=(1.183e+06,'J/mol'), E0=(153232,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.08208416277232389, var=3.1024985670630194, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R',), comment="""BM rule fitted to 17 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R
+ Total Standard Deviation in ln(k): 3.7373641153678494"""),
rank = 11,
- shortDesc = """BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R
-Total Standard Deviation in ln(k): 3.984171878119655""",
+ shortDesc = """BM rule fitted to 17 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R
+Total Standard Deviation in ln(k): 3.7373641153678494""",
longDesc =
"""
-BM rule fitted to 18 training reactions at node Root_N-1R!H->C_Ext-2R!H-R
-Total Standard Deviation in ln(k): 3.984171878119655
+BM rule fitted to 17 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R
+Total Standard Deviation in ln(k): 3.7373641153678494
""",
)
entry(
index = 7,
- label = "Root_N-1R!H->C_1BrClFINOPSSi->N",
- kinetics = ArrheniusBM(A=(9.54463e+09,'s^-1'), n=0.829688, w0=(1.0865e+06,'J/mol'), E0=(100226,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_1BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_1R!H->O_3R!H-inRing",
+ kinetics = ArrheniusBM(A=(7.51733e+12,'s^-1'), n=-0.801522, w0=(1.0245e+06,'J/mol'), E0=(143090,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.010065863716581231, var=81.8360764684643, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing
+ Total Standard Deviation in ln(k): 18.160785079462567"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing
+Total Standard Deviation in ln(k): 18.160785079462567""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_1BrClFINOPSSi->N
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing
+Total Standard Deviation in ln(k): 18.160785079462567
""",
)
entry(
index = 8,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N",
- kinetics = ArrheniusBM(A=(6.16445e+10,'s^-1'), n=0.126877, w0=(1.1575e+06,'J/mol'), E0=(162948,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10956172353909022, var=13.764781872707946, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N
- Total Standard Deviation in ln(k): 7.71303207558061"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing",
+ kinetics = ArrheniusBM(A=(3.80526e+09,'s^-1'), n=0.557473, w0=(1.17523e+06,'J/mol'), E0=(167509,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06985395151529518, var=15.195398944716686, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing',), comment="""BM rule fitted to 15 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing
+ Total Standard Deviation in ln(k): 7.99022561771435"""),
rank = 11,
- shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N
-Total Standard Deviation in ln(k): 7.71303207558061""",
+ shortDesc = """BM rule fitted to 15 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing
+Total Standard Deviation in ln(k): 7.99022561771435""",
longDesc =
"""
-BM rule fitted to 17 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N
-Total Standard Deviation in ln(k): 7.71303207558061
+BM rule fitted to 15 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing
+Total Standard Deviation in ln(k): 7.99022561771435
""",
)
entry(
index = 9,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R",
- kinetics = ArrheniusBM(A=(1.50265e+10,'s^-1'), n=0.582016, w0=(1.0845e+06,'J/mol'), E0=(171532,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07578885385627057, var=2.175429915116852, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R
- Total Standard Deviation in ln(k): 3.147275918033949"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C",
+ kinetics = ArrheniusBM(A=(1.13654e+14,'s^-1'), n=-0.713755, w0=(1.0543e+06,'J/mol'), E0=(175246,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09769887345958214, var=2.5615805550933186, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C',), comment="""BM rule fitted to 27 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C
+ Total Standard Deviation in ln(k): 3.454040713171818"""),
rank = 11,
- shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R
-Total Standard Deviation in ln(k): 3.147275918033949""",
+ shortDesc = """BM rule fitted to 27 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C
+Total Standard Deviation in ln(k): 3.454040713171818""",
longDesc =
"""
-BM rule fitted to 15 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R
-Total Standard Deviation in ln(k): 3.147275918033949
+BM rule fitted to 27 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C
+Total Standard Deviation in ln(k): 3.454040713171818
""",
)
entry(
index = 10,
- label = "Root_1R!H->C_2R!H->C_5R!H->C",
- kinetics = ArrheniusBM(A=(2.14192e+15,'s^-1'), n=-1.36604, w0=(968000,'J/mol'), E0=(168571,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07722342872883733, var=3.2717649671082105, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C
- Total Standard Deviation in ln(k): 3.820197694621681"""),
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C",
+ kinetics = ArrheniusBM(A=(4.66324e+09,'s^-1'), n=1.0266, w0=(1.01525e+06,'J/mol'), E0=(221067,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.6261064540329477, var=38.372409117272156, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C
+ Total Standard Deviation in ln(k): 21.529245342658523"""),
rank = 11,
- shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C
-Total Standard Deviation in ln(k): 3.820197694621681""",
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C
+Total Standard Deviation in ln(k): 21.529245342658523""",
longDesc =
"""
-BM rule fitted to 7 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C
-Total Standard Deviation in ln(k): 3.820197694621681
+BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C
+Total Standard Deviation in ln(k): 21.529245342658523
""",
)
entry(
index = 11,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C",
- kinetics = ArrheniusBM(A=(5.31421e+08,'s^-1'), n=0.798496, w0=(1.0845e+06,'J/mol'), E0=(166008,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06646347756542345, var=3.684389843138008, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C
- Total Standard Deviation in ln(k): 4.015035432311303"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R",
+ kinetics = ArrheniusBM(A=(7.3023e+08,'s^-1'), n=0.995367, w0=(1.183e+06,'J/mol'), E0=(138104,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9718999545224009, var=2.144363497198564, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R
+ Total Standard Deviation in ln(k): 5.37762263812869"""),
rank = 11,
- shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C
-Total Standard Deviation in ln(k): 4.015035432311303""",
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R
+Total Standard Deviation in ln(k): 5.37762263812869""",
longDesc =
"""
-BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C
-Total Standard Deviation in ln(k): 4.015035432311303
+BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R
+Total Standard Deviation in ln(k): 5.37762263812869
""",
)
entry(
index = 12,
- label = "Root_1R!H->C_N-2R!H->C_Ext-1C-R",
- kinetics = ArrheniusBM(A=(2.8e+12,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(218338,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_Ext-1C-R
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O",
+ kinetics = ArrheniusBM(A=(6.63512e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(94204,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_Ext-1C-R
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_Ext-1C-R
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_7R!H->O
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 13,
- label = "Root_1R!H->C_N-2R!H->C_2NOS->S",
- kinetics = ArrheniusBM(A=(5.6608e+10,'s^-1'), n=0, w0=(953500,'J/mol'), E0=(119669,'J/mol'), Tmin=(588,'K'), Tmax=(691,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_2NOS->S',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_2NOS->S
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O",
+ kinetics = ArrheniusBM(A=(6.01187e+09,'s^-1'), n=0.754214, w0=(1.183e+06,'J/mol'), E0=(159151,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09510808833121338, var=0.3875877265781486, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O',), comment="""BM rule fitted to 12 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O
+ Total Standard Deviation in ln(k): 1.4870438207877734"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_2NOS->S
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 12 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O
+Total Standard Deviation in ln(k): 1.4870438207877734""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_2NOS->S
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 12 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O
+Total Standard Deviation in ln(k): 1.4870438207877734
""",
)
entry(
index = 14,
- label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S",
- kinetics = ArrheniusBM(A=(1.18273e+11,'s^-1'), n=-0.16585, w0=(1.0205e+06,'J/mol'), E0=(160293,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.001642907944431047, var=4.049121298193099, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S
- Total Standard Deviation in ln(k): 4.03814174042697"""),
+ label = "Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(550000,'s^-1'), n=0.9, w0=(1.0245e+06,'J/mol'), E0=(131295,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S
-Total Standard Deviation in ln(k): 4.03814174042697""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S
-Total Standard Deviation in ln(k): 4.03814174042697
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_3R!H-inRing_Ext-4C-R
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 15,
- label = "Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N",
- kinetics = ArrheniusBM(A=(1.93151e+06,'s^-1'), n=1.81611, w0=(1.1055e+06,'J/mol'), E0=(159124,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(8.70358e+06,'s^-1'), n=1.58277, w0=(1.183e+06,'J/mol'), E0=(173228,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03155295581004311, var=0.24981443779741802, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R',), comment="""BM rule fitted to 9 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R
+ Total Standard Deviation in ln(k): 1.0812742500274948"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 9 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R
+Total Standard Deviation in ln(k): 1.0812742500274948""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_1BrClFINOPSSi->N
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 9 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R
+Total Standard Deviation in ln(k): 1.0812742500274948
""",
)
entry(
index = 16,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N",
- kinetics = ArrheniusBM(A=(3.62979e+09,'s^-1'), n=0.813364, w0=(1.183e+06,'J/mol'), E0=(152248,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07834185115310821, var=3.1028790984589047, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N',), comment="""BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N
- Total Standard Deviation in ln(k): 3.728177867462698"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R",
+ kinetics = ArrheniusBM(A=(3.70672e+11,'s^-1'), n=-0.237439, w0=(1.183e+06,'J/mol'), E0=(161695,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004913256994020603, var=47.85043960098877, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R
+ Total Standard Deviation in ln(k): 13.879901731532712"""),
rank = 11,
- shortDesc = """BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N
-Total Standard Deviation in ln(k): 3.728177867462698""",
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R
+Total Standard Deviation in ln(k): 13.879901731532712""",
longDesc =
"""
-BM rule fitted to 17 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N
-Total Standard Deviation in ln(k): 3.728177867462698
+BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R
+Total Standard Deviation in ln(k): 13.879901731532712
""",
)
entry(
index = 17,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing",
- kinetics = ArrheniusBM(A=(1.93725e+10,'s^-1'), n=-0.00164902, w0=(1.0245e+06,'J/mol'), E0=(139223,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.010065863716581231, var=81.8360764684643, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing
- Total Standard Deviation in ln(k): 18.160785079462567"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O",
+ kinetics = ArrheniusBM(A=(3.96667e+10,'s^-1'), n=0.59, w0=(1.183e+06,'J/mol'), E0=(179850,'J/mol'), Tmin=(500,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing
-Total Standard Deviation in ln(k): 18.160785079462567""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing
-Total Standard Deviation in ln(k): 18.160785079462567
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_5R!H->O
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 18,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing",
- kinetics = ArrheniusBM(A=(5.0377e+09,'s^-1'), n=0.503998, w0=(1.17523e+06,'J/mol'), E0=(165380,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.07023301752382041, var=14.693850144505003, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing
- Total Standard Deviation in ln(k): 7.861127261438902"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O",
+ kinetics = ArrheniusBM(A=(3.33333e+07,'s^-1'), n=1.2, w0=(1.0665e+06,'J/mol'), E0=(177017,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing
-Total Standard Deviation in ln(k): 7.861127261438902""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 15 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing
-Total Standard Deviation in ln(k): 7.861127261438902
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_N-5R!H->O
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 19,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N",
- kinetics = ArrheniusBM(A=(1.06632e+07,'s^-1'), n=1.54494, w0=(1.0845e+06,'J/mol'), E0=(175232,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.03160873187820852, var=1.3512789532393483, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N
- Total Standard Deviation in ln(k): 2.409813687361464"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R",
+ kinetics = ArrheniusBM(A=(4.46401e+12,'s^-1'), n=-0.158593, w0=(1.0845e+06,'J/mol'), E0=(176009,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09120822726898409, var=2.288308081150335, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 15 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R
+ Total Standard Deviation in ln(k): 3.2617601570296633"""),
rank = 11,
- shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N
-Total Standard Deviation in ln(k): 2.409813687361464""",
+ shortDesc = """BM rule fitted to 15 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R
+Total Standard Deviation in ln(k): 3.2617601570296633""",
longDesc =
"""
-BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N
-Total Standard Deviation in ln(k): 2.409813687361464
+BM rule fitted to 15 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R
+Total Standard Deviation in ln(k): 3.2617601570296633
""",
)
entry(
index = 20,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N",
- kinetics = ArrheniusBM(A=(2.11272e+10,'s^-1'), n=0.508892, w0=(1.0845e+06,'J/mol'), E0=(165988,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05946298457203635, var=2.1502413853175404, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N
- Total Standard Deviation in ln(k): 3.0890881384700166"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O",
+ kinetics = ArrheniusBM(A=(3.94505e+09,'s^-1'), n=0.601596, w0=(1.0845e+06,'J/mol'), E0=(169425,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07591793873856303, var=4.052420941329839, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O
+ Total Standard Deviation in ln(k): 4.226405752097705"""),
rank = 11,
- shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N
-Total Standard Deviation in ln(k): 3.0890881384700166""",
+ shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O
+Total Standard Deviation in ln(k): 4.226405752097705""",
longDesc =
"""
-BM rule fitted to 10 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N
-Total Standard Deviation in ln(k): 3.0890881384700166
+BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O
+Total Standard Deviation in ln(k): 4.226405752097705
""",
)
entry(
index = 21,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(4.48935e+16,'s^-1'), n=-1.81548, w0=(968000,'J/mol'), E0=(163551,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10791093733813462, var=3.878221135229738, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R
- Total Standard Deviation in ln(k): 4.21909782627248"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O",
+ kinetics = ArrheniusBM(A=(1.32284e+18,'s^-1'), n=-2.21337, w0=(968000,'J/mol'), E0=(173278,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.09274224034300145, var=3.2786817472081715, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O',), comment="""BM rule fitted to 7 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O
+ Total Standard Deviation in ln(k): 3.8630206695740643"""),
rank = 11,
- shortDesc = """BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R
-Total Standard Deviation in ln(k): 4.21909782627248""",
+ shortDesc = """BM rule fitted to 7 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O
+Total Standard Deviation in ln(k): 3.8630206695740643""",
longDesc =
"""
-BM rule fitted to 5 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R
-Total Standard Deviation in ln(k): 4.21909782627248
+BM rule fitted to 7 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O
+Total Standard Deviation in ln(k): 3.8630206695740643
""",
)
entry(
index = 22,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R",
- kinetics = ArrheniusBM(A=(3.23333e+11,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(182946,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R",
+ kinetics = ArrheniusBM(A=(2.8e+12,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(218338,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-5C-R
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_Ext-1C-R
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 23,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R",
- kinetics = ArrheniusBM(A=(7.01606e+09,'s^-1'), n=0.528417, w0=(1.0845e+06,'J/mol'), E0=(162089,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0004170773678849364, var=7.571252332200875, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R
- Total Standard Deviation in ln(k): 5.517258674761662"""),
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S",
+ kinetics = ArrheniusBM(A=(5.6608e+10,'s^-1'), n=0, w0=(953500,'J/mol'), E0=(119669,'J/mol'), Tmin=(588,'K'), Tmax=(691,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R
-Total Standard Deviation in ln(k): 5.517258674761662""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R
-Total Standard Deviation in ln(k): 5.517258674761662
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_2NOS->S
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 24,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(3.72448e+06,'s^-1'), n=1.38418, w0=(1.0845e+06,'J/mol'), E0=(169437,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.023226627232403933, var=4.996815442657889, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R
- Total Standard Deviation in ln(k): 4.539654493299976"""),
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S",
+ kinetics = ArrheniusBM(A=(3.11827e+11,'s^-1'), n=-0.293682, w0=(1.0205e+06,'J/mol'), E0=(160991,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.001642907944431047, var=4.049121298193099, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S
+ Total Standard Deviation in ln(k): 4.03814174042697"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R
-Total Standard Deviation in ln(k): 4.539654493299976""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S
+Total Standard Deviation in ln(k): 4.03814174042697""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R
-Total Standard Deviation in ln(k): 4.539654493299976
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S
+Total Standard Deviation in ln(k): 4.03814174042697
""",
)
entry(
index = 25,
- label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N",
- kinetics = ArrheniusBM(A=(7.8141e+10,'s^-1'), n=0, w0=(974500,'J/mol'), E0=(160561,'J/mol'), Tmin=(602,'K'), Tmax=(694,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(4.45626e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(142579,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_2NO->N
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-4C-R
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 26,
- label = "Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N",
- kinetics = ArrheniusBM(A=(4.1009e+10,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(167048,'J/mol'), Tmin=(725,'K'), Tmax=(810,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R",
+ kinetics = ArrheniusBM(A=(7.82163e+08,'s^-1'), n=0.989298, w0=(1.183e+06,'J/mol'), E0=(138899,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9397855924827363, var=2.0052075611816607, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R
+ Total Standard Deviation in ln(k): 5.200082488575585"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R
+Total Standard Deviation in ln(k): 5.200082488575585""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_N-2R!H->C_N-2NOS->S_N-2NO->N
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R
+Total Standard Deviation in ln(k): 5.200082488575585
""",
)
entry(
index = 27,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R",
- kinetics = ArrheniusBM(A=(5.585e+08,'s^-1'), n=1.03057, w0=(1.183e+06,'J/mol'), E0=(137902,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9849605138850569, var=2.175969446453559, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R
- Total Standard Deviation in ln(k): 5.431993466301682"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R",
+ kinetics = ArrheniusBM(A=(8.60672e+08,'s^-1'), n=0.975858, w0=(1.183e+06,'J/mol'), E0=(154165,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8106532067876975, var=2.4765646750760326, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R',), comment="""BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R
+ Total Standard Deviation in ln(k): 5.191689703536848"""),
rank = 11,
- shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R
-Total Standard Deviation in ln(k): 5.431993466301682""",
+ shortDesc = """BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R
+Total Standard Deviation in ln(k): 5.191689703536848""",
longDesc =
"""
-BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R
-Total Standard Deviation in ln(k): 5.431993466301682
+BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R
+Total Standard Deviation in ln(k): 5.191689703536848
""",
)
entry(
index = 28,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C",
- kinetics = ArrheniusBM(A=(2.72971e+09,'s^-1'), n=0.858007, w0=(1.183e+06,'J/mol'), E0=(158565,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.09327428286217945, var=0.3885302816570969, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C
- Total Standard Deviation in ln(k): 1.4839529178212068"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(2.09881e+10,'s^-1'), n=0.632458, w0=(1.183e+06,'J/mol'), E0=(164532,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1408693790180404, var=0.053707762569230044, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R
+ Total Standard Deviation in ln(k): 0.8185392202824676"""),
rank = 11,
- shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C
-Total Standard Deviation in ln(k): 1.4839529178212068""",
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R
+Total Standard Deviation in ln(k): 0.8185392202824676""",
longDesc =
"""
-BM rule fitted to 12 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C
-Total Standard Deviation in ln(k): 1.4839529178212068
+BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R
+Total Standard Deviation in ln(k): 0.8185392202824676
""",
)
entry(
index = 29,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C",
- kinetics = ArrheniusBM(A=(6.63512e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(94204,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R",
+ kinetics = ArrheniusBM(A=(1.32388e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(156130,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_N-7R!H->C
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-3R!H-R
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 30,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(550000,'s^-1'), n=0.9, w0=(1.0245e+06,'J/mol'), E0=(131295,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C",
+ kinetics = ArrheniusBM(A=(4.72908e+06,'s^-1'), n=1.66491, w0=(1.183e+06,'J/mol'), E0=(172562,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.062098384893677284, var=0.15842678504256216, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C
+ Total Standard Deviation in ln(k): 0.9539680358266616"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C
+Total Standard Deviation in ln(k): 0.9539680358266616""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_3R!H-inRing_Ext-4R!H-R
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 7 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C
+Total Standard Deviation in ln(k): 0.9539680358266616
""",
)
entry(
index = 31,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(4.97792e+06,'s^-1'), n=1.65745, w0=(1.183e+06,'J/mol'), E0=(173053,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.015698585890881855, var=0.33104774169034074, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R
- Total Standard Deviation in ln(k): 1.192903060789605"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C",
+ kinetics = ArrheniusBM(A=(4.24828e+14,'s^-1'), n=-0.820293, w0=(1.183e+06,'J/mol'), E0=(193063,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0018304600500318844, var=4.827869185588401, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C
+ Total Standard Deviation in ln(k): 4.4094857873895865"""),
rank = 11,
- shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R
-Total Standard Deviation in ln(k): 1.192903060789605""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C
+Total Standard Deviation in ln(k): 4.4094857873895865""",
longDesc =
"""
-BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R
-Total Standard Deviation in ln(k): 1.192903060789605
+BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C
+Total Standard Deviation in ln(k): 4.4094857873895865
""",
)
entry(
index = 32,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R",
- kinetics = ArrheniusBM(A=(2.86778e+11,'s^-1'), n=-0.20998, w0=(1.183e+06,'J/mol'), E0=(161018,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.007000260714869858, var=47.42592109938536, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R
- Total Standard Deviation in ln(k): 13.82349346766583"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C",
+ kinetics = ArrheniusBM(A=(6.72259e+12,'s^-1'), n=-0.0948649, w0=(1.183e+06,'J/mol'), E0=(172576,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005388821963453984, var=0.5959934247797803, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C
+ Total Standard Deviation in ln(k): 1.5612074705444146"""),
rank = 11,
- shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R
-Total Standard Deviation in ln(k): 13.82349346766583""",
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C
+Total Standard Deviation in ln(k): 1.5612074705444146""",
longDesc =
"""
-BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R
-Total Standard Deviation in ln(k): 13.82349346766583
+BM rule fitted to 3 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C
+Total Standard Deviation in ln(k): 1.5612074705444146
""",
)
entry(
index = 33,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C",
- kinetics = ArrheniusBM(A=(3.33333e+07,'s^-1'), n=1.2, w0=(1.0665e+06,'J/mol'), E0=(165825,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C",
+ kinetics = ArrheniusBM(A=(58002.5,'s^-1'), n=0.286, w0=(1.183e+06,'J/mol'), E0=(125561,'J/mol'), Tmin=(500,'K'), Tmax=(1300,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_5R!H->C
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 34,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C",
- kinetics = ArrheniusBM(A=(3.96667e+10,'s^-1'), n=0.59, w0=(1.183e+06,'J/mol'), E0=(179850,'J/mol'), Tmin=(500,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N",
+ kinetics = ArrheniusBM(A=(1.03406e+08,'s^-1'), n=1.25673, w0=(1.0845e+06,'J/mol'), E0=(177221,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03936086616282145, var=1.4404858450236613, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N
+ Total Standard Deviation in ln(k): 2.5049845366985655"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N
+Total Standard Deviation in ln(k): 2.5049845366985655""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_N-5R!H->C
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N
+Total Standard Deviation in ln(k): 2.5049845366985655
""",
)
entry(
index = 35,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(7.17483e+06,'s^-1'), n=1.66626, w0=(1.0845e+06,'J/mol'), E0=(184882,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.014692611028300074, var=6.989117524371048, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R
- Total Standard Deviation in ln(k): 5.336822036500276"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N",
+ kinetics = ArrheniusBM(A=(1.18527e+12,'s^-1'), n=-0.0115864, w0=(1.0845e+06,'J/mol'), E0=(169271,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0704975947618844, var=2.3195327210082453, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N',), comment="""BM rule fitted to 10 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N
+ Total Standard Deviation in ln(k): 3.230343606944405"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R
-Total Standard Deviation in ln(k): 5.336822036500276""",
+ shortDesc = """BM rule fitted to 10 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N
+Total Standard Deviation in ln(k): 3.230343606944405""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R
-Total Standard Deviation in ln(k): 5.336822036500276
+BM rule fitted to 10 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N
+Total Standard Deviation in ln(k): 3.230343606944405
""",
)
entry(
index = 36,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R",
- kinetics = ArrheniusBM(A=(8.9437e+07,'s^-1'), n=1.20317, w0=(1.0845e+06,'J/mol'), E0=(168361,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.289085629588869e-05, var=0.0032978926118627083, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R
- Total Standard Deviation in ln(k): 0.11523425074443258"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R",
+ kinetics = ArrheniusBM(A=(4.16228e+08,'s^-1'), n=0.988266, w0=(1.0845e+06,'J/mol'), E0=(162518,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0025626047091315556, var=9.251604624994211, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R
+ Total Standard Deviation in ln(k): 6.104131234895419"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R
-Total Standard Deviation in ln(k): 0.11523425074443258""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R
+Total Standard Deviation in ln(k): 6.104131234895419""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R
-Total Standard Deviation in ln(k): 0.11523425074443258
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R
+Total Standard Deviation in ln(k): 6.104131234895419
""",
)
entry(
index = 37,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(4.26489e+09,'s^-1'), n=0.721231, w0=(1.0845e+06,'J/mol'), E0=(173168,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.05463853673654339, var=3.498019671653633, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R
- Total Standard Deviation in ln(k): 3.8867374747822776"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(7.24523e+06,'s^-1'), n=1.35008, w0=(1.0845e+06,'J/mol'), E0=(171424,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.024461205742499107, var=5.078314475822991, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R
+ Total Standard Deviation in ln(k): 4.579154043078822"""),
rank = 11,
- shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R
-Total Standard Deviation in ln(k): 3.8867374747822776""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R
+Total Standard Deviation in ln(k): 4.579154043078822""",
longDesc =
"""
-BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R
-Total Standard Deviation in ln(k): 3.8867374747822776
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R
+Total Standard Deviation in ln(k): 4.579154043078822
""",
)
entry(
index = 38,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R",
- kinetics = ArrheniusBM(A=(1.63884e+10,'s^-1'), n=0.553788, w0=(1.0845e+06,'J/mol'), E0=(159149,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0054573965212036946, var=1.5050092139275335, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R
- Total Standard Deviation in ln(k): 2.4730973283903155"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(4.54601e+20,'s^-1'), n=-3.0326, w0=(968000,'J/mol'), E0=(170265,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12749591170885038, var=3.8667020133400993, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R',), comment="""BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R
+ Total Standard Deviation in ln(k): 4.262438806876281"""),
rank = 11,
- shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R
-Total Standard Deviation in ln(k): 2.4730973283903155""",
+ shortDesc = """BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R
+Total Standard Deviation in ln(k): 4.262438806876281""",
longDesc =
"""
-BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R
-Total Standard Deviation in ln(k): 2.4730973283903155
+BM rule fitted to 5 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R
+Total Standard Deviation in ln(k): 4.262438806876281
""",
)
entry(
index = 39,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C",
- kinetics = ArrheniusBM(A=(11.5839,'s^-1'), n=3.09547, w0=(1.0845e+06,'J/mol'), E0=(137668,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R",
+ kinetics = ArrheniusBM(A=(3.23333e+11,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(182946,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFIOPSSi->C
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-5C-R
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 40,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C",
- kinetics = ArrheniusBM(A=(1.2535e+06,'s^-1'), n=1.80968, w0=(1.0845e+06,'J/mol'), E0=(155867,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O",
+ kinetics = ArrheniusBM(A=(4.1009e+10,'s^-1'), n=0, w0=(1.0665e+06,'J/mol'), E0=(167048,'J/mol'), Tmin=(725,'K'), Tmax=(810,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFIOPSSi->C
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_2NO->O
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 41,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R",
- kinetics = ArrheniusBM(A=(1.47918e+17,'s^-1'), n=-2.02819, w0=(968000,'J/mol'), E0=(156988,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.11215013592975923, var=3.0170948703094664, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R
- Total Standard Deviation in ln(k): 3.763966312410604"""),
+ label = "Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O",
+ kinetics = ArrheniusBM(A=(7.8141e+10,'s^-1'), n=0, w0=(974500,'J/mol'), E0=(160561,'J/mol'), Tmin=(602,'K'), Tmax=(694,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R
-Total Standard Deviation in ln(k): 3.763966312410604""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 4 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R
-Total Standard Deviation in ln(k): 3.763966312410604
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_N-2R!H->C_N-2NOS->S_N-2NO->O
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 42,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C",
- kinetics = ArrheniusBM(A=(21.2645,'s^-1'), n=2.97303, w0=(1.0845e+06,'J/mol'), E0=(146892,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R",
+ kinetics = ArrheniusBM(A=(1.39881e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(136330,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_7R!H->C
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 43,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C",
- kinetics = ArrheniusBM(A=(3.78363e+11,'s^-1'), n=0.169307, w0=(1.0845e+06,'J/mol'), E0=(166826,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(3.2598e+13,'s^-1'), n=-0.459377, w0=(1.183e+06,'J/mol'), E0=(156365,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0006121978434094917, var=0.04941026246110573, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R
+ Total Standard Deviation in ln(k): 0.44715910440908485"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R
+Total Standard Deviation in ln(k): 0.44715910440908485""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-2C-R_N-7R!H->C
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R
+Total Standard Deviation in ln(k): 0.44715910440908485
""",
)
entry(
index = 44,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C",
- kinetics = ArrheniusBM(A=(6.80655,'s^-1'), n=3.07798, w0=(1.0845e+06,'J/mol'), E0=(150022,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R",
+ kinetics = ArrheniusBM(A=(1.26986e+13,'s^-1'), n=-0.442687, w0=(1.183e+06,'J/mol'), E0=(141989,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0089736677479887, var=1.7601354926927055, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R
+ Total Standard Deviation in ln(k): 2.68223089749146"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R
+Total Standard Deviation in ln(k): 2.68223089749146""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_7R!H->C
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R
+Total Standard Deviation in ln(k): 2.68223089749146
""",
)
entry(
index = 45,
- label = "Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C",
- kinetics = ArrheniusBM(A=(2419.21,'s^-1'), n=2.3826, w0=(1.0845e+06,'J/mol'), E0=(172708,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R",
+ kinetics = ArrheniusBM(A=(2.4107e+13,'s^-1'), n=-0.432391, w0=(1.183e+06,'J/mol'), E0=(160784,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0010628098785811556, var=0.16224599752348345, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R
+ Total Standard Deviation in ln(k): 0.8101730807390738"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R
+Total Standard Deviation in ln(k): 0.8101730807390738""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_N-5R!H->C_Ext-4R!H-R_N-7R!H->C
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R
+Total Standard Deviation in ln(k): 0.8101730807390738
""",
)
entry(
index = 46,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(4.45626e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(142579,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing",
+ kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(165471,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-4R!H-R
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_7C-inRing
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 47,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R",
- kinetics = ArrheniusBM(A=(3.47446e+08,'s^-1'), n=1.09592, w0=(1.183e+06,'J/mol'), E0=(138292,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.9397855924827363, var=2.0052075611816607, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R
- Total Standard Deviation in ln(k): 5.200082488575585"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing",
+ kinetics = ArrheniusBM(A=(3.93467e+06,'s^-1'), n=1.69077, w0=(1.183e+06,'J/mol'), E0=(172691,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.047594001962377265, var=0.10410275187919844, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing',), comment="""BM rule fitted to 6 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing
+ Total Standard Deviation in ln(k): 0.7664098514942174"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R
-Total Standard Deviation in ln(k): 5.200082488575585""",
+ shortDesc = """BM rule fitted to 6 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing
+Total Standard Deviation in ln(k): 0.7664098514942174""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R
-Total Standard Deviation in ln(k): 5.200082488575585
+BM rule fitted to 6 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing
+Total Standard Deviation in ln(k): 0.7664098514942174
""",
)
entry(
index = 48,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R",
- kinetics = ArrheniusBM(A=(4.72256e+08,'s^-1'), n=1.05476, w0=(1.183e+06,'J/mol'), E0=(153718,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.8089351856699499, var=2.4771942159743126, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R
- Total Standard Deviation in ln(k): 5.187774025217704"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R",
+ kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(181493,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R
-Total Standard Deviation in ln(k): 5.187774025217704""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 7 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R
-Total Standard Deviation in ln(k): 5.187774025217704
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_N-7R!H->C_Ext-7BrClFILiNOPSSi-R_Ext-8R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 49,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(7.77656e+09,'s^-1'), n=0.762969, w0=(1.183e+06,'J/mol'), E0=(163796,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.1381107593472458, var=0.05384276569539632, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R
- Total Standard Deviation in ln(k): 0.8121915671689098"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R",
+ kinetics = ArrheniusBM(A=(6.26345e+11,'s^-1'), n=0.219787, w0=(1.183e+06,'J/mol'), E0=(170925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-8.8745213110839e-15, var=2.116729755416175, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R
+ Total Standard Deviation in ln(k): 2.9166861328622713"""),
rank = 11,
- shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R
-Total Standard Deviation in ln(k): 0.8121915671689098""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R
+Total Standard Deviation in ln(k): 2.9166861328622713""",
longDesc =
"""
-BM rule fitted to 3 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R
-Total Standard Deviation in ln(k): 0.8121915671689098
+BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R
+Total Standard Deviation in ln(k): 2.9166861328622713
""",
)
entry(
index = 50,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R",
- kinetics = ArrheniusBM(A=(1.32388e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(156130,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(8.30743e+07,'s^-1'), n=1.34294, w0=(1.0845e+06,'J/mol'), E0=(186642,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.014692611028300074, var=6.989117524371048, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R
+ Total Standard Deviation in ln(k): 5.336822036500276"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R
+Total Standard Deviation in ln(k): 5.336822036500276""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-3R!H-R
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R
+Total Standard Deviation in ln(k): 5.336822036500276
""",
)
entry(
index = 51,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C",
- kinetics = ArrheniusBM(A=(2.55471e+06,'s^-1'), n=1.74582, w0=(1.183e+06,'J/mol'), E0=(172104,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.06042635539233208, var=0.15875309730657372, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C
- Total Standard Deviation in ln(k): 0.9505882960246963"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R",
+ kinetics = ArrheniusBM(A=(5.08779e+07,'s^-1'), n=1.30493, w0=(1.0845e+06,'J/mol'), E0=(168720,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00044315246717545727, var=0.047018350676703256, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R
+ Total Standard Deviation in ln(k): 0.4358144939813908"""),
rank = 11,
- shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C
-Total Standard Deviation in ln(k): 0.9505882960246963""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R
+Total Standard Deviation in ln(k): 0.4358144939813908""",
longDesc =
"""
-BM rule fitted to 7 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C
-Total Standard Deviation in ln(k): 0.9505882960246963
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R
+Total Standard Deviation in ln(k): 0.4358144939813908
""",
)
entry(
index = 52,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C",
- kinetics = ArrheniusBM(A=(9.41708e+14,'s^-1'), n=-0.896351, w0=(1.183e+06,'J/mol'), E0=(201255,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-5.3172441301014085e-15, var=0.04558127893527205, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C
- Total Standard Deviation in ln(k): 0.4280063799185306"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(2.10319e+11,'s^-1'), n=0.204824, w0=(1.0845e+06,'J/mol'), E0=(175924,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.061353959294216984, var=3.4900972510040535, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R
+ Total Standard Deviation in ln(k): 3.899362049801037"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C
-Total Standard Deviation in ln(k): 0.4280063799185306""",
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R
+Total Standard Deviation in ln(k): 3.899362049801037""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C
-Total Standard Deviation in ln(k): 0.4280063799185306
+BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R
+Total Standard Deviation in ln(k): 3.899362049801037
""",
)
entry(
index = 53,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C",
- kinetics = ArrheniusBM(A=(1.7237e+13,'s^-1'), n=-0.218608, w0=(1.183e+06,'J/mol'), E0=(173278,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.008485639854909011, var=0.595884305542138, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C
- Total Standard Deviation in ln(k): 1.5688467338498606"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R",
+ kinetics = ArrheniusBM(A=(9.59965e+09,'s^-1'), n=0.653805, w0=(1.0845e+06,'J/mol'), E0=(159613,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006151462620514832, var=1.8383730646871563, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R
+ Total Standard Deviation in ln(k): 2.733608402853133"""),
rank = 11,
- shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C
-Total Standard Deviation in ln(k): 1.5688467338498606""",
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R
+Total Standard Deviation in ln(k): 2.733608402853133""",
longDesc =
"""
-BM rule fitted to 3 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C
-Total Standard Deviation in ln(k): 1.5688467338498606
+BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R
+Total Standard Deviation in ln(k): 2.733608402853133
""",
)
entry(
index = 54,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C",
- kinetics = ArrheniusBM(A=(58002.5,'s^-1'), n=0.286, w0=(1.183e+06,'J/mol'), E0=(125149,'J/mol'), Tmin=(500,'K'), Tmax=(1300,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O",
+ kinetics = ArrheniusBM(A=(1.2535e+06,'s^-1'), n=1.80968, w0=(1.0845e+06,'J/mol'), E0=(155867,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_N-7R!H->C
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 55,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C",
- kinetics = ArrheniusBM(A=(1708.21,'s^-1'), n=2.62955, w0=(1.0845e+06,'J/mol'), E0=(162976,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O",
+ kinetics = ArrheniusBM(A=(11.5839,'s^-1'), n=3.09547, w0=(1.0845e+06,'J/mol'), E0=(137668,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_8R!H->C
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_N-7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 56,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C",
- kinetics = ArrheniusBM(A=(85500.5,'s^-1'), n=2.19797, w0=(1.0845e+06,'J/mol'), E0=(186561,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C",
+ kinetics = ArrheniusBM(A=(21.2645,'s^-1'), n=2.97303, w0=(1.0845e+06,'J/mol'), E0=(145085,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-4R!H-R_N-8R!H->C
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 57,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C",
- kinetics = ArrheniusBM(A=(111514,'s^-1'), n=2.05353, w0=(1.0845e+06,'J/mol'), E0=(161295,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C",
+ kinetics = ArrheniusBM(A=(3.78363e+11,'s^-1'), n=0.169307, w0=(1.0845e+06,'J/mol'), E0=(163318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-2C-R_N-7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 58,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C",
- kinetics = ArrheniusBM(A=(6.3077e+06,'s^-1'), n=1.41637, w0=(1.0845e+06,'J/mol'), E0=(158519,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C",
+ kinetics = ArrheniusBM(A=(6.80655,'s^-1'), n=3.07798, w0=(1.0845e+06,'J/mol'), E0=(148263,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_7R!H->C
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 59,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C",
- kinetics = ArrheniusBM(A=(4.85194e+07,'s^-1'), n=1.12718, w0=(1.0845e+06,'J/mol'), E0=(163383,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.023199101818381307, var=14.082287951603485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C
- Total Standard Deviation in ln(k): 7.581333161482922"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C",
+ kinetics = ArrheniusBM(A=(2419.21,'s^-1'), n=2.3826, w0=(1.0845e+06,'J/mol'), E0=(171107,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 7.581333161482922""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 7.581333161482922
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_5R!H->O_Ext-4C-R_N-7R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 60,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C",
- kinetics = ArrheniusBM(A=(1.86934e+11,'s^-1'), n=0.401442, w0=(1.0845e+06,'J/mol'), E0=(182171,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.021492990850914453, var=5.303057773824753, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C
- Total Standard Deviation in ln(k): 4.670580394351897"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R",
+ kinetics = ArrheniusBM(A=(1.54049e+21,'s^-1'), n=-3.24953, w0=(968000,'J/mol'), E0=(163723,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.1297736116659072, var=2.9989072691974563, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R
+ Total Standard Deviation in ln(k): 3.797734921010004"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 4.670580394351897""",
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R
+Total Standard Deviation in ln(k): 3.797734921010004""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 4.670580394351897
+BM rule fitted to 4 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R
+Total Standard Deviation in ln(k): 3.797734921010004
""",
)
entry(
index = 61,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C",
- kinetics = ArrheniusBM(A=(1.37571e+07,'s^-1'), n=1.37128, w0=(1.0845e+06,'J/mol'), E0=(152318,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0072034781886713035, var=1.112822940211039, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C
- Total Standard Deviation in ln(k): 2.1329027100545948"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing",
+ kinetics = ArrheniusBM(A=(1.25594e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(155092,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C
-Total Standard Deviation in ln(k): 2.1329027100545948""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C
-Total Standard Deviation in ln(k): 2.1329027100545948
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_7C-inRing
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 62,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C",
- kinetics = ArrheniusBM(A=(1.35624e+13,'s^-1'), n=-0.218688, w0=(1.0845e+06,'J/mol'), E0=(165536,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.00045559036986736554, var=2.308582681294396, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C
- Total Standard Deviation in ln(k): 3.0471433462500226"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing",
+ kinetics = ArrheniusBM(A=(1.98582e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(160232,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C
-Total Standard Deviation in ln(k): 3.0471433462500226""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C
-Total Standard Deviation in ln(k): 3.0471433462500226
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-4C-R_N-7C-inRing
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 63,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R",
- kinetics = ArrheniusBM(A=(2.2474e+17,'s^-1'), n=-2.18683, w0=(968000,'J/mol'), E0=(148502,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.10639571125003566, var=4.305704753171537, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R
- Total Standard Deviation in ln(k): 4.427189719338195"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R",
+ kinetics = ArrheniusBM(A=(1.32702e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(116943,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R
-Total Standard Deviation in ln(k): 4.427189719338195""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 3 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R
-Total Standard Deviation in ln(k): 4.427189719338195
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 64,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R",
- kinetics = ArrheniusBM(A=(1.39881e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(136330,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H",
+ kinetics = ArrheniusBM(A=(8.37297e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151179,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_Ext-2R!H-R_Ext-3R!H-R_Ext-9R!H-R
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 65,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(1.16921e+13,'s^-1'), n=-0.324602, w0=(1.183e+06,'J/mol'), E0=(155605,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0006121978434024415, var=0.049410262461096775, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R
- Total Standard Deviation in ln(k): 0.4471591044090268"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H",
+ kinetics = ArrheniusBM(A=(8.84721e+12,'s^-1'), n=-0.302094, w0=(1.183e+06,'J/mol'), E0=(150154,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.255606157999161e-05, var=0.017017844750293856, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H
+ Total Standard Deviation in ln(k): 0.2616044249499389"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R
-Total Standard Deviation in ln(k): 0.4471591044090268""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H
+Total Standard Deviation in ln(k): 0.2616044249499389""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R
-Total Standard Deviation in ln(k): 0.4471591044090268
+BM rule fitted to 2 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H
+Total Standard Deviation in ln(k): 0.2616044249499389
""",
)
entry(
index = 66,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R",
- kinetics = ArrheniusBM(A=(2.81965e+13,'s^-1'), n=-0.54761, w0=(1.183e+06,'J/mol'), E0=(142581,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.011656401367828983, var=1.7600602599389328, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R
- Total Standard Deviation in ln(k): 2.6889145927230276"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H",
+ kinetics = ArrheniusBM(A=(1.11936e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(158970,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R
-Total Standard Deviation in ln(k): 2.6889145927230276""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R
-Total Standard Deviation in ln(k): 2.6889145927230276
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_Sp-9R!H-8R!H
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 67,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R",
- kinetics = ArrheniusBM(A=(1.09597e+13,'s^-1'), n=-0.328822, w0=(1.183e+06,'J/mol'), E0=(160198,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0010628098785811556, var=0.16224599752348345, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R
- Total Standard Deviation in ln(k): 0.8101730807390738"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H",
+ kinetics = ArrheniusBM(A=(1.99054e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(166153,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R
-Total Standard Deviation in ln(k): 0.8101730807390738""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R
-Total Standard Deviation in ln(k): 0.8101730807390738
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-4C-R_Ext-8R!H-R_N-Sp-9R!H-8R!H
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 68,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing",
- kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(165471,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R",
+ kinetics = ArrheniusBM(A=(139248,'s^-1'), n=2.06526, w0=(1.183e+06,'J/mol'), E0=(165686,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6647699949854299, var=1.1672292911792304, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R',), comment="""BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R
+ Total Standard Deviation in ln(k): 3.8361597962833978"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R
+Total Standard Deviation in ln(k): 3.8361597962833978""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_7C-inRing
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 4 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R
+Total Standard Deviation in ln(k): 3.8361597962833978
""",
)
entry(
index = 69,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing",
- kinetics = ArrheniusBM(A=(1.99592e+06,'s^-1'), n=1.77995, w0=(1.183e+06,'J/mol'), E0=(172186,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.045572513486908654, var=0.10435748944687856, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing
- Total Standard Deviation in ln(k): 0.7621216381393935"""),
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(3.16053e+06,'s^-1'), n=1.87467, w0=(1.183e+06,'J/mol'), E0=(182477,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing
-Total Standard Deviation in ln(k): 0.7621216381393935""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing
-Total Standard Deviation in ln(k): 0.7621216381393935
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-4C-R
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 70,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R",
- kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(193178,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R",
+ kinetics = ArrheniusBM(A=(6.96433e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(174127,'J/mol'), Tmin=(900,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_N-7R!H->C_Ext-7BrClFINOPSSi-R_Ext-8R!H-R
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 71,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R",
- kinetics = ArrheniusBM(A=(1.49982e+12,'s^-1'), n=0.105014, w0=(1.183e+06,'J/mol'), E0=(171575,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.6694644050553874e-15, var=2.116729755416145, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R
- Total Standard Deviation in ln(k): 2.9166861328622327"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C",
+ kinetics = ArrheniusBM(A=(1708.21,'s^-1'), n=2.62955, w0=(1.0845e+06,'J/mol'), E0=(162976,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R
-Total Standard Deviation in ln(k): 2.9166861328622327""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R
-Total Standard Deviation in ln(k): 2.9166861328622327
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_8R!H->C
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 72,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N",
- kinetics = ArrheniusBM(A=(6552.1,'s^-1'), n=2.29082, w0=(1.0845e+06,'J/mol'), E0=(167773,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C",
+ kinetics = ArrheniusBM(A=(85500.5,'s^-1'), n=2.19797, w0=(1.0845e+06,'J/mol'), E0=(186561,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_8R!H->N
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-4C-R_N-8R!H->C
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 73,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N",
- kinetics = ArrheniusBM(A=(459.236,'s^-1'), n=2.68918, w0=(1.0845e+06,'J/mol'), E0=(145855,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C",
+ kinetics = ArrheniusBM(A=(111514,'s^-1'), n=2.05353, w0=(1.0845e+06,'J/mol'), E0=(161295,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_7BrCClFIOPSSi->C_N-8R!H->N
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_8R!H->C
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 74,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N",
- kinetics = ArrheniusBM(A=(2.87851e+08,'s^-1'), n=1.30992, w0=(1.0845e+06,'J/mol'), E0=(187582,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C",
+ kinetics = ArrheniusBM(A=(6.3077e+06,'s^-1'), n=1.41637, w0=(1.0845e+06,'J/mol'), E0=(156860,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_8R!H->N
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_7R!H->N_Ext-2C-R_N-8R!H->C
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 75,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N",
- kinetics = ArrheniusBM(A=(6.1395e+07,'s^-1'), n=1.36832, w0=(1.0845e+06,'J/mol'), E0=(163924,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O",
+ kinetics = ArrheniusBM(A=(2.01084e+12,'s^-1'), n=0.0883205, w0=(1.0845e+06,'J/mol'), E0=(183925,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.021492990850914453, var=5.303057773824753, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O
+ Total Standard Deviation in ln(k): 4.670580394351897"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O
+Total Standard Deviation in ln(k): 4.670580394351897""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4R!H-R_N-7BrCClFIOPSSi->C_N-8R!H->N
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O
+Total Standard Deviation in ln(k): 4.670580394351897
""",
)
entry(
index = 76,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C",
- kinetics = ArrheniusBM(A=(1017.11,'s^-1'), n=2.55399, w0=(1.0845e+06,'J/mol'), E0=(143955,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O",
+ kinetics = ArrheniusBM(A=(9.58447e+09,'s^-1'), n=0.427548, w0=(1.0845e+06,'J/mol'), E0=(167154,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.023199101818381307, var=14.082287951603485, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O
+ Total Standard Deviation in ln(k): 7.581333161482922"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O
+Total Standard Deviation in ln(k): 7.581333161482922""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O
+Total Standard Deviation in ln(k): 7.581333161482922
""",
)
entry(
index = 77,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C",
- kinetics = ArrheniusBM(A=(1.65185e+07,'s^-1'), n=1.51788, w0=(1.0845e+06,'J/mol'), E0=(159604,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C",
+ kinetics = ArrheniusBM(A=(2.6009e+07,'s^-1'), n=1.28561, w0=(1.0845e+06,'J/mol'), E0=(152714,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00720347818867495, var=1.1128229402110497, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C
+ Total Standard Deviation in ln(k): 2.1329027100546143"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C
+Total Standard Deviation in ln(k): 2.1329027100546143""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C
+Total Standard Deviation in ln(k): 2.1329027100546143
""",
)
entry(
index = 78,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C",
- kinetics = ArrheniusBM(A=(2.0173e+12,'s^-1'), n=0.0499164, w0=(1.0845e+06,'J/mol'), E0=(160428,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C",
+ kinetics = ArrheniusBM(A=(5.01614e+11,'s^-1'), n=0.272082, w0=(1.0845e+06,'J/mol'), E0=(164653,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0004677404420120619, var=2.2953718575893025, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C
+ Total Standard Deviation in ln(k): 3.038446033140682"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C
+Total Standard Deviation in ln(k): 3.038446033140682""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C
+Total Standard Deviation in ln(k): 3.038446033140682
""",
)
entry(
index = 79,
- label = "Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C",
- kinetics = ArrheniusBM(A=(8.27867e+08,'s^-1'), n=1.04991, w0=(1.0845e+06,'J/mol'), E0=(162025,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R",
+ kinetics = ArrheniusBM(A=(1.84364e+21,'s^-1'), n=-3.37687, w0=(968000,'J/mol'), E0=(155107,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12158036022019265, var=4.26315521405602, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 3 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R
+ Total Standard Deviation in ln(k): 4.4447369115914395"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 3 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R
+Total Standard Deviation in ln(k): 4.4447369115914395""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFIOPSSi->C
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 3 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R
+Total Standard Deviation in ln(k): 4.4447369115914395
""",
)
entry(
index = 80,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R",
- kinetics = ArrheniusBM(A=(2.29826e+14,'s^-1'), n=-1.58523, w0=(968000,'J/mol'), E0=(118901,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0013608568101268583, var=1.6674726433047609, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R
- Total Standard Deviation in ln(k): 2.5921468035711666"""),
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing",
+ kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(152192,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R
-Total Standard Deviation in ln(k): 2.5921468035711666""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R
-Total Standard Deviation in ln(k): 2.5921468035711666
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 81,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing",
- kinetics = ArrheniusBM(A=(1.25594e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(155092,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing
+ label = "Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing",
+ kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151418,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_7C-inRing
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_Ext-2R!H-R_N-7R!H->O_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 82,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing",
- kinetics = ArrheniusBM(A=(1.98582e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(160232,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R",
+ kinetics = ArrheniusBM(A=(7.94328e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(172170,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-4R!H-R_N-7C-inRing
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4C-R
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 83,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R",
- kinetics = ArrheniusBM(A=(1.32702e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(116943,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R",
+ kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(170162,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Ext-8R!H-R
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 84,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H",
- kinetics = ArrheniusBM(A=(8.37297e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151179,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H
+ label = "Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R",
+ kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(168938,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_Sp-9R!H=8R!H
+BM rule fitted to 1 training reactions at node Root_4R!H->C_1R!H->O_N-3R!H-inRing_Ext-4C-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 85,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H",
- kinetics = ArrheniusBM(A=(3.61437e+13,'s^-1'), n=-0.487071, w0=(1.183e+06,'J/mol'), E0=(151204,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=3.255606157999161e-05, var=0.017017844750293856, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H
- Total Standard Deviation in ln(k): 0.2616044249499389"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N",
+ kinetics = ArrheniusBM(A=(2.87851e+08,'s^-1'), n=1.30992, w0=(1.0845e+06,'J/mol'), E0=(187582,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H
-Total Standard Deviation in ln(k): 0.2616044249499389""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H
-Total Standard Deviation in ln(k): 0.2616044249499389
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_8R!H->N
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 86,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H",
- kinetics = ArrheniusBM(A=(1.11936e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(158970,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N",
+ kinetics = ArrheniusBM(A=(6.1395e+07,'s^-1'), n=1.36832, w0=(1.0845e+06,'J/mol'), E0=(163924,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_Sp-9R!H-8R!H
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_7BrCClFILiOPSSi->O_N-8R!H->N
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 87,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H",
- kinetics = ArrheniusBM(A=(1.99054e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(166153,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N",
+ kinetics = ArrheniusBM(A=(6552.1,'s^-1'), n=2.29082, w0=(1.0845e+06,'J/mol'), E0=(167773,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-4R!H-R_Ext-8R!H-R_N-Sp-9R!H-8R!H
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_8R!H->N
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 88,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R",
- kinetics = ArrheniusBM(A=(85171.3,'s^-1'), n=2.12989, w0=(1.183e+06,'J/mol'), E0=(165322,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.6638418747586526, var=1.1683510553150969, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R
- Total Standard Deviation in ln(k): 3.8348683456525428"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N",
+ kinetics = ArrheniusBM(A=(459.236,'s^-1'), n=2.68918, w0=(1.0845e+06,'J/mol'), E0=(145855,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R
-Total Standard Deviation in ln(k): 3.8348683456525428""",
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N
+Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R
-Total Standard Deviation in ln(k): 3.8348683456525428
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-4C-R_N-7BrCClFILiOPSSi->O_N-8R!H->N
+Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 89,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(3.16053e+06,'s^-1'), n=1.87467, w0=(1.183e+06,'J/mol'), E0=(182477,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O",
+ kinetics = ArrheniusBM(A=(1.65185e+07,'s^-1'), n=1.51788, w0=(1.0845e+06,'J/mol'), E0=(159604,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-4R!H-R
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 90,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R",
- kinetics = ArrheniusBM(A=(6.96433e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(174127,'J/mol'), Tmin=(900,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O",
+ kinetics = ArrheniusBM(A=(1017.11,'s^-1'), n=2.55399, w0=(1.0845e+06,'J/mol'), E0=(143955,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-3R!H-R_7R!H->C_Ext-7C-R_Ext-8R!H-R
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_8R!H->C_N-7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 91,
- label = "Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R",
- kinetics = ArrheniusBM(A=(6.5e+10,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(139431,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O",
+ kinetics = ArrheniusBM(A=(8.27867e+08,'s^-1'), n=1.04991, w0=(1.0845e+06,'J/mol'), E0=(160247,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_1R!H->C_2R!H->C_5R!H->C_Ext-4R!H-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 92,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing",
- kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(152192,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O",
+ kinetics = ArrheniusBM(A=(2.0173e+12,'s^-1'), n=0.0499164, w0=(1.0845e+06,'J/mol'), E0=(158672,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_7C-inRing
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_Ext-1C-R_N-7R!H->N_Ext-2C-R_N-8R!H->C_N-7BrCClFILiOPSSi->O
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
entry(
index = 93,
- label = "Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing",
- kinetics = ArrheniusBM(A=(1.32702e+12,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(151418,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing
- Total Standard Deviation in ln(k): 11.540182761524994"""),
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R",
+ kinetics = ArrheniusBM(A=(1.34275e+16,'s^-1'), n=-2.11924, w0=(968000,'J/mol'), E0=(122130,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0013608568101268583, var=1.6674726433047609, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R
+ Total Standard Deviation in ln(k): 2.5921468035711666"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing
-Total Standard Deviation in ln(k): 11.540182761524994""",
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R
+Total Standard Deviation in ln(k): 2.5921468035711666""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_N-1BrClFINOPSSi->N_7R!H->C_Ext-7C-R_Ext-8R!H-R_N-Sp-9R!H=8R!H_N-7C-inRing
-Total Standard Deviation in ln(k): 11.540182761524994
+BM rule fitted to 2 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R
+Total Standard Deviation in ln(k): 2.5921468035711666
""",
)
entry(
index = 94,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R",
- kinetics = ArrheniusBM(A=(7.94328e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(172170,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R
- Total Standard Deviation in ln(k): 11.540182761524994"""),
- rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R
-Total Standard Deviation in ln(k): 11.540182761524994""",
- longDesc =
-"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-4R!H-R
-Total Standard Deviation in ln(k): 11.540182761524994
-""",
-)
-
-entry(
- index = 95,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R",
- kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(170162,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R
- Total Standard Deviation in ln(k): 11.540182761524994"""),
- rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R
-Total Standard Deviation in ln(k): 11.540182761524994""",
- longDesc =
-"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-7C-R
-Total Standard Deviation in ln(k): 11.540182761524994
-""",
-)
-
-entry(
- index = 96,
- label = "Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R",
- kinetics = ArrheniusBM(A=(7.92445e+11,'s^-1'), n=0, w0=(1.183e+06,'J/mol'), E0=(168938,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R
+ label = "Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R",
+ kinetics = ArrheniusBM(A=(6.5e+10,'s^-1'), n=0, w0=(968000,'J/mol'), E0=(139431,'J/mol'), Tmin=(500,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R
Total Standard Deviation in ln(k): 11.540182761524994"""),
rank = 11,
- shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R
Total Standard Deviation in ln(k): 11.540182761524994""",
longDesc =
"""
-BM rule fitted to 1 training reactions at node Root_N-1R!H->C_N-1BrClFINOPSSi->N_N-3R!H-inRing_Ext-4R!H-R_7R!H->C_N-7C-inRing_Ext-7C-R_Ext-8R!H-R
+BM rule fitted to 1 training reactions at node Root_4R!H->C_N-1R!H->O_2R!H->C_N-5R!H->O_Ext-4C-R_Ext-7R!H-R_Ext-8R!H-R_Ext-7R!H-R_Ext-5C-R
Total Standard Deviation in ln(k): 11.540182761524994
""",
)
diff --git a/input/kinetics/families/Retroene/training/dictionary.txt b/input/kinetics/families/Retroene/training/dictionary.txt
index 0e007e07a4..fb0adb2fe1 100644
--- a/input/kinetics/families/Retroene/training/dictionary.txt
+++ b/input/kinetics/families/Retroene/training/dictionary.txt
@@ -1976,3 +1976,30 @@ CHN
2 *4 C u0 p0 c0 {1,T} {3,S}
3 H u0 p0 c0 {2,S}
+C3H5LiO2
+1 *5 O u0 p2 c0 {4,S} {6,S}
+2 *1 O u0 p2 c0 {5,D}
+3 *3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+5 *2 C u0 p0 c0 {2,D} {3,S} {11,S}
+6 *6 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+C2H3LiO
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 *2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 *3 C u0 p0 c0 {2,D} {6,S} {7,S}
+4 *6 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+CH2O-2
+1 *5 O u0 p2 c0 {2,D}
+2 *4 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
diff --git a/input/kinetics/families/Retroene/training/reactions.py b/input/kinetics/families/Retroene/training/reactions.py
index d6da5dfbad..24c76f1197 100644
--- a/input/kinetics/families/Retroene/training/reactions.py
+++ b/input/kinetics/families/Retroene/training/reactions.py
@@ -50,7 +50,7 @@
kinetics = Arrhenius(A=(3.16601e+09,'1/s'), n=1.07561, Ea=(193.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to Multiple Arrhenius kinetics over range 300.0-2000.0 K. """),
rank = 5,
shortDesc = """Calculated at CBS-QB3 by Xiaorui Dong.""",
- longDesc =
+ longDesc =
"""
There are two different TS conformers (cis and trans) related to different H atom
reacting. The kinetics is fitted from the sum of the individual rate coeffs.
@@ -136,7 +136,7 @@
kinetics = Arrhenius(A=(2.34423e+11,'1/s'), n=0, Ea=(181.5,'kJ/mol'), T0=(1,'K'), Tmin=(602,'K'), Tmax=(694,'K')),
rank = 9,
shortDesc = """Measured from experiment""",
- longDesc =
+ longDesc =
"""
Cited from: Vitins P, Egger K W. The thermochemical kinetics of the retro-‘ene’reactions of
molecules with the general structure (allyl) XYH in the gas phase. Part IX.
@@ -152,7 +152,7 @@
kinetics = Arrhenius(A=(1.23027e+11,'1/s'), n=0, Ea=(174.05,'kJ/mol'), T0=(1,'K'), Tmin=(725,'K'), Tmax=(810,'K')),
rank = 9,
shortDesc = """Measured from experiment""",
- longDesc =
+ longDesc =
"""
Cited from: Kwart H, Sarner S F, Slutsky J. Mechanisms of thermolytic fragmentation of allyl
ethers. I[J]. Journal of the American Chemical Society, 1973, 95(16): 5234-5242.
@@ -166,7 +166,7 @@
kinetics = Arrhenius(A=(1.69824e+11,'1/s'), n=0, Ea=(160,'kJ/mol'), T0=(1,'K'), Tmin=(588,'K'), Tmax=(691,'K')),
rank = 9,
shortDesc = """Measured from experiment""",
- longDesc =
+ longDesc =
"""
Cited from: Martin G, Ropero M, Avila R. Gas-phase thermolysis of sulfur compounds.
Part V. Methyl allyl, diallyl and benzyl allyl sulfides[J]. Phosphorus and Sulfur
@@ -181,7 +181,7 @@
kinetics = Arrhenius(A=(1e+08,'1/s'), n=1.2, Ea=(44,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 5,
shortDesc = """calculated at CBS-QB3""",
- longDesc =
+ longDesc =
"""
Cited from: Jarvis, M. W., Daily, J. W., Carstensen, H. H., Dean, A. M., Sharma, S., Dayton,
D. C., ... & Nimlos, M. R. (2011). Direct detection of products from the pyrolysis
@@ -196,7 +196,7 @@
kinetics = Arrhenius(A=(5.5e+07,'1/s'), n=1.6, Ea=(54,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 5,
shortDesc = """calculated at CBS-QB3""",
- longDesc =
+ longDesc =
"""
Cited from: Jarvis, M. W., Daily, J. W., Carstensen, H. H., Dean, A. M., Sharma, S., Dayton,
D. C., ... & Nimlos, M. R. (2011). Direct detection of products from the pyrolysis
@@ -211,7 +211,7 @@
kinetics = Arrhenius(A=(7.94328e+12,'1/s'), n=0, Ea=(44.7,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -225,7 +225,7 @@
kinetics = Arrhenius(A=(2.2e+06,'1/s'), n=0.9, Ea=(49,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 5,
shortDesc = """calculated at CBS-QB3""",
- longDesc =
+ longDesc =
"""
Cited from: Jarvis, M. W., Daily, J. W., Carstensen, H. H., Dean, A. M., Sharma, S., Dayton,
D. C., ... & Nimlos, M. R. (2011). Direct detection of products from the pyrolysis
@@ -240,7 +240,7 @@
kinetics = Arrhenius(A=(8.91251e+12,'1/s'), n=0, Ea=(39.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -254,7 +254,7 @@
kinetics = Arrhenius(A=(1.25893e+13,'1/s'), n=0, Ea=(40,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -268,7 +268,7 @@
kinetics = Arrhenius(A=(3.98107e+11,'1/s'), n=0, Ea=(36.6,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -282,7 +282,7 @@
kinetics = Arrhenius(A=(2.51189e+12,'1/s'), n=0, Ea=(43.9,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -296,7 +296,7 @@
kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(43.9,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -310,7 +310,7 @@
kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(36.1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -324,7 +324,7 @@
kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(43.7,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -338,7 +338,7 @@
kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(45.1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -352,7 +352,7 @@
kinetics = Arrhenius(A=(2.51189e+12,'1/s'), n=0, Ea=(41.7,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -366,7 +366,7 @@
kinetics = Arrhenius(A=(6.30957e+12,'1/s'), n=0, Ea=(44.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -380,7 +380,7 @@
kinetics = Arrhenius(A=(1e+13,'1/s'), n=0, Ea=(39.3,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -394,7 +394,7 @@
kinetics = Arrhenius(A=(1.99526e+12,'1/s'), n=0, Ea=(47.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -408,7 +408,7 @@
kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(46.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -422,7 +422,7 @@
kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(46.4,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -436,7 +436,7 @@
kinetics = Arrhenius(A=(7.94328e+11,'1/s'), n=0, Ea=(45.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -450,7 +450,7 @@
kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(48.6,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -464,7 +464,7 @@
kinetics = Arrhenius(A=(1.58489e+12,'1/s'), n=0, Ea=(48.3,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -478,7 +478,7 @@
kinetics = Arrhenius(A=(2.23872e+12,'1/s'), n=0, Ea=(43.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -492,7 +492,7 @@
kinetics = Arrhenius(A=(3.98107e+12,'1/s'), n=0, Ea=(43.8,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -506,7 +506,7 @@
kinetics = Arrhenius(A=(7.94328e+12,'1/s'), n=0, Ea=(44.1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1500,'K')),
rank = 10,
shortDesc = """Estimated by group additivity approach""",
- longDesc =
+ longDesc =
"""
Cited from: O'Neal, H., & Benson, S. (1967). A method for estimating the Arrhenius a factors for
four-and six-center unimolecular reactions. The Journal of Physical Chemistry, 71(9), 2903-2921.
@@ -520,7 +520,7 @@
kinetics = Arrhenius(A=(1.19e+11,'1/s'), n=0.59, Ea=(49800,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """calculated at CCSD(T)/CBS//M06-2X/cc-pVTZ""",
- longDesc =
+ longDesc =
"""
Cited from: Sun, W., Tao, T., Zhang, R., Liao, H., Huang, C., Zhang, F., ... & Yang, B. (2017).
Experimental and modeling efforts towards a better understanding of the high-temperature
@@ -536,7 +536,7 @@
kinetics = Arrhenius(A=(1.36e+14,'1/s'), n=-0.3, Ea=(49900,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """calculated at CCSD(T)/CBS//M06-2X/cc-pVTZ""",
- longDesc =
+ longDesc =
"""
Cited from: Sun, W., Tao, T., Zhang, R., Liao, H., Huang, C., Zhang, F., ... & Yang, B. (2017).
Experimental and modeling efforts towards a better understanding of the high-temperature
@@ -552,7 +552,7 @@
kinetics = Arrhenius(A=(6.93e+08,'1/s'), n=1.27, Ea=(48500,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')),
rank = 5,
shortDesc = """calculated at CCSD(T)/CBS//M06-2X/cc-pVTZ""",
- longDesc =
+ longDesc =
"""
Cited from: Sun, W., Tao, T., Zhang, R., Liao, H., Huang, C., Zhang, F., ... & Yang, B. (2017).
Experimental and modeling efforts towards a better understanding of the high-temperature
@@ -568,7 +568,7 @@
kinetics = Arrhenius(A=(2.0893e+13,'1/s'), n=0, Ea=(49518,'cal/mol'), T0=(1,'K'), Tmin=(900,'K'), Tmax=(1500,'K')),
rank = 5,
shortDesc = """calculated at G3//MP2/aug-cc-pVDZ""",
- longDesc =
+ longDesc =
"""
AlAbbad, M., Giri, B. R., Szőri, M., & Farooq, A. (2017). On the high-temperature
unimolecular decomposition of ethyl levulinate. Proceedings of the Combustion
@@ -583,7 +583,7 @@
kinetics = Arrhenius(A=(348015,'1/s'), n=0.286, Ea=(158771,'J/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1300,'K')),
rank = 5,
shortDesc = """calculated at G3//MP2/aug-cc-pVDZ""",
- longDesc =
+ longDesc =
"""
AlAbbad, M., Giri, B. R., Szőri, M., Viskolcz, B., & Farooq, A. (2017). A high
temperature kinetic study for the thermal unimolecular decomposition of diethyl
@@ -598,7 +598,7 @@
kinetics = Arrhenius(A=(127.587,'s^-1'), n=2.97303, Ea=(221.127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52331, dn = +|- 0.0559292, dEa = +|- 0.286484 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -611,7 +611,7 @@
kinetics = Arrhenius(A=(34.7517,'s^-1'), n=3.09547, Ea=(214.25,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.47481, dn = +|- 0.0516299, dEa = +|- 0.264462 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -624,7 +624,7 @@
kinetics = Arrhenius(A=(13.6131,'s^-1'), n=3.07798, Ea=(218.469,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52121, dn = +|- 0.0557459, dEa = +|- 0.285545 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -637,7 +637,7 @@
kinetics = Arrhenius(A=(7.78487,'s^-1'), n=3.40032, Ea=(211.103,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.70197, dn = +|- 0.0706665, dEa = +|- 0.361972 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -650,7 +650,7 @@
kinetics = Arrhenius(A=(171001,'s^-1'), n=2.19797, Ea=(217.237,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.46775, dn = +|- 0.050992, dEa = +|- 0.261195 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -663,7 +663,7 @@
kinetics = Arrhenius(A=(13104.2,'s^-1'), n=2.29082, Ea=(214.941,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.43309, dn = +|- 0.0478167, dEa = +|- 0.24493 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -676,7 +676,7 @@
kinetics = Arrhenius(A=(6102.65,'s^-1'), n=2.55399, Ea=(214.789,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.35527, dn = +|- 0.0403969, dEa = +|- 0.206924 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -689,7 +689,7 @@
kinetics = Arrhenius(A=(3416.42,'s^-1'), n=2.62955, Ea=(212.275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.33575, dn = +|- 0.0384693, dEa = +|- 0.19705 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -702,7 +702,7 @@
kinetics = Arrhenius(A=(918.473,'s^-1'), n=2.68918, Ea=(213.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.44504, dn = +|- 0.0489194, dEa = +|- 0.250578 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -715,7 +715,7 @@
kinetics = Arrhenius(A=(3.21309,'s^-1'), n=3.32108, Ea=(220.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.52174, dn = +|- 0.0557923, dEa = +|- 0.285783 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -728,7 +728,7 @@
kinetics = Arrhenius(A=(3.7605e+06,'s^-1'), n=1.80968, Ea=(236.043,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.60655, dn = +|- 0.0629992, dEa = +|- 0.322699 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -741,7 +741,7 @@
kinetics = Arrhenius(A=(1.2279e+08,'s^-1'), n=1.36832, Ea=(234.848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.45449, dn = +|- 0.049786, dEa = +|- 0.255017 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -754,7 +754,7 @@
kinetics = Arrhenius(A=(1.13509e+12,'s^-1'), n=0.169307, Ea=(240.476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.14422, dn = +|- 0.0179031, dEa = +|- 0.0917044 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -767,7 +767,7 @@
kinetics = Arrhenius(A=(6.05189e+12,'s^-1'), n=0.0499164, Ea=(232.901,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.22917, dn = +|- 0.0274189, dEa = +|- 0.140447 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -780,7 +780,7 @@
kinetics = Arrhenius(A=(9.91109e+07,'s^-1'), n=1.51788, Ea=(236.313,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.50331, dn = +|- 0.0541732, dEa = +|- 0.277489 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -793,7 +793,7 @@
kinetics = Arrhenius(A=(4838.42,'s^-1'), n=2.3826, Ea=(221.139,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.44929, dn = +|- 0.04931, dEa = +|- 0.252579 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -806,7 +806,7 @@
kinetics = Arrhenius(A=(669082,'s^-1'), n=2.05353, Ea=(215.947,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.26289, dn = +|- 0.0310154, dEa = +|- 0.158869 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -819,7 +819,7 @@
kinetics = Arrhenius(A=(2.4836e+09,'s^-1'), n=1.04991, Ea=(238.94,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.28482, dn = +|- 0.0333034, dEa = +|- 0.170589 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -832,7 +832,7 @@
kinetics = Arrhenius(A=(1.89231e+07,'s^-1'), n=1.41637, Ea=(213.544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.17678, dn = +|- 0.0216307, dEa = +|- 0.110798 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -845,7 +845,7 @@
kinetics = Arrhenius(A=(5.75702e+08,'s^-1'), n=1.30992, Ea=(238.61,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 200 data points; dA = *|/ 1.87631, dn = +|- 0.083625, dEa = +|- 0.428349 kJ/mol"""),
rank = 5,
shortDesc = """Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.""",
- longDesc =
+ longDesc =
"""
Calculated at CBS-QB3 using TST + 1DSHR approximation by Jeffrey Herron, Xiaorui Dong, and Duminda Ranasinghe.
""",
@@ -858,7 +858,7 @@
kinetics = Arrhenius(A=(3.86302e+06,'s^-1'), n=1.81611, Ea=(228.248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.23831, dn = +|- 0.155918, dEa = +|- 0.803992 kJ/mol"""),
rank = 4,
shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
- longDesc =
+ longDesc =
"""
Original entry: r001085 <=> p001091_0 + p001091_1
Calculated by Kevin Spiekermann
@@ -875,13 +875,56 @@
kinetics = Arrhenius(A=(9.54463e+09,'s^-1'), n=0.829688, Ea=(151.966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.298, dn = +|- 0.034609, dEa = +|- 0.178462 kJ/mol"""),
rank = 4,
shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
- longDesc =
+ longDesc =
"""
Original entry: r005588 <=> p005591_0 + p001091_1
Calculated by Kevin Spiekermann
opt, freq: wB97X-D3/def2-TZVP
sp: CCSD(T)-F12a/cc-pVDZ-F12
All species include systematic conformer search and 1D rotor scans
-""",
+"""
)
+entry(
+ index = 67,
+ label = "C3H5LiO2 <=> C2H3LiO + CH2O-2",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.46545e+14,'s^-1'), n=0.20628, Ea=(62.2385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7509029646949823,B=2.006218503247397,E=1.143393868363932,L=8.571412669855551,A=0.5404851704510933,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: O=CCCO[Li] <=> [Li]OC=C + C=O
+TS method summary for TS10 in O=CCCO[Li] <=> [Li]OC=C + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.67050684 -1.60390085 -0.36093039
+O -0.92604375 -1.15828311 -0.03727727
+C -1.60083705 -0.10816047 0.33621254
+O 2.05006768 -0.34074837 0.03435938
+C 1.84701267 0.85995531 0.09314486
+C -1.65781511 1.09798726 -0.28717014
+H -2.17928322 -0.21866717 1.26598488
+H 0.96975439 1.32395018 -0.38007248
+H 2.53532757 1.50855856 0.65878630
+H -1.19345872 1.25604363 -1.25688972
+H -2.27676986 1.89077262 0.11390132
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 6.68 kJ/mol
+* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1179.836010787957 J/mol
+""",
+)
diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py
index 626d8c3f79..cf293f2c8f 100644
--- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py
+++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py
@@ -2,16 +2,21 @@
# encoding: utf-8
name = "Singlet_Carbene_Intra_Disproportionation/groups"
-shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation"
-longDesc = u"""
+shortDesc = "Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation"
+longDesc = """
Reaction site *1 should always be a singlet in this family.
"""
-template(reactants=["singletcarbene_CH"], products=["CH_C_unsaturated"], ownReverse=False)
+template(reactants=["Root"], products=["CH_C_unsaturated"], ownReverse=False)
reverse = "SingletCarbenefromMultipleBond"
-
reversible = True
+
+reactantNum = 1
+productNum = 1
+
+autoGenerated = True
+
recipe(actions=[
['LOSE_PAIR', '*1', '1'],
['FORM_BOND', '*1', 1, '*3'],
@@ -23,259 +28,95 @@
entry(
index = 0,
- label = "singletcarbene_CH",
+ label = "Root",
group =
"""
-1 *1 C u0 p1 c0 {2,[S,D]}
-2 *2 C u0 {1,[S,D]} {3,S}
-3 *3 H u0 {2,S}
+1 *2 C u0 {2,S} {3,[S,D]}
+2 *3 H u0 {1,S}
+3 *1 C u0 p1 c0 {1,[S,D]}
""",
kinetics = None,
)
entry(
index = 1,
- label = "singletcarbene",
+ label = "Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C",
group =
"""
-1 *1 C u0 p1 c0
+1 *2 C u0 {2,S} {3,[S,D]} {4,S}
+2 *3 H u0 {1,S}
+3 *1 C u0 p1 c0 {1,[S,D]}
+4 C u0 {1,S}
""",
kinetics = None,
)
entry(
index = 2,
- label = "CH",
+ label = "Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R",
group =
"""
-1 *2 C u0 {2,S}
-2 *3 H u0 {1,S}
+1 *2 C u0 r1 {2,S} {3,[S,D]} {4,S}
+2 *3 H u0 {1,S}
+3 *1 C u0 p1 c0 r1 {1,[S,D]}
+4 C u0 r1 {1,S} {5,[S,D,T,B]} {6,[S,D,T,B]}
+5 R!H ux {4,[S,D,T,B]}
+6 R!H ux {4,[S,D,T,B]}
""",
kinetics = None,
)
entry(
index = 3,
- label = "fulvene_backbone",
+ label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C",
group =
"""
-1 *2 C u0 {2,S} {6,S} {7,S}
-2 C u0 {1,S} {3,S} {5,D}
-3 C u0 {2,S} {4,D}
-4 C u0 {3,D} {6,S}
-5 C u0 {2,D}
-6 *1 C u0 p1 c0 {1,S} {4,S}
-7 *3 H u0 {1,S}
+1 *2 C u0 {2,S} {3,S} {4,[B,D,T]}
+2 *3 H u0 {1,S}
+3 *1 C u0 p1 c0 {1,S}
+4 C ux {1,[B,D,T]}
""",
kinetics = None,
)
entry(
index = 4,
- label = "benzene_backbone",
+ label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H",
group =
"""
-1 *2 C u0 {2,S} {6,S} {7,S}
-2 C u0 {1,S} {3,D}
-3 C u0 {2,D} {4,S}
-4 C u0 {3,S} {5,D}
-5 C u0 {4,D} {6,S}
-6 *1 C u0 p1 c0 {1,S} {5,S}
-7 *3 H u0 {1,S}
+1 *2 C u0 r1 {2,S} {3,S} {4,[B,D,T]}
+2 *3 H u0 r0 {1,S}
+3 *1 C u0 p1 c0 r1 {1,S} {5,[S,D,T,B]}
+4 C ux r1 {1,[B,D,T]}
+5 C ux r1 {3,[S,D,T,B]} {6,S}
+6 C u0 r1 {5,S}
""",
kinetics = None,
)
entry(
index = 5,
- label = "CsJ2-C",
- group =
-"""
-1 *1 C u0 p1 c0 {2,S}
-2 *2 C u0 {1,S} {3,S}
-3 *3 H u0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 6,
- label = "CdJ2=C",
- group =
-"""
-1 *1 C u0 p1 c0 {2,D}
-2 *2 C u0 {1,D} {3,S}
-3 *3 H u0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 7,
- label = "CdJ2",
- group =
-"""
-1 *1 C2d u0 p1 c0
-""",
- kinetics = None,
-)
-
-entry(
- index = 8,
- label = "CsJ2H",
- group =
-"""
-1 *1 C2s u0 p1 c0 {2,S}
-2 H u0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 9,
- label = "CsJ2C",
- group =
-"""
-1 *1 C2s u0 p1 c0 {2,S}
-2 C u0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 10,
- label = "CsJ2(CsC)",
- group =
-"""
-1 *1 C2s u0 p1 c0 {2,S}
-2 Cs u0 {1,S} {3,S}
-3 C u0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 11,
- label = "CsJ2(C=C)",
- group =
-"""
-1 *1 C2s u0 p1 c0 {2,S}
-2 Cd u0 {1,S} {3,D}
-3 C u0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 12,
- label = "CdH2",
- group =
-"""
-1 *2 Cd u0 {2,S} {3,S}
-2 *3 H u0 {1,S}
-3 H u0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 13,
- label = "CdHC",
- group =
-"""
-1 *2 Cd u0 {2,S} {3,S}
-2 *3 H u0 {1,S}
-3 C u0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 14,
- label = "CH3",
- group =
-"""
-1 *2 Cs u0 {2,S} {3,S} {4,S}
-2 *3 H u0 {1,S}
-3 H u0 {1,S}
-4 H u0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 15,
- label = "CH2(C)",
- group =
-"""
-1 *2 Cs u0 {2,S} {3,S} {4,S}
-2 *3 H u0 {1,S}
-3 H u0 {1,S}
-4 C u0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 16,
- label = "CH2(C=C)",
- group =
-"""
-1 *2 Cs u0 {2,S} {3,S} {4,S}
-2 *3 H u0 {1,S}
-3 H u0 {1,S}
-4 Cd u0 {1,S} {5,D}
-5 C u0 {4,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 17,
- label = "CH(C)C",
- group =
-"""
-1 *2 Cs u0 {2,S} {3,S} {4,S}
-2 *3 H u0 {1,S}
-3 C u0 {1,S}
-4 C u0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 18,
- label = "CH=C",
+ label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H",
group =
"""
-1 *2 Cd u0 {2,S} {3,D}
-2 *3 H u0 {1,S}
-3 C u0 {1,D}
+1 *2 C u0 r1 {2,S} {3,S} {4,[B,D,T]}
+2 *3 H u0 r0 {1,S}
+3 *1 C u0 p1 c0 r1 {1,S} {5,[S,D,T,B]}
+4 C ux r1 {1,[B,D,T]}
+5 C ux r1 {3,[S,D,T,B]} {6,[B,D,T]}
+6 C u0 r1 {5,[B,D,T]}
""",
kinetics = None,
)
tree(
"""
-L1: singletcarbene_CH
- L2: fulvene_backbone
- L2: benzene_backbone
- L2: CsJ2-C
- L2: CdJ2=C
-L1: singletcarbene
- L2: CdJ2
- L2: CsJ2H
- L2: CsJ2C
- L3: CsJ2(CsC)
- L3: CsJ2(C=C)
-L1: CH
- L2: CdH2
- L2: CdHC
- L2: CH3
- L2: CH2(C)
- L3: CH2(C=C)
- L2: CH(C)C
- L2: CH=C
+L1: Root
+ L2: Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C
+ L3: Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R
+ L2: Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C
+ L3: Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H
+ L3: Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H
"""
)
diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py
index b8a170f5ea..45c05316ab 100644
--- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py
+++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py
@@ -2,7 +2,97 @@
# encoding: utf-8
name = "Singlet_Carbene_Intra_Disproportionation/rules"
-shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation"
-longDesc = u"""
+shortDesc = "Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation"
+longDesc = """
Reaction site *1 should always be a singlet in this family.
"""
+entry(
+ index = 1,
+ label = "Root",
+ kinetics = ArrheniusBM(A=(3.95159e+18,'s^-1'), n=-1.97082, w0=(539000,'J/mol'), E0=(112289,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8305765209480382, var=17.041866923497537, Tref=1000.0, N=4, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 4 training reactions at node Root
+ Total Standard Deviation in ln(k): 10.36278215827023"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 4 training reactions at node Root
+Total Standard Deviation in ln(k): 10.36278215827023""",
+ longDesc =
+"""
+BM rule fitted to 4 training reactions at node Root
+Total Standard Deviation in ln(k): 10.36278215827023
+""",
+)
+
+entry(
+ index = 2,
+ label = "Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C",
+ kinetics = ArrheniusBM(A=(1234.65,'s^-1'), n=2.90797, w0=(539000,'J/mol'), E0=(53900,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.0720040911798123, var=5.164887496394838, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C
+ Total Standard Deviation in ln(k): 9.762079318807448"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C
+Total Standard Deviation in ln(k): 9.762079318807448""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C
+Total Standard Deviation in ln(k): 9.762079318807448
+""",
+)
+
+entry(
+ index = 3,
+ label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C",
+ kinetics = ArrheniusBM(A=(1.19752e-13,'s^-1'), n=7.15292, w0=(539000,'J/mol'), E0=(-2634.85,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.22451706692118498, var=51.16218975222221, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C
+ Total Standard Deviation in ln(k): 14.903532113840376"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C
+Total Standard Deviation in ln(k): 14.903532113840376""",
+ longDesc =
+"""
+BM rule fitted to 2 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C
+Total Standard Deviation in ln(k): 14.903532113840376
+""",
+)
+
+entry(
+ index = 4,
+ label = "Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R",
+ kinetics = ArrheniusBM(A=(8.067e+10,'s^-1'), n=0.649, w0=(539000,'J/mol'), E0=(53900,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_Sp-4R!H-1C_Ext-4R!H-R_Ext-4R!H-R
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 5,
+ label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H",
+ kinetics = ArrheniusBM(A=(1.61832e+16,'s^-1'), n=-0.885455, w0=(539000,'J/mol'), E0=(109382,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
+entry(
+ index = 6,
+ label = "Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H",
+ kinetics = ArrheniusBM(A=(4.66894e+13,'s^-1'), n=-1.27142, w0=(539000,'J/mol'), E0=(78261.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H
+ Total Standard Deviation in ln(k): 11.540182761524994"""),
+ rank = 11,
+ shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H
+Total Standard Deviation in ln(k): 11.540182761524994""",
+ longDesc =
+"""
+BM rule fitted to 1 training reactions at node Root_Ext-3C-R_Ext-4R!H-R_N-Sp-4R!H-1C_Ext-4R!H-R_Ext-5R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H
+Total Standard Deviation in ln(k): 11.540182761524994
+""",
+)
+
diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt
index a0120f0311..5a273e5a33 100644
--- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt
+++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt
@@ -12,6 +12,34 @@ C6H6
11 H u0 p0 c0 {5,S}
12 H u0 p0 c0 {5,S}
+C6H6-2
+1 C u0 p0 c0 {2,S} {3,S} {6,D}
+2 *2 C u0 p0 c0 {1,S} {5,D} {8,S}
+3 C u0 p0 c0 {1,S} {4,D} {9,S}
+4 C u0 p0 c0 {3,D} {5,S} {10,S}
+5 *1 C u0 p0 c0 {2,D} {4,S} {7,S}
+6 C u0 p0 c0 {1,D} {11,S} {12,S}
+7 *3 H u0 p0 c0 {5,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+
+C6H6-3
+1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+2 C u0 p0 c0 {1,S} {3,D} {9,S}
+3 C u0 p0 c0 {2,D} {4,S} {11,S}
+4 C u0 p0 c0 {3,S} {5,D} {10,S}
+5 C u0 p0 c0 {4,D} {6,S} {12,S}
+6 *1 C u0 p1 c0 {1,S} {5,S}
+7 *3 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {1,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+
C6H6-4
1 *2 C u0 p0 c0 {2,S} {6,D} {8,S}
2 C u0 p0 c0 {1,S} {3,D} {9,S}
@@ -68,34 +96,6 @@ C6H6-7
11 H u0 p0 c0 {4,S}
12 *3 H u0 p0 c0 {5,S}
-C6H6-2
-1 C u0 p0 c0 {2,S} {3,S} {6,D}
-2 *2 C u0 p0 c0 {1,S} {5,D} {8,S}
-3 C u0 p0 c0 {1,S} {4,D} {9,S}
-4 C u0 p0 c0 {3,D} {5,S} {10,S}
-5 *1 C u0 p0 c0 {2,D} {4,S} {7,S}
-6 C u0 p0 c0 {1,D} {11,S} {12,S}
-7 *3 H u0 p0 c0 {5,S}
-8 H u0 p0 c0 {2,S}
-9 H u0 p0 c0 {3,S}
-10 H u0 p0 c0 {4,S}
-11 H u0 p0 c0 {6,S}
-12 H u0 p0 c0 {6,S}
-
-C6H6-3
-1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
-2 C u0 p0 c0 {1,S} {3,D} {9,S}
-3 C u0 p0 c0 {2,D} {4,S} {11,S}
-4 C u0 p0 c0 {3,S} {5,D} {10,S}
-5 C u0 p0 c0 {4,D} {6,S} {12,S}
-6 *1 C u0 p1 c0 {1,S} {5,S}
-7 *3 H u0 p0 c0 {1,S}
-8 H u0 p0 c0 {1,S}
-9 H u0 p0 c0 {2,S}
-10 H u0 p0 c0 {4,S}
-11 H u0 p0 c0 {3,S}
-12 H u0 p0 c0 {5,S}
-
C6H6-8
1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
2 C u0 p0 c0 {1,S} {4,D} {9,S}
diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py
index 2b8dff0ff5..cbd145dd3d 100644
--- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py
+++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py
@@ -2,8 +2,8 @@
# encoding: utf-8
name = "Singlet_Carbene_Intra_Disproportionation/training"
-shortDesc = u"Reaction kinetics used to generate rate rules"
-longDesc = u"""
+shortDesc = "Reaction kinetics used to generate rate rules"
+longDesc = """
Put kinetic parameters for specific reactions in this file to use as a
training set for generating rate rules to populate this kinetics family.
"""
@@ -11,11 +11,11 @@
index = 0,
label = "C6H6 <=> C6H6-2",
degeneracy = 1.0,
- kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')),
+ kinetics = Arrhenius(A=(8.067e+10,'s^-1'), n=0.649, Ea=(8.03,'kcal/mol'), T0=(1,'K')),
rank = 5,
- shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""",
+ shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""",
longDesc =
-u"""
+"""
Taken from entry: A <=> IV
""",
)
@@ -24,11 +24,11 @@
index = 1,
label = "C6H6-3 <=> C6H6-4",
degeneracy = 1.0,
- kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')),
+ kinetics = Arrhenius(A=(1.454e+12,'s^-1'), n=0.178, Ea=(0.205,'kcal/mol'), T0=(1,'K')),
rank = 5,
- shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""",
+ shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""",
longDesc =
-u"""
+"""
Taken from entry: IX <=> VII
""",
)
@@ -37,11 +37,11 @@
index = 2,
label = "C6H6-5 <=> C6H6-6",
degeneracy = 1.0,
- kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')),
+ kinetics = Arrhenius(A=(1.865e+11,'s^-1'), n=0.577, Ea=(29.169,'kcal/mol'), T0=(1,'K')),
rank = 5,
- shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""",
+ shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""",
longDesc =
-u"""
+"""
Taken from entry: X <=> IX
""",
)
@@ -50,11 +50,11 @@
index = 3,
label = "C6H6-7 <=> C6H6-8",
degeneracy = 1.0,
- kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')),
+ kinetics = Arrhenius(A=(3.355e+12,'s^-1'), n=0.294, Ea=(35.954,'kcal/mol'), T0=(1,'K')),
rank = 5,
- shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""",
+ shortDesc = """Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""",
longDesc =
-u"""
+"""
Taken from entry: X <=> XI
""",
)
diff --git a/input/kinetics/families/Substitution_O/groups.py b/input/kinetics/families/Substitution_O/groups.py
index e85999941a..d4432d935d 100644
--- a/input/kinetics/families/Substitution_O/groups.py
+++ b/input/kinetics/families/Substitution_O/groups.py
@@ -34,7 +34,7 @@
1 *1 O u0 {2,S} {3,S}
2 *2 R u[0,1] {1,S}
3 R u0 {1,S}
-4 *3 [H,C,O,N,S] u[1,2]
+4 *3 [H,C,O,N,S,Li] u[1,2]
""",
kinetics = None,
)
diff --git a/input/kinetics/families/Substitution_O/training/dictionary.txt b/input/kinetics/families/Substitution_O/training/dictionary.txt
index 42d84e28d9..b1d9aadddf 100644
--- a/input/kinetics/families/Substitution_O/training/dictionary.txt
+++ b/input/kinetics/families/Substitution_O/training/dictionary.txt
@@ -1844,3 +1844,31 @@ C2H6O2-4
9 H u0 p0 c0 {3,S}
10 H u0 p0 c0 {3,S}
+CH3LiO
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 *2 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+Li
+multiplicity 2
+1 *2 Li u1 p0 c0
+
+HLiO
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+C2H5LiO
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 *2 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
diff --git a/input/kinetics/families/Substitution_O/training/reactions.py b/input/kinetics/families/Substitution_O/training/reactions.py
index 65fba7f165..c4ae483ac1 100644
--- a/input/kinetics/families/Substitution_O/training/reactions.py
+++ b/input/kinetics/families/Substitution_O/training/reactions.py
@@ -1719,3 +1719,330 @@
""",
)
+entry(
+ index = 128,
+ label = "CH3LiO + C2H5-2 <=> C3H8O-6 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC + C[CH2] <=> [Li] + COCC
+TS method summary for TS2 in [Li]OC + C[CH2] <=> [Li] + COCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.95543900 -2.06606100 0.49168200
+C -1.75006400 0.40919300 0.35197900
+C -0.92556700 -0.39675200 -0.59963000
+O 0.88790900 -0.39946500 0.11588300
+C 1.47810800 0.86505900 -0.03509700
+H -1.29395600 1.37884800 0.56898500
+H -1.90037200 -0.11068200 1.30024000
+H -2.74501400 0.61653300 -0.07202800
+H -1.15395000 -1.45760200 -0.67306700
+H -0.66073800 0.05265400 -1.54957700
+H 1.04427800 1.60592100 0.65130900
+H 1.36341600 1.24189300 -1.06273700
+H 2.55152500 0.80698400 0.17628500
+
+1D rotors:
+pivots: [2, 3], dihedral: [6, 2, 3, 9], rotor symmetry: 3, max scan energy: 4.07 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 11], invalidation reason: Two consecutive points are inconsistent by more than 0.60 kJ/molTwo consecutive points are inconsistent by more than 0.75 kJ/molTwo consecutive points are inconsistent by more than 0.80 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 129,
+ label = "HLiO + H <=> H2O + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O + [H] <=> [Li] + O
+TS method summary for TS9 in [Li]O + [H] <=> [Li] + O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.28826489 0.18010119 0.00207350
+O -0.36733064 0.11184220 0.00745957
+H 0.39396705 -1.32898954 -0.00633395
+H -1.27901258 -0.17912694 0.00905353
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2114.547977695349 J/mol
+""",
+)
+
+entry(
+ index = 130,
+ label = "CH3LiO + H <=> CH4O-2 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC + [H] <=> [Li] + CO
+TS method summary for TS11 in [Li]OC + [H] <=> [Li] + CO:
+Methods that successfully generated a TS guess:
+user guess 0,user guess 0,
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.05286763 0.11494012 -0.00863872
+O 0.38320517 0.12959365 -0.00264163
+C -1.00062168 -0.00723588 -0.00489942
+H 0.96172040 -1.23025812 0.00873654
+H -1.46633645 0.98431418 -0.00871499
+H -1.35936775 -0.54162168 0.88336582
+H -1.35623697 -0.54719021 -0.89107706
+
+1D rotors:
+pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 0.65 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1321.823066484516 J/mol
+""",
+)
+
+entry(
+ index = 131,
+ label = "HLiO + CH3-2 <=> CH4O-3 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O + [CH3] <=> [Li] + CO
+TS method summary for TS12 in [Li]O + [CH3] <=> [Li] + CO:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li -0.28748200 -0.18010600 1.00319500
+O 0.86993900 0.39784300 -0.11608000
+C 2.59811800 -0.51057100 -0.06290500
+H 0.96229700 1.06152900 -0.80658800
+H 3.25030100 0.31559600 0.18187100
+H 2.64875300 -0.90201200 -1.06889700
+H 2.43978600 -1.23892300 0.72228500
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2046.4105178239631 J/mol
+""",
+)
+
+entry(
+ index = 132,
+ label = "HLiO + C2H5-2 <=> C2H6O-5 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]O + C[CH2] <=> [Li] + CCO
+TS method summary for TS15 in [Li]O + C[CH2] <=> [Li] + CCO:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -2.57304700 0.27516400 -0.65750400
+C 1.54543100 -0.31294900 -0.20991200
+C 0.50691500 0.68250500 0.19066600
+O -1.20609000 -0.34489700 0.18644900
+H 1.31703400 -0.75838900 -1.18091300
+H 2.53974800 0.15487200 -0.28938100
+H 1.63329600 -1.12303200 0.51949300
+H 0.22894600 1.43785900 -0.53575000
+H 0.48492400 1.02184600 1.21876200
+H -1.09958300 -1.00876300 0.87538500
+
+1D rotors:
+pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 5.59 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1614.986893512281 J/mol
+""",
+)
+
+entry(
+ index = 133,
+ label = "C2H5LiO + H <=> C2H6O-3 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OCC + [H] <=> [Li] + CCO
+TS method summary for TS16 in [Li]OCC + [H] <=> [Li] + CCO:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.49143616 0.55729277 -0.12525674
+C -1.41113872 0.44040349 -0.02571704
+C -0.33003762 -0.62547457 0.03698411
+O 0.94967788 -0.09370527 -0.11768223
+H -1.37208971 0.96882848 -0.98064514
+H -2.40427692 -0.00332329 0.08351568
+H -1.26743662 1.17043881 0.77319839
+H -0.49296294 -1.36694873 -0.75554854
+H -0.39930548 -1.16567232 0.99075815
+H 1.34235779 0.48281906 1.16520496
+
+1D rotors:
+pivots: [2, 3], dihedral: [5, 2, 3, 4], rotor symmetry: 3, max scan energy: 13.87 kJ/mol
+pivots: [3, 4], dihedral: [2, 3, 4, 1], rotor symmetry: 1, max scan energy: 0.52 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1.736364652060729e-05 J/mol
+""",
+)
+
+entry(
+ index = 134,
+ label = "CH3LiO + CH3-2 <=> C2H6O-4 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OC + [CH3] <=> [Li] + COC
+TS method summary for TS1 in [Li]OC + [CH3] <=> [Li] + COC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 6.51706400 -1.13632600 -3.21539400
+C 4.02423400 -1.41606000 -2.34418400
+O 5.56418700 -0.34050500 -2.05108800
+C 5.26882800 0.60085300 -1.05050100
+H 3.90830800 -1.82877700 -1.35110600
+H 4.26586000 -2.13817000 -3.11854700
+H 3.32573800 -0.64407500 -2.63764800
+H 4.99996100 0.11042200 -0.10400400
+H 4.43692100 1.25540800 -1.34741500
+H 6.14543300 1.23014000 -0.86797000
+
+1D rotors:
+* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 8], invalidation reason: Two consecutive points are inconsistent by more than 1.40 kJ/molTwo consecutive points are inconsistent by more than 1.52 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1526.5386694571223 J/mol
+""",
+)
+
+entry(
+ index = 135,
+ label = "C2H5LiO + CH3-2 <=> C3H8O-7 + Li",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')),
+ rank = 3,
+ longDesc =
+"""
+Training reaction from kinetics library: LithiumPrimaryKinetics
+Original entry: [Li]OCC + [CH3] <=> [Li] + COCC
+TS method summary for TS3 in [Li]OCC + [CH3] <=> [Li] + COCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li -2.74010800 -4.87944000 -2.74685100
+C -2.29023200 -1.71339600 -1.09005000
+C -3.11923600 -1.87939400 -2.35977600
+O -3.12657200 -3.21901700 -2.79202100
+C -4.17095700 -3.35427200 -4.36839000
+H -1.25332700 -2.01355600 -1.26099300
+H -2.69616100 -2.32265000 -0.27855700
+H -2.29596500 -0.66546600 -0.76876900
+H -4.14967400 -1.54173400 -2.17015500
+H -2.70920200 -1.23314600 -3.15098300
+H -3.61682000 -2.67724300 -5.00431900
+H -5.11687000 -2.99859300 -3.98292400
+H -4.16500100 -4.39266700 -4.68634200
+
+1D rotors:
+pivots: [2, 3], dihedral: [6, 2, 3, 4], rotor symmetry: 3, max scan energy: 15.23 kJ/mol
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.64 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1616.2708289398845 J/mol
+""",
+)
+
diff --git a/input/kinetics/families/Surface_Abstraction/groups.py b/input/kinetics/families/Surface_Abstraction/groups.py
index e7e7401231..f78b040d28 100644
--- a/input/kinetics/families/Surface_Abstraction/groups.py
+++ b/input/kinetics/families/Surface_Abstraction/groups.py
@@ -526,6 +526,48 @@
kinetics = None,
)
+entry(
+ index = 42,
+ label="*-CH-H",
+ group =
+"""
+1 *4 H u0 p0 c0 {2,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 *5 Xo u0 p0 c0 {2,S}
+4 R u0 px c0 {2,S}
+5 H u0 p0 c0 {2,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 43,
+ label="*=CH-H",
+ group =
+"""
+1 *4 H u0 p0 c0 {2,S}
+2 *3 C u0 p0 c0 {1,S} {3,D} {4,S}
+3 *5 Xo u0 p0 c0 {2,D}
+4 H u0 p0 c0 {2,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 44,
+ label="*-CH2-H",
+ group =
+"""
+1 *4 H u0 p0 c0 {2,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 *5 Xo u0 p0 c0 {2,S}
+4 H u0 px c0 {2,S}
+5 H u0 p0 c0 {2,S}
+""",
+ kinetics = None,
+)
+
+
tree(
"""
L1: Abstracting
@@ -544,7 +586,10 @@
L2: *R-H
L3: *C-H
L4: *-C-H
+ L5: *-CH-H
+ L6: *-CH2-H
L4: *=C-H
+ L5: *=CH-H
L4: *#C-H
L3: *N-H
L4: *-N-H
diff --git a/input/kinetics/families/Surface_Abstraction/rules.py b/input/kinetics/families/Surface_Abstraction/rules.py
index f06f481522..e14329048d 100644
--- a/input/kinetics/families/Surface_Abstraction/rules.py
+++ b/input/kinetics/families/Surface_Abstraction/rules.py
@@ -9,27 +9,19 @@
index = 1,
label = "Abstracting;Donating",
kinetics = SurfaceArrheniusBEP(
- A = (1.0e15, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0,
- alpha = 0,
- E0 = (80., 'kJ/mol'),
+ alpha = 0.37,
+ E0 = (99.3, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
-"Arrhenius preexponential values for surface recombination...reactions are, in the SI system,... 10^13 - 10^14 m2/mol/s ...for bimolecular reactions"
-from page 54 of "Silicon epitaxy"
-Author: Danilo Crippa; Daniel L Rode; Maurizio Masi
-Publisher: San Diego : Academic Press, 2001.
-Series: Semiconductors and semimetals, v. 72.
-
-Ea made up.
-
-CFG: I bumped the prefactor from E13 to E15. The Delgado mechanism has pre-exponential factors
-on the order of 1E17 for H abstraction. This rule is specific for non-H abstraction.
-There is no instance of non-H abstraction in Delgado, so I reduced it from 1E17 to 1E15. Completely arbitrary!
+These numbers for the general BEP are from the abstraction reaction of C-H to C.
+BEP values from "Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)", Kreitz et al., JACS Au, 2021, 1, 10, 1656-1673 DOI:10.1021/jacsau.1c00276
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
""",
)
@@ -37,18 +29,78 @@
index = 1,
label = "Abstracting;*R-H",
kinetics = SurfaceArrheniusBEP(
- A = (5.0e17, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0,
- alpha = 0.0, #0.26
- E0 = (40.0, 'kJ/mol'), #34.3
+ alpha = 0.37,
+ E0 = (99.3, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Made up""",
longDesc = u"""
-CFG increased the pre-exponential factor from 1E13, which is what we originally had,
-based upon the above citation, to 1E17, to bring it closer to the values in the
-Deutschmann_Ni (Delgado) mechanism
+These numbers for the general BEP are from the abstraction reaction of C-H to C.
+BEP values from "Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)", Kreitz et al., JACS Au, 2021, 1, 10, 1656-1673 DOI:10.1021/jacsau.1c00276
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
"""
)
+
+entry(
+ index = 3,
+ label = "O;*C-H",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha = 0.94,
+ E0 = (129.3, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+These numbers for the BEP are from the abstraction reaction of C-H to O.
+BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
+)
+
+entry(
+ index = 4,
+ label = "O;*OH",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha = 0.65,
+ E0 = (15.4, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+These numbers for the BEP are from the abstraction reaction of O-H to O.
+BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
+)
+
+entry(
+ index = 5,
+ label = "C;*C-H",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.37,
+ E0 = (99.3, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+These numbers for the general BEP are from the abstraction reaction of C-H to C.
+BEP values from "Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111)", Kreitz et al., JACS Au, 2021, 1, 10, 1656-1673 DOI:10.1021/jacsau.1c00276
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Abstraction/training/dictionary.txt b/input/kinetics/families/Surface_Abstraction/training/dictionary.txt
index 3cd99757ec..6f58ba98e0 100644
--- a/input/kinetics/families/Surface_Abstraction/training/dictionary.txt
+++ b/input/kinetics/families/Surface_Abstraction/training/dictionary.txt
@@ -40,22 +40,22 @@ CHX_4
2 *4 H u0 p0 {1,S}
3 *2 X u0 p0 {1,T}
-O*
+OX_1
1 *2 X u0 p0 c0 {2,D}
2 *1 O u0 p2 c0 {1,D}
-HCO*
+HCOX_3
1 O u0 p2 c0 {2,D}
2 *3 C u0 p0 c0 {1,D} {3,S} {4,S}
3 *4 H u0 p0 c0 {2,S}
4 *5 X u0 p0 c0 {2,S}
-OH*
+HOX_4
1 *1 O u0 p2 c0 {2,S} {3,S}
2 *4 H u0 p0 c0 {1,S}
3 *2 X u0 p0 c0 {1,S}
-CO*
+COX_5
1 O u0 p2 c0 {2,D}
2 *3 C u0 p0 c0 {1,D} {3,D}
3 *5 X u0 p0 c0 {2,D}
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Abstraction/training/reactions.py b/input/kinetics/families/Surface_Abstraction/training/reactions.py
index da2f0f3774..b37c3d90a0 100644
--- a/input/kinetics/families/Surface_Abstraction/training/reactions.py
+++ b/input/kinetics/families/Surface_Abstraction/training/reactions.py
@@ -74,7 +74,7 @@
entry(
index = 28,
- label = "HOX_3 + CX_1 <=> OX_5 + CHX_4 ",
+ label = "CX_1 + HOX_3 <=> CHX_4 + OX_5",
degeneracy = 1,
kinetics = SurfaceArrhenius(
A=(2.43E17, 'm^2/(mol*s)'),
@@ -95,7 +95,7 @@
entry(
index = 39,
- label = "O* + HCO* <=> OH* + CO*",
+ label = "OX_1 + HCOX_3 <=> HOX_4 + COX_5",
degeneracy = 1,
kinetics = SurfaceArrhenius(
A=(3.298e17, 'm^2/(mol*s)'),
@@ -104,14 +104,14 @@
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
- rank = 1,
+ rank = 3,
shortDesc = u"""Default""",
longDesc = u"""
Reaction 39 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d
A factor from paper / surface site density of Cu
-1.0e13 m^4/(mol^2 * s) / 2.943e‐5 mol/m^2 = 3.298e17 m^2/(mol*s)
+1.0e13 1/s / 2.943e‐5 mol/m^2 = 3.298e17 m^2/(mol*s)
""",
metal = "Cu",
)
diff --git a/input/kinetics/families/Surface_Abstraction_Beta/groups.py b/input/kinetics/families/Surface_Abstraction_Beta/groups.py
index 6fb03a36a9..c49b8b72cf 100755
--- a/input/kinetics/families/Surface_Abstraction_Beta/groups.py
+++ b/input/kinetics/families/Surface_Abstraction_Beta/groups.py
@@ -16,7 +16,7 @@
so k should be in (m2/mol/s).
"""
-template(reactants=["Combined", "Adsorbate1"], products=["Adsorbate2","Adsorbate3"], ownReverse=False)
+template(reactants=["Donating", "Abstracting"], products=["Adsorbate2","Adsorbate3"], ownReverse=False)
reverse = "Surface_Abstraction_reverse_Beta_vdW"
@@ -33,7 +33,7 @@
entry(
index = 1,
- label = "Combined",
+ label = "Donating",
group =
"""
1 *1 R!H u0 px c0 {2,S} {4,[D,T]}
@@ -46,18 +46,18 @@
entry(
index = 2,
- label="Adsorbate1",
+ label="Abstracting",
group =
"""
-1 *6 Xo u0 {2,D}
-2 *4 R!H u0 px c0 {1,D}
+1 *6 Xo u0 {2,[D,T,Q]}
+2 *4 R!H u0 px c0 {1,[D,T,Q]}
""",
kinetics = None,
)
entry(
index = 3,
- label = "C-H",
+ label = "R-C-H",
group =
"""
1 *1 R!H u0 px c0 {2,S} {4,[D,T]}
@@ -70,7 +70,7 @@
entry(
index = 4,
- label = "O-H",
+ label = "R-O-H",
group =
"""
1 *1 R!H u0 px c0 {2,S} {4,[D,T]}
@@ -92,13 +92,91 @@
kinetics = None,
)
+entry(
+ index = 6,
+ label = "C=*",
+ group =
+"""
+1 *4 C u0 p0 c0 {2,D}
+2 *6 Xo u0 p0 c0 {1,D}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 7,
+ label = "C#*",
+ group =
+"""
+1 *4 C u0 p0 c0 {2,T}
+2 *6 Xo u0 p0 c0 {1,T}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 8,
+ label = "C$*",
+ group =
+"""
+1 *4 C u0 p0 c0 {2,Q}
+2 *6 Xo u0 p0 c0 {1,Q}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 9,
+ label = "R-R-H",
+ group =
+"""
+1 *1 R!H u0 px c0 {2,S} {4,[D,T]}
+2 *2 R!H u0 px c0 {1,S} {3,S}
+3 *3 H u0 {2,S}
+4 *5 Xo u0 {1,[D,T]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 10,
+ label = "R-CH3",
+ group =
+"""
+1 *1 R!H u0 px c0 {2,S} {4,[D,T]}
+2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 *3 H u0 {2,S}
+4 *5 Xo u0 {1,[D,T]}
+5 H u0 {2,S}
+6 H u0 {2,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 11,
+ label = "C",
+ group =
+"""
+1 *4 C u0 px c0 {2,[D,T,Q]}
+2 *6 Xo u0 p0 c0 {1,[D,T,Q]}
+""",
+ kinetics = None,
+)
+
tree(
"""
-L1: Combined
- L2: C-H
- L2: O-H
-L1: Adsorbate1
+L1: Abstracting
+ L2: C
+ L3: C=*
+ L3: C#*
+ L3: C$*
L2: O
+L1: Donating
+ L2: R-R-H
+ L3: R-C-H
+ L4: R-CH3
+ L3: R-O-H
"""
)
diff --git a/input/kinetics/families/Surface_Abstraction_Beta/rules.py b/input/kinetics/families/Surface_Abstraction_Beta/rules.py
index 36a95db0cf..c2cfcf8b4f 100644
--- a/input/kinetics/families/Surface_Abstraction_Beta/rules.py
+++ b/input/kinetics/families/Surface_Abstraction_Beta/rules.py
@@ -8,9 +8,9 @@
entry(
index = 1,
- label = "Combined;Adsorbate1",
+ label = "Abstracting;Donating",
kinetics = SurfaceArrheniusBEP(
- A = (3.2e17, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0.,
alpha =0.94,
E0 = (129.3, 'kJ/mol'),
@@ -22,15 +22,15 @@
longDesc = u"""
These numbers for the general BEP are from the abstraction reaction of C-H to O.
BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u
-From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 3.16e-9 mol cm^-2 (Kreitz et al. 2021, DOI: 10.1021/jacsau.1c00276)
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
"""
)
entry(
index = 2,
- label = "C-H;O",
+ label = "O;R-C-H",
kinetics = SurfaceArrheniusBEP(
- A = (3.2e17, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0.,
alpha =0.94,
E0 = (129.3, 'kJ/mol'),
@@ -41,15 +41,15 @@
shortDesc = u"""Default""",
longDesc = u"""
BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u
-From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 3.16e-9 mol cm^-2 (Kreitz et al. 2021, DOI: 10.1021/jacsau.1c00276)
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
"""
)
entry(
index = 3,
- label = "O-H;O",
+ label = "O;R-O-H",
kinetics = SurfaceArrheniusBEP(
- A = (3.2e17, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0.,
alpha =0.65,
E0 = (15.4, 'kJ/mol'),
@@ -60,6 +60,6 @@
shortDesc = u"""Default""",
longDesc = u"""
BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u
-From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 3.16e-9 mol cm^-2 (Kreitz et al. 2021, DOI: 10.1021/jacsau.1c00276)
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
"""
-)
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Abstraction_Beta_double_vdW/groups.py b/input/kinetics/families/Surface_Abstraction_Beta_double_vdW/groups.py
index b95b8d08a8..0020d7fc50 100755
--- a/input/kinetics/families/Surface_Abstraction_Beta_double_vdW/groups.py
+++ b/input/kinetics/families/Surface_Abstraction_Beta_double_vdW/groups.py
@@ -16,7 +16,7 @@
so k should be in (m2/mol/s).
"""
-template(reactants=["Combined", "Adsorbate1"], products=["Adsorbate2","Adsorbate3"], ownReverse=False)
+template(reactants=["Abstracting", "Donating"], products=["Adsorbate2","Adsorbate3"], ownReverse=False)
reverse = "Surface_Abstraction_reverse_Beta_vdW"
@@ -33,11 +33,11 @@
entry(
index = 1,
- label = "Combined",
+ label = "Donating",
group =
"""
-1 *1 R!H u0 px cx {2,S} {4,S}
-2 *2 R!H u0 px cx {1,S} {3,S}
+1 *1 R!H u0 px cx {2,[S,D]} {4,S}
+2 *2 R!H u0 px cx {1,[S,D]} {3,S}
3 *3 R u0 {2,S}
4 *5 Xo u0 {1,S}
""",
@@ -46,7 +46,7 @@
entry(
index = 2,
- label="Adsorbate1",
+ label="Abstracting",
group =
"""
1 *6 Xo u0 {2,S}
@@ -57,11 +57,11 @@
entry(
index = 3,
- label = "C-H",
+ label = "R-C-H",
group =
"""
-1 *1 R!H u0 px cx {2,S} {4,S}
-2 *2 C u0 px cx {1,S} {3,S}
+1 *1 R!H u0 px cx {2,[S,D]} {4,S}
+2 *2 C u0 px cx {1,[S,D]} {3,S}
3 *3 H u0 {2,S}
4 *5 Xo u0 {1,S}
""",
@@ -70,7 +70,7 @@
entry(
index = 4,
- label = "O-H",
+ label = "R-O-H",
group =
"""
1 *1 R!H u0 px cx {2,S} {4,S}
@@ -93,12 +93,30 @@
kinetics = None,
)
+entry(
+ index = 6,
+ label = "R-CH3",
+ group =
+"""
+1 *1 R!H u0 px cx {2,S} {4,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 *3 H u0 {2,S}
+4 *5 Xo u0 {1,S}
+5 H u0 {2,S}
+6 H u0 {2,S}
+""",
+ kinetics = None,
+)
+
+
+
tree(
"""
-L1: Combined
- L2: C-H
- L2: O-H
-L1: Adsorbate1
+L1: Abstracting
L2: OH
+L1: Donating
+ L2: R-C-H
+ L3: R-CH3
+ L2: R-O-H
"""
)
diff --git a/input/kinetics/families/Surface_Abstraction_Beta_double_vdW/rules.py b/input/kinetics/families/Surface_Abstraction_Beta_double_vdW/rules.py
index 3eb9f75b52..93acdec533 100644
--- a/input/kinetics/families/Surface_Abstraction_Beta_double_vdW/rules.py
+++ b/input/kinetics/families/Surface_Abstraction_Beta_double_vdW/rules.py
@@ -8,9 +8,9 @@
entry(
index = 1,
- label = "Combined;Adsorbate1",
+ label = "Abstracting;Donating",
kinetics = SurfaceArrheniusBEP(
- A = (3.2e17, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0.,
alpha =0.68,
E0 = (106.1, 'kJ/mol'),
@@ -20,17 +20,16 @@
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
-These numbers for the general BEP are from the abstraction reaction of C-H to OH.
BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706
-From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 3.16e-9 mol cm^-2 (Kreitz et al. 2021, DOI: 10.1021/jacsau.1c00276)
-"""
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
)
entry(
index = 2,
- label = "C-H;OH",
+ label = "OH;R-C-H",
kinetics = SurfaceArrheniusBEP(
- A = (3.2e17, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0.,
alpha =0.68,
E0 = (106.1, 'kJ/mol'),
@@ -41,15 +40,15 @@
shortDesc = u"""Default""",
longDesc = u"""
BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706
-From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 3.16e-9 mol cm^-2 (Kreitz et al. 2021, DOI: 10.1021/jacsau.1c00276)
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
"""
)
entry(
index = 3,
- label = "O-H;OH",
+ label = "OH;R-O-H",
kinetics = SurfaceArrheniusBEP(
- A = (3.2e17, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0.,
alpha =0.02,
E0 = (1.9, 'kJ/mol'),
@@ -60,9 +59,6 @@
shortDesc = u"""Default""",
longDesc = u"""
BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706
-From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 3.16e-9 mol cm^-2 (Kreitz et al. 2021, DOI: 10.1021/jacsau.1c00276)
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
"""
-)
-
-
-
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Abstraction_Beta_vdW/groups.py b/input/kinetics/families/Surface_Abstraction_Beta_vdW/groups.py
new file mode 100755
index 0000000000..09b2237ed7
--- /dev/null
+++ b/input/kinetics/families/Surface_Abstraction_Beta_vdW/groups.py
@@ -0,0 +1,142 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Abstraction_Beta_vdW/groups"
+shortDesc = u""
+longDesc = u"""
+Surface abstraction of one atom to another adsorbate. The bond fission occurs not at the binding atom, but in the beta position of the adsorbate, that is the bond between Atom *2 and *3 is broken. Atom *1 binds to the surface (*5). A vdW species is formed. The bond order between *4 and the surface decreases. An example for this reaction is: COOH* + O* = OH* + CO2*. The bond between *2 and *3 must be single.
+
+
+ *1-*2--*3 *4 *1=*2 *3-*4
+ | || ----> : |
+~*5~ + ~*6~~ ~*5~ + ~*6~~
+
+The rate, which should be in mol/m2/s, will be given by k * (mol/m2) * (mol/m2)
+so k should be in (m2/mol/s).
+"""
+
+template(reactants=["Abstracting", "Donating"], products=["Adsorbate2","Adsorbate3"], ownReverse=False)
+
+reverse = "Surface_Abstraction_reverse_Beta_vdW"
+
+reactantNum=2
+productNum=2
+
+recipe(actions=[
+ ['FORM_BOND', '*3', 1, '*4'],
+ ['BREAK_BOND', '*1', 1, '*5'],
+ ['FORM_BOND', '*1', 0, '*5'],
+ ['CHANGE_BOND', '*1', 1, '*2'],
+ ['BREAK_BOND', '*2', 1, '*3'],
+ ['CHANGE_BOND', '*4',-1,'*6']
+])
+
+entry(
+ index = 1,
+ label = "Donating",
+ group =
+"""
+1 *1 R!H u0 px cx {2,S} {4,S}
+2 *2 R!H u0 px cx {1,S} {3,S}
+3 *3 R u0 {2,S}
+4 *5 Xo u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label="Abstracting",
+ group =
+"""
+1 *6 Xo u0 {2,D}
+2 *4 R!H u0 px cx {1,D}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "R-C-H",
+ group =
+"""
+1 *1 R!H u0 px cx {2,S} {4,S}
+2 *2 C u0 px cx {1,S} {3,S}
+3 *3 H u0 {2,S}
+4 *5 Xo u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "R-O-H",
+ group =
+"""
+1 *1 R!H u0 px cx {2,S} {4,S}
+2 *2 O u0 p2 cx {1,S} {3,S}
+3 *3 H u0 {2,S}
+4 *5 Xo u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "O",
+ group =
+"""
+1 *4 O u0 p2 c0 {2,D}
+2 *6 Xo u0 {1,D}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "R-CH3",
+ group =
+"""
+1 *1 R!H u0 px cx {2,S} {4,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 *3 H u0 {2,S}
+4 *5 Xo u0 {1,S}
+5 H u0 {2,S}
+6 H u0 {2,S}
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Abstracting
+ L2: O
+L1: Donating
+ L2: R-C-H
+ L3: R-CH3
+ L2: R-O-H
+"""
+)
+
+forbidden(
+ label = "Donating_Bidentate",
+ group =
+"""
+1 *1 R!H u0 px cx {2,S} {4,S}
+2 *2 R u0 px cx {1,S} {3,S}
+3 *3 R u0 {2,S}
+4 *5 Xo u0 {1,S}
+5 Xo u0
+"""
+)
+
+forbidden(
+ label="Abstracting_Bidentate",
+ group =
+"""
+1 *6 Xo u0 {2,D}
+2 *4 R!H u0 px cx {1,D}
+3 Xo u0
+"""
+)
+
diff --git a/input/kinetics/families/Surface_Abstraction_Beta_vdW/rules.py b/input/kinetics/families/Surface_Abstraction_Beta_vdW/rules.py
new file mode 100755
index 0000000000..09444ba85d
--- /dev/null
+++ b/input/kinetics/families/Surface_Abstraction_Beta_vdW/rules.py
@@ -0,0 +1,64 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Abstraction_Beta_vdW/rules"
+shortDesc = u""
+longDesc = u"""
+"""
+
+entry(
+ index = 1,
+ label = "Abstracting;Donating",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0.,
+ alpha =0.94,
+ E0 = (129.3, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
+)
+
+entry(
+ index = 2,
+ label = "O;R-C-H",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0.,
+ alpha =0.94,
+ E0 = (129.3, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
+
+entry(
+ index = 3,
+ label = "O;R-O-H",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0.,
+ alpha =0.65,
+ E0 = (15.4, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Abstraction_Beta_vdW/template.cdx b/input/kinetics/families/Surface_Abstraction_Beta_vdW/template.cdx
new file mode 100755
index 0000000000..3d5d9097d2
Binary files /dev/null and b/input/kinetics/families/Surface_Abstraction_Beta_vdW/template.cdx differ
diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/template.eps b/input/kinetics/families/Surface_Abstraction_Beta_vdW/template.eps
old mode 100644
new mode 100755
similarity index 84%
rename from input/kinetics/families/Surface_Dual_Adsorption_vdW/template.eps
rename to input/kinetics/families/Surface_Abstraction_Beta_vdW/template.eps
index cf40d48266..d478ef85d9
--- a/input/kinetics/families/Surface_Dual_Adsorption_vdW/template.eps
+++ b/input/kinetics/families/Surface_Abstraction_Beta_vdW/template.eps
@@ -1,765 +1,699 @@
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+-0.4 -0.4 sc LB whf}{Asc LB gs whf gr
+np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr
+np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr
+gs 3.6 12 sc gOv gr
+ZLB whf}{Asc gs -1 -1 sc gZLB gr
+gs 3.6 12 sc Cr whf gr
+gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st}
+{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc
+0 -1 M
+0 0 1 0 1 ac
+8 0 8 1 1 ac
+8 0 16 0 1 ac
+16 0 16 -1 1 ac
+SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl
+2 dv D sc
+1 0 M -1 0 l
+0 1 M 0 -1 l
+Ast}{XY D X Y dt 0 0 M SM cpt xl
+2 dv D sc
+1 0 M -1 0 l
+Ast}{4.5 Aos
+1 0 M -1 0 l
+0 1 M 0 -1 l
+2 0 M 0 0 2 0 360 arc
+Ast}{4.5 Aos
+1 0 M -1 0 l
+2 0 M 0 0 2 0 360 arc
+Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc
+0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos
+1 -1 M -1 -1 l
+0 2 M 0 -2 l
+Ast}{5 Aos
+1 -1 M -1 -1 l
+1 1 M -1 1 l
+0 2 M 0 -2 l
+Ast}{4.5 Aos
+1 0 M -1 0 l
+0 1 M 0 -1 l
+Ast}{4.5 Aos
+1 0 M -1 0 l
+Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr
+np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr
+gs 3.6 12 sc Cr whf gr
+ZLB blf}{Asc gs -1 -1 sc ZLB whf gr
+gs 3.6 12 sc Cr blf gr
+ZLB whf}{Asc LB gs whf gr
+np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr
+np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr
+np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf}
+{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach}
+}e 39 s g xc gr}ie}b/DS{np M l st}b
+/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a
+e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc
+o length 6 gt{P 6 g}{e P 8 dv}ie
+D lW 2 m lt{P lW 2 m}if
+0 e
+0 0
+3 -1 r s 3 1 r e s e
+0 0 M 1 0 l
+0 0 ap M 1 0 ap l
+e n e n
+0 0 ap M 1 0 ap l
+P P}b/DT{gs np PT SM st gr}b
+/NH{lW s D hS dv ru
+cvi D 0 eq{P 1}if/nH x
+D hS nH m s
+D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b
+/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np
+bW 2 dv/bd x
+lW 2 dv e D NH e{D bd M bd n l}for
+st gr}{gs 12 OB np
+lW 2 dv 0 xl NH 1 sc
+bW 2 dv wF m nH 1 a dv/bd x
+0 1 nH
+{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB
+np 0 lW 2 dv o o n M l bW 2 dv
+wF m o o l n l
+cp f gr}{P}{gs 12 OB/bL x
+bW 2 dv D lW lt{P lW}if/bd x np 0 0 M
+bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x
+bL nSq 2 m dv D sc
+nSq{.135 .667 .865 .667 1 0 rcurveto
+.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB
+np 0 lW 2 dv o o n M l bW 2 dv
+wF m o o l n l
+cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P}
+}o 1 g 1 s g e 2 4 gi al P
+5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b
+/ed{gs cpt np cw 2 dv 0 360 arc f gr}b
+/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit
+np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings
+g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT
+/FF/CR/SO/SI
+/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US
+mv 0 32 gi as P
+mv 32/Times-Roman findfont/Encoding get
+32 96 gi putinterval
+mv 39/quotesingle put
+mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis
+/dagger/daggerdbl
+/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown
+/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash
+/emdash
+/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis
+/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section
+/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered
+/macron
+/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph
+/periodcentered
+/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf
+/threequarters/questiondown
+/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla
+/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis
+/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply
+/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls
+/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla
+/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis
+/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide
+/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis
+mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{
+findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if
+D length dict/newdict x{
+1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if
+newdict 3 1 r put}{P P}ie}forall
+newdict/Encoding mv put
+fSt 8 fSt length 8 sub gi cvs length 8 add
+fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b
+/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{
+64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie
+D 4 -1 r e scalefont setfont m cpt P e M}b
+end
+%%EndProcSet
+
+%%EndProlog
+chemdict30 begin
+/cW 40 def
+/bW 80 def
+/lW 20 def
+/hS 54 def
+/sh true def
+724 SPe[
+/Helvetica
+fD
+/Times-Roman
+fD]/ft x
+2080 6760 M
+8500 6760 l
+8500 7720 l
+2080 7720 l
+cp
+clip
+np
+65535 65535 65535 sBg
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+20 D sl/lW x
+5577
+7156 M
+4871 7156 l
+st
+5015 7216 M
+5721 7216 l
+st
+gs
+20 sl
+5751 7166
+5751 7166 5751 7166 5576 7166 5751 7166 5751 7166 5551 7104 5576 7133 5576
+7166 5751 7166 5551 7104 5551 7104 4 5751 7166 129 Sp
+gr
+gs
+20 sl
+4841
+7206 4841 7206 4841 7206 5041 7268 4841 7206 4841 7206 5016 7219 5041 7268
+5041 7268 4841 7206 5016 7206 5016 7206 4 4841 7206 129 Sp
+gr
+gr
+0 4084
+7647 ts
+0 65535 65535 C
+64 10 0 tx
+(6)show
+0 10 0 tx
+(X)show
+gr
+0 2354 7047 ts
+65535 0 0 C
+-227.856 0 M
+64 10 0 tx
+(1)show
+0 10 0 tx
+(R)show
+gr
+0 3603 7611 ts
+0 0 0 C
+0 12 0 tx
+0 0 0 C
+(+)show
+gr
+0 2132 7647 ts
+65535 32896 0 C
+64 10 0 tx
+(5)show
+0 10 0 tx
+(X)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+2292
+7424 M
+2272 7424 l
+2272 7087 l
+2292 7087 l
+cp
+f
+gr
+0 7058 7587 ts
+0
+0 0 C
+0 12 0 tx
+0 0 0 C
+(+)show
+gr
+0 6299 7647 ts
+65535 32896 0 C
+64 10 0 tx
+(5)show
+0 10 0 tx
+(X)show
+gr
+0 8236 7623 ts
+0 65535 65535 C
+64 10 0 tx
+(6)show
+0 10 0 tx
+(X)show
+gr
+0 7738 7047 ts
+0 32896 0 C
+64 10 0 tx
+(3)show
+0 10 0 tx
+(R)show
+gr
+0 6521 7047 ts
+65535 0 0 C
+-227.856 0 M
+64 10 0 tx
+(1)show
+0 10 0 tx
+(R)show
+gr
+0 6772 7047 ts
+0 0 65535 C
+64 10 0 tx
+(2)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6737
+6931 M
+6737 6951 l
+6556 6951 l
+6556 6931 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40
+/cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6737 6988 M
+6737 7008 l
+6556 7008 l
+6556 6988 l
+cp
+f
+gr
+0 2607 7047 ts
+0 0 65535 C
+64 10 0 tx
+(2)show
+0 10 0 tx
+(R)show
+gr
+0 3042 7047 ts
+0 32896 0 C
+64 10 0 tx
+(3)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+3009
+6959 M
+3009 6979 l
+2870 6979 l
+2870 6959 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40
+/cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+2572 6959 M
+2572 6979 l
+2389 6979 l
+2389 6959 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0
+0 C
+np
+6439 7087 M
+6459 7087 l
+6459 7135 l
+6439 7135 l
+cp
+f
+gr
+gs
+20
+D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6439 7183 M
+6459 7183
+l
+6459 7231 l
+6439 7231 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6438 7280 M
+6458 7280 l
+6458 7328 l
+6438 7328 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6438
+7376 M
+6458 7376 l
+6458 7424 l
+6438 7424 l
+cp
+f
+gr
+0 4073 7047 ts
+65535 0 65535 C
+64 10 0 tx
+(4)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+4183
+7087 M
+4203 7087 l
+4207 7423 l
+4187 7423 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40
+/cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+4255 7087 M
+4275 7086 l
+4279 7422 l
+4259 7422 l
+cp
+f
+gr
+0 8225 7047 ts
+65535 0 65535 C
+64 10 0 tx
+(4)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+8187
+6959 M
+8187 6979 l
+8001 6979 l
+8001 6959 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40
+/cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+8372 7087 M
+8392 7087 l
+8395 7399 l
+8375 7399 l
+cp
+f
+gr
+gr
+end
+%%Trailer
+showpage
diff --git a/input/kinetics/families/Surface_DoubleBond_to_Bidentate/training/dictionary.txt b/input/kinetics/families/Surface_Abstraction_Beta_vdW/training/dictionary.txt
old mode 100644
new mode 100755
similarity index 100%
rename from input/kinetics/families/Surface_DoubleBond_to_Bidentate/training/dictionary.txt
rename to input/kinetics/families/Surface_Abstraction_Beta_vdW/training/dictionary.txt
diff --git a/input/kinetics/families/Surface_DoubleBond_to_Bidentate/training/reactions.py b/input/kinetics/families/Surface_Abstraction_Beta_vdW/training/reactions.py
old mode 100644
new mode 100755
similarity index 84%
rename from input/kinetics/families/Surface_DoubleBond_to_Bidentate/training/reactions.py
rename to input/kinetics/families/Surface_Abstraction_Beta_vdW/training/reactions.py
index 42b8ad19f1..08524dafb2
--- a/input/kinetics/families/Surface_DoubleBond_to_Bidentate/training/reactions.py
+++ b/input/kinetics/families/Surface_Abstraction_Beta_vdW/training/reactions.py
@@ -1,7 +1,7 @@
#!/usr/bin/env python
# encoding: utf-8
-name = "Surface_DoubleBond_to_Bidentate/training"
+name = "Surface_Abstraction_Beta_vdW/training"
shortDesc = u"Reaction kinetics used to generate rate rules"
longDesc = u"""
Put kinetic parameters for specific reactions in this file to use as a
diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py
index 10d0573d93..81ede9cb59 100644
--- a/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py
+++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py
@@ -35,7 +35,7 @@
"""
multiplicity [1]
1 *1 Xv u0 p0 c0
-2 *2 R u0 px cx {3,S}
+2 *2 R!H u0 px cx {3,S}
3 *3 R u0 px cx {2,S}
""",
# Note: shuold we restrict it so atoms *2 and *3 have no charge?
@@ -48,21 +48,8 @@
label = "Abstracting",
group =
"""
-1 *5 X u0 p0 c0 {2,S}
-2 *4 R ux px cx {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 3,
- label = "H-H",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 H u0 p0 c0 {3,S}
-3 *3 H u0 p0 c0 {2,S}
+1 *5 X u0 p0 c0 {2,S}
+2 *4 R!H ux px cx {1,S}
""",
kinetics = None,
)
@@ -588,7 +575,6 @@
tree(
"""
L1: Donating
- L2: H-H
L2: O-R
L3: O-H
L4: H2O
diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py
index 5e9623e43d..93303b330e 100644
--- a/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py
+++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py
@@ -12,14 +12,18 @@
index = 1,
label = "Donating;Abstracting",
kinetics = SurfaceArrheniusBEP(
- A = (1.0e13, 'm^2/(mol*s)'),
- n = 0,
- alpha = 0.5,
- E0 = (0, 'kcal/mol'),
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0.,
+ alpha =0.94,
+ E0 = (129.3, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
- longDesc = u"""Made up"""
+ longDesc = u"""
+These numbers for the general BEP are from the abstraction reaction of C-H to O.
+BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
)
diff --git a/input/kinetics/families/Surface_Abstraction_vdW/rules.py b/input/kinetics/families/Surface_Abstraction_vdW/rules.py
index dd35569bde..0002685b56 100644
--- a/input/kinetics/families/Surface_Abstraction_vdW/rules.py
+++ b/input/kinetics/families/Surface_Abstraction_vdW/rules.py
@@ -12,14 +12,18 @@
index = 1,
label = "AdsorbateVdW;Adsorbate1",
kinetics = SurfaceArrheniusBEP(
- A = (1.0e13, 'm^2/(mol*s)'),
- n = 0,
- alpha = 0.5,
- E0 = (0, 'kcal/mol'),
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0.,
+ alpha =0.94,
+ E0 = (129.3, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
- longDesc = u"""Made up"""
+ longDesc = u"""
+These numbers for the general BEP are from the abstraction reaction of C-H to O.
+BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u
+From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/groups.py b/input/kinetics/families/Surface_Addition_Single_vdW/groups.py
deleted file mode 100644
index 374adeb6c0..0000000000
--- a/input/kinetics/families/Surface_Addition_Single_vdW/groups.py
+++ /dev/null
@@ -1,649 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Surface_Addition_Single_vdW/groups"
-shortDesc = u""
-longDesc = u"""
-A single bonded surface species adding to a vdW double, triple, or quadruple bonded species and adsorbing to a surface.
-
-*2=*3 *4 *2-*3-*4
- : + | ----> | +
-~*1~ ~*5~ ~*1~ ~*5~
-
-The rate, which should be in mol/m2/s,
-will be given by k * (mol/m2) * (mol/m2)
-so k should be in (m2/mol/s).
-
-"""
-
-template(reactants=["AdsorbateVdW","Adsorbate1"], products=["VacantSite","Adsorbate2"], ownReverse=False)
-
-reverse = "Surface_Deletion_Single_vdW"
-
-reactantNum=2
-productNum=2
-
-recipe(actions=[
- ['CHANGE_BOND', '*1', 1, '*2'],
- ['CHANGE_BOND', '*2', -1, '*3'],
- ['FORM_BOND', '*3', 1, '*4'],
- ['BREAK_BOND', '*4', 1, '*5'],
-])
-
-entry(
- index = 1,
- label = "AdsorbateVdW",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 R!H u0 px cx {3,[D,T]}
-3 *3 R!H u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 2,
- label = "Adsorbate1",
- group =
-"""
-1 *5 Xo u0 p0 c0 {2,S}
-2 *4 R ux px cx {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 3,
- label = "H*",
- group =
-"""
-1 *5 Xo u0 p0 c0 {2,S}
-2 *4 H u0 p0 c0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 4,
- label = "O*",
- group =
-"""
-1 *5 Xo u0 p0 c0 {2,S}
-2 *4 O u0 px c0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 5,
- label = "HO*",
- group =
-"""
-1 *5 Xo u0 p0 c0 {2,S}
-2 *4 O u0 p2 c0 {1,S} {3,S}
-3 H u0 p0 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 6,
- label = "N*",
- group =
-"""
-1 *5 Xo u0 p0 c0 {2,S}
-2 *4 N u0 p1 c0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 7,
- label = "C*",
- group =
-"""
-1 *5 Xo u0 p0 c0 {2,S}
-2 *4 C u0 p0 c0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 8,
- label = "O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 px cx {3,D}
-3 *3 R!H u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 9,
- label = "C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 px cx {3,[D,T]}
-3 *3 R!H u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 10,
- label = "O=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 cx {3,D}
-3 *3 C u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 11,
- label = "O=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 12,
- label = "C=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 13,
- label = "CO2",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D} {4,D}
-3 *3 O u0 p2 c0 {2,D}
-4 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 14,
- label = "O=N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 15,
- label = "HONO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 H u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 20,
- label = "RONO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 R u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 21,
- label = "RNO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 27,
- label = "CC",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,[D,T]}
-3 *3 C u0 p0 c0 {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 28,
- label = "C=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 C u0 p0 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 29,
- label = "C#C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,T}
-3 *3 C u0 p0 c0 {2,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 30,
- label = "CN",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 px cx {3,[D,T]}
-3 *3 N u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 31,
- label = "C=N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 N u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 32,
- label = "C#N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 px cx {3,T}
-3 *3 N u0 px cx {2,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 33,
- label = "C=N-R",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 N u0 px c0 {2,D} {4,S}
-4 R u0 px c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 35,
- label = "RC#N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,T} {4,S}
-3 *3 N u0 p1 c0 {2,T}
-4 R u0 p0 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 38,
- label = "N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,[D,T]}
-3 *3 R!H u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 39,
- label = "N=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,D}
-3 *3 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 40,
- label = "NC",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,[D,T]}
-3 *3 C u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 41,
- label = "N=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,D}
-3 *3 C u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 42,
- label = "N#C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,T}
-3 *3 C u0 px cx {2,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 43,
- label = "R-N=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 C u0 p0 c0 {3,D}
-3 *2 N u0 px c0 {2,D} {4,S}
-4 R u0 px c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 45,
- label = "N#CR",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 C u0 p0 c0 {3,T} {4,S}
-3 *2 N u0 p1 c0 {2,T}
-4 R u0 p0 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 51,
- label = "ONOH",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 H u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 52,
- label = "ONOR",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 R u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 53,
- label = "ONR",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 N u0 p1 c0 {2,D} {4,S}
-4 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 59,
- label = "O=C=O",
- group =
-"""
-multiplicity [1]
-1 O u0 p2 c0 {3,D}
-2 *2 O u0 p2 c0 {3,D}
-3 *3 C u0 p0 c0 {1,D} {2,D}
-4 *1 Xv u0 p0 c0
-""",
- kinetics = None,
-)
-
-entry(
- index = 60,
- label = "HNO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 H u0 p0 c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 61,
- label = "2R-C=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 C u0 p0 c0 {2,D} {4,S} {5,S}
-4 R u0 px cx {3,S}
-5 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 62,
- label = "R=C=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 C u0 p0 c0 {2,D} {4,D}
-4 R!H u0 px cx {3,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 63,
- label = "NN",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,[D,T]}
-3 *3 N u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 64,
- label = "N=N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,D}
-3 *3 N u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 65,
- label = "N2",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 p1 c0 {3,T}
-3 *3 N u0 p1 c0 {2,T}
-""",
- kinetics = None,
-)
-
-tree(
-"""
-L1: AdsorbateVdW
- L2: O
- L3: O=C
- L4: O=C=O
- L3: O=O
- L3: O=N
- L4: RNO
- L5: RONO
- L6: HONO
- L5: HNO
- L2: C
- L3: C=O
- L4: 2R-C=O
- L4: R=C=O
- L5: CO2
- L3: CC
- L4: C=C
- L4: C#C
- L3: CN
- L4: C=N
- L5: C=N-R
- L4: C#N
- L5: RC#N
- L2: N
- L3: NC
- L4: N=C
- L5: R-N=C
- L4: N#C
- L5: N#CR
- L3: N=O
- L4: ONR
- L5: ONOR
- L6: ONOH
- L3: NN
- L4: N=N
- L4: N2
-
-L1: Adsorbate1
- L2: H*
- L2: O*
- L3: HO*
- L2: N*
- L2: C*
-"""
-)
-
-forbidden(
- label = "chargedBond",
- group =
-"""
-1 *2 R!H ux c[+1,-1] {2,[S,D,T]}
-2 *3 R!H ux c[+1,-1] {1,[S,D,T]}
-3 *1 Xv u0 p0 c0
-""",
- shortDesc = u"""""",
- longDesc =
-u"""
-The adsorbing molecule should not have a charge on the surface.
-""",
-)
diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/rules.py b/input/kinetics/families/Surface_Addition_Single_vdW/rules.py
deleted file mode 100644
index e20b710e75..0000000000
--- a/input/kinetics/families/Surface_Addition_Single_vdW/rules.py
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Surface_Addition_Single_vdW/rules"
-shortDesc = u""
-longDesc = u"""
-A single bonded surface species adding to a vdW double, triple, or quadruple bonded species and adsorbing to a surface.
-"""
-
-entry(
- index = 1,
- label = "AdsorbateVdW;Adsorbate1",
- kinetics = SurfaceArrheniusBEP(
- A = (1.0e13, 'm^2/(mol*s)'),
- n = 0,
- alpha = 0.5,
- E0 = (5, 'kcal/mol'),
- Tmin = (200, 'K'),
- Tmax = (3000, 'K'),
- ),
- rank = 0,
- shortDesc = u"""Default""",
- longDesc = u"""Made up"""
-)
diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/template.cdx b/input/kinetics/families/Surface_Addition_Single_vdW/template.cdx
deleted file mode 100644
index 0c5d04882d..0000000000
Binary files a/input/kinetics/families/Surface_Addition_Single_vdW/template.cdx and /dev/null differ
diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py
deleted file mode 100644
index 1f9311365b..0000000000
--- a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/groups.py
+++ /dev/null
@@ -1,641 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Surface_Adsorption_Abstraction_vdW/groups"
-shortDesc = u""
-longDesc = u"""
-Adsorbtion of a vdw species to the surface with a surface species.
-
-*2=*3 *4-*5 *2-*3-*5 *4
- : + | ----> | + ||
-~*1~ ~*6~ ~*1~~ ~*6~
-
-The rate, which should be in mol/m2/s,
-will be given by k * (mol/m2) * (mol/m2)
-so k should be in (m2/mol/s). We will use sticking coefficients.
-"""
-
-template(reactants=["AdsorbateVdW", "Adsorbate1"], products=["Adsorbate2","Adsorbate3"], ownReverse=False)
-
-reverse = "Surface_Desorption_Abstraction_vdW"
-
-reactantNum=2
-productNum=2
-
-recipe(actions=[
- ['CHANGE_BOND', '*2', -1, '*3'],
- ['CHANGE_BOND', '*1', 1, '*2'],
- ['BREAK_BOND', '*4', 1, '*5'],
- ['FORM_BOND', '*3', 1, '*5'],
- ['CHANGE_BOND', '*4', 1, '*6'],
-])
-
-entry(
- index = 1,
- label = "AdsorbateVdW",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 R!H ux px cx {3,[D,T]}
-3 *3 R!H ux px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 2,
- label="Adsorbate1",
- group =
-"""
-1 *6 Xo u0 p0 c0 {2,[S,D,T]}
-2 *4 R!H ux px cx {1,[S,D,T]} {3,S}
-3 *5 R ux px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 3,
- label="*C-R",
- group =
-"""
-1 *6 Xo u0 p0 c0 {2,[S,D,T]}
-2 *4 C ux px cx {1,[S,D,T]} {3,S}
-3 *5 R ux px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 4,
- label="*O-R",
- group =
-"""
-1 *6 Xo u0 p0 c0 {2,S}
-2 *4 O u0 p2 c0 {1,S} {3,S}
-3 *5 R ux px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 5,
- label="*C-H",
- group =
-"""
-1 *6 Xo u0 p0 c0 {2,S}
-2 *4 C u0 p0 c0 {1,S} {3,S}
-3 *5 H u0 p0 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 6,
- label="*N-R",
- group =
-"""
-1 *6 Xo u0 p0 c0 {2,[S,D]}
-2 *4 N ux px cx {1,[S,D]} {3,S}
-3 *5 R ux px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 8,
- label = "O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 px cx {3,D}
-3 *3 R!H u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 9,
- label = "C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 px cx {3,[D,T]}
-3 *3 R!H u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 10,
- label = "O=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 cx {3,D}
-3 *3 C u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 11,
- label = "O=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 12,
- label = "C=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 13,
- label = "CO2",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D} {4,D}
-3 *3 O u0 p2 c0 {2,D}
-4 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 14,
- label = "O=N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 15,
- label = "HONO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 H u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 20,
- label = "RONO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 R u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 21,
- label = "RNO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 27,
- label = "CC",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,[D,T]}
-3 *3 C u0 p0 c0 {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 28,
- label = "C=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 C u0 p0 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 29,
- label = "C#C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,T}
-3 *3 C u0 p0 c0 {2,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 30,
- label = "CN",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 px cx {3,[D,T]}
-3 *3 N u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 31,
- label = "C=N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 N u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 32,
- label = "C#N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 px cx {3,T}
-3 *3 N u0 px cx {2,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 33,
- label = "C=N-R",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 N u0 px c0 {2,D} {4,S}
-4 R u0 px c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 35,
- label = "RC#N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,T} {4,S}
-3 *3 N u0 p1 c0 {2,T}
-4 R u0 p0 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 38,
- label = "N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,[D,T]}
-3 *3 R!H u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 39,
- label = "N=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,D}
-3 *3 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 40,
- label = "NC",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,[D,T]}
-3 *3 C u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 41,
- label = "N=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,D}
-3 *3 C u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 42,
- label = "N#C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,T}
-3 *3 C u0 px cx {2,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 43,
- label = "R-N=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 C u0 p0 c0 {3,D}
-3 *2 N u0 px c0 {2,D} {4,S}
-4 R u0 px c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 45,
- label = "N#CR",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 C u0 p0 c0 {3,T} {4,S}
-3 *2 N u0 p1 c0 {2,T}
-4 R u0 p0 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 51,
- label = "ONOH",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 H u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 52,
- label = "ONOR",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 R u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 53,
- label = "ONR",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 N u0 p1 c0 {2,D} {4,S}
-4 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 59,
- label = "O=C=O",
- group =
-"""
-multiplicity [1]
-1 O u0 p2 c0 {3,D}
-2 *2 O u0 p2 c0 {3,D}
-3 *3 C u0 p0 c0 {1,D} {2,D}
-4 *1 Xv u0 p0 c0
-""",
- kinetics = None,
-)
-
-entry(
- index = 60,
- label = "HNO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 H u0 p0 c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 61,
- label = "2R-C=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 C u0 p0 c0 {2,D} {4,S} {5,S}
-4 R u0 px cx {3,S}
-5 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 62,
- label = "R=C=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 C u0 p0 c0 {2,D} {4,D}
-4 R!H u0 px cx {3,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 63,
- label = "NN",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,[D,T]}
-3 *3 N u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 64,
- label = "N=N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,D}
-3 *3 N u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 65,
- label = "N2",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 p1 c0 {3,T}
-3 *3 N u0 p1 c0 {2,T}
-""",
- kinetics = None,
-)
-
-tree(
-"""
-L1: AdsorbateVdW
- L2: O
- L3: O=C
- L4: O=C=O
- L3: O=O
- L3: O=N
- L4: RNO
- L5: RONO
- L6: HONO
- L5: HNO
- L2: C
- L3: C=O
- L4: 2R-C=O
- L4: R=C=O
- L5: CO2
- L3: CC
- L4: C=C
- L4: C#C
- L3: CN
- L4: C=N
- L5: C=N-R
- L4: C#N
- L5: RC#N
- L2: N
- L3: NC
- L4: N=C
- L5: R-N=C
- L4: N#C
- L5: N#CR
- L3: N=O
- L4: ONR
- L5: ONOR
- L6: ONOH
- L3: NN
- L4: N=N
- L4: N2
-
-L1: Adsorbate1
- L2: *C-R
- L3: *C-H
- L2: *O-R
- L2: *N-R
-"""
-)
-
-forbidden(
- label = "chargedBond",
- group =
-"""
-1 *2 R!H ux c[+1,-1] {2,[S,D,T]}
-2 *3 R!H ux c[+1,-1] {1,[S,D,T]}
-3 *1 Xv u0 p0 c0
-""",
- shortDesc = u"""""",
- longDesc =
-u"""
-The adsorbing molecule should not have a charge on the surface.
-""",
-)
diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py
deleted file mode 100644
index 357e7865f5..0000000000
--- a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/rules.py
+++ /dev/null
@@ -1,31 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Surface_Adsorption_Abstraction_vdW/rules"
-shortDesc = u""
-longDesc = u"""
-Adsorbtion of a vdw species to the surface with a surface species."""
-
-entry(
- index = 43,
- label = "AdsorbateVdW;Adsorbate1",
- kinetics = SurfaceArrheniusBEP(
- A = (1.845e16, 'm^2/(mol*s)'),
- n = 0,
- alpha = 0.42,
- E0 = (9.68543017, 'kcal/mol'),
- Tmin = (200, 'K'),
- Tmax = (3000, 'K'),
- ),
- rank = 0,
- shortDesc = u"""Default""",
- longDesc = u"""
-Reaction 43 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
-and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d
-
-E0 is Ea
-
-A factor from paper / surface site density of Cu
-5.43e11 m^4/(mol^2 * s) / 2.943e‐5 mol/m^2 = 1.845e16 m^2/(mol*s)
-"""
-)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.cdx b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.cdx
deleted file mode 100644
index c88859f671..0000000000
Binary files a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.cdx and /dev/null differ
diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/dictionary.txt
deleted file mode 100644
index b28f9b51d2..0000000000
--- a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/dictionary.txt
+++ /dev/null
@@ -1,42 +0,0 @@
-HCOOH*
-1 O u0 p2 c0 {3,S} {5,S}
-2 *2 O u0 p2 c0 {3,D}
-3 *3 C u0 p0 c0 {1,S} {2,D} {4,S}
-4 H u0 p0 c0 {3,S}
-5 H u0 p0 c0 {1,S}
-6 *1 X u0 p0 c0
-
-HCO*
-1 O u0 p2 c0 {2,D}
-2 *4 C u0 p0 c0 {1,D} {3,S} {4,S}
-3 *5 H u0 p0 c0 {2,S}
-4 *6 X u0 p0 c0 {2,S}
-
-CH3O2*
-1 O u0 p2 c0 {3,S} {6,S}
-2 *2 O u0 p2 c0 {3,S} {7,S}
-3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
-4 *5 H u0 p0 c0 {3,S}
-5 H u0 p0 c0 {3,S}
-6 H u0 p0 c0 {1,S}
-7 *1 X u0 p0 c0 {2,S}
-
-CO*
-1 O u0 p2 c0 {2,D}
-2 *4 C u0 p0 c0 {1,D} {3,D}
-3 *6 X u0 p0 c0 {2,D}
-
-CH2O*
-1 *3 C u0 p0 c0 {2,D} {3,S} {4,S}
-2 *2 O u0 p2 c0 {1,D}
-3 H u0 p0 c0 {1,S}
-4 H u0 p0 c0 {1,S}
-5 *1 X u0 p0 c0
-
-CH3O*
-1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
-2 *2 O u0 p2 c0 {1,S} {3,S}
-3 *1 X u0 p0 c0 {2,S}
-4 *5 H u0 p0 c0 {1,S}
-5 H u0 p0 c0 {1,S}
-6 H u0 p0 c0 {1,S}
diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/reactions.py
deleted file mode 100644
index 9ab134b3b0..0000000000
--- a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/training/reactions.py
+++ /dev/null
@@ -1,55 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Surface_Adsorption_Abstraction_vdW/training"
-shortDesc = u"Reaction kinetics used to generate rate rules"
-longDesc = u"""
-Put kinetic parameters for specific reactions in this file to use as a
-training set for generating rate rules to populate this kinetics family.
-"""
-
-entry(
- index = 43,
- label = "HCOOH* + HCO* <=> CH3O2* + CO*",
- kinetics = SurfaceArrhenius(
- A = (1.814e16, 'm^2/(mol*s)'),
- n = 0,
- Ea = (0.42, 'eV/molecule'),
- Tmin = (200, 'K'),
- Tmax = (3000, 'K'),
- ),
- rank = 10,
- shortDesc = u"""Default""",
- longDesc = u"""
-Reaction 43 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
-and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d
-
-A factor from paper / surface site density of Cu
-5.34e11 1/s / 2.943e‐5 mol/m^2 = 1.814e16 m^2/(mol*s)
-Erxn = -0.68 eV
-""",
- metal = "Cu",
-)
-
-entry(
- index = 44,
- label = "CH2O* + HCO* <=> CH3O* + CO*",
- kinetics = SurfaceArrhenius(
- A = (3.398e17, 'm^2/(mol*s)'),
- n = 0,
- Ea = (0.0, 'kcal/mol'),
- Tmin = (200, 'K'),
- Tmax = (3000, 'K'),
- ),
- rank = 10,
- shortDesc = u"""Default""",
- longDesc = u"""
-Reaction 44 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
-and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d
-
-A factor from paper / surface site density of Cu
-1.0e13 1/s / 2.943e‐5 mol/m^2 = 3.398e17 m^2/(mol*s)
-Erxn = -1.81 eV
-""",
- metal = "Cu",
-)
diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative/groups.py b/input/kinetics/families/Surface_Adsorption_Dissociative/groups.py
index 4ca9e8b95e..b7fcda06ee 100644
--- a/input/kinetics/families/Surface_Adsorption_Dissociative/groups.py
+++ b/input/kinetics/families/Surface_Adsorption_Dissociative/groups.py
@@ -197,6 +197,107 @@
kinetics = None,
)
+entry(
+ index = 15,
+ label = "C",
+ group =
+"""
+multiplicity [1]
+1 *1 C u0 p0 c0 {2,S}
+2 *2 R u0 {1,S}
+""",
+ kinetics = None,
+)
+
+
+entry(
+ index = 16,
+ label = "CH4",
+ group =
+"""
+multiplicity [1]
+1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 17,
+ label = "C2H6",
+ group =
+"""
+multiplicity [1]
+1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 *2 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 18,
+ label = "C3H8",
+ group =
+"""
+multiplicity [1]
+1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+4 *2 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 19,
+ label = "CH3OH",
+ group =
+"""
+multiplicity [1]
+1 O u0 p2 c0 {2,S} {6,S}
+2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 *2 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 20,
+ label = "C2H4",
+ group =
+"""
+multiplicity [1]
+1 *1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 *2 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+""",
+ kinetics = None,
+)
+
+
tree(
"""
L1: Adsorbate
@@ -209,7 +310,13 @@
L2: N
L3: N-C
L3: N-H
- L2: C-H
+ L2: C
+ L3: C-H
+ L4: CH4
+ L4: C2H6
+ L4: C3H8
+ L4: CH3OH
+ L4: C2H4
L1: VacantSite1
L1: VacantSite2
diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative/rules.py b/input/kinetics/families/Surface_Adsorption_Dissociative/rules.py
index 930d2e35bb..c6d9077753 100644
--- a/input/kinetics/families/Surface_Adsorption_Dissociative/rules.py
+++ b/input/kinetics/families/Surface_Adsorption_Dissociative/rules.py
@@ -10,39 +10,159 @@
index = 1,
label = "Adsorbate;VacantSite1;VacantSite2",
kinetics = StickingCoefficientBEP(
- A = 0.01,
+ A = 0.1,
n = 0,
- alpha = 0,
- E0 = (10, 'kcal/mol'),
+ alpha = 0.69,
+ E0 = (107.9, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
- longDesc = u"""Made up"""
+ longDesc = u"""Universal BEP relation for all metals from Wang et al. "Universal transition state scaling relations for (de)hydrogenation over transition metals", Physical chemistry chemical physics, 2011, 13, 20760-20765, DOI:10.1039/c1cp20547a."""
)
entry(
index = 2,
label = "H2;VacantSite1;VacantSite2",
kinetics = StickingCoefficientBEP(
- A = 0.01,
+ A = 0.1,
n = 0,
alpha = 0,
- E0 = (0., 'kJ/mol'),
+ E0 = (3.8, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 10,
shortDesc = u"""H2 dissociative adsorption""",
longDesc = u"""
- Micro-kinetic modeling of NH3 decomposition on Ni and its application to solid oxide fuel cells
- Deutschmann et al
- doi: 10.1016/j.ces.2011.07.007
+ Parameters are from Carvalho et al. "Microkinetic Modeling and Reduced Rate Expression of the Water–Gas Shift Reaction on Nickel", Ind. Eng. Chem. Res. 2018, 57, 31, 10269-10280, DOI:10.1021/acs.iecr.8b01957. Metal is Ni(111).
+ """
+)
- E0 is the paper's Ea
- This is R1
+entry(
+ index = 3,
+ label = "CH4;VacantSite1;VacantSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 1.51,
+ n = 0,
+ alpha =0.0,
+ E0 = (58.0, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""CH4 dissociative adsorption""",
+ longDesc = u"""
+Data from G.W. Cushing, J.K. Navin, S.B. Donald, L. Valdez, V. Johanek, I. Harrison "C-H Bond Activation of Light Alkanes on Pt(111): Dissociative Sticking Coefficients, Evans-Polanyi Relation, and Gas-Surface Energy Transfer" J. Phys. Chem. C, 2010, 114, 17222-17232, DOI:10.1021/jp105073.
+A (6.04) divided by 4 because of surface degeneracy for CH4
+"""
+)
- metal = 'Ni'
- """
+entry(
+ index = 4,
+ label = "C2H6;VacantSite1;VacantSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.342,
+ n = 0,
+ alpha =0.0,
+ E0 = (42.7, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""C2H6 dissociative adsorption""",
+ longDesc = u"""
+Data from G.W. Cushing, J.K. Navin, S.B. Donald, L. Valdez, V. Johanek, I. Harrison "C-H Bond Activation of Light Alkanes on Pt(111): Dissociative Sticking Coefficients, Evans-Polanyi Relation, and Gas-Surface Energy Transfer" J. Phys. Chem. C, 2010, 114, 17222-17232, DOI:10.1021/jp105073.
+A (2.05) divided by 6 because of surface degeneracy for C2H6
+"""
)
+
+entry(
+ index = 5,
+ label = "C3H8;VacantSite1;VacantSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.198,
+ n = 0,
+ alpha =0.0,
+ E0 = (33.6, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""C3H8 dissociative adsorption""",
+ longDesc = u"""
+Data from G.W. Cushing, J.K. Navin, S.B. Donald, L. Valdez, V. Johanek, I. Harrison "C-H Bond Activation of Light Alkanes on Pt(111): Dissociative Sticking Coefficients, Evans-Polanyi Relation, and Gas-Surface Energy Transfer" J. Phys. Chem. C, 2010, 114, 17222-17232, DOI:10.1021/jp105073.
+A (1.19) divided by 6 because of surface degeneracy for C3H8
+"""
+)
+
+entry(
+ index = 7,
+ label = "C-H;VacantSite1;VacantSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.1,
+ n = 0,
+ alpha = 0.69,
+ E0 = (107.9, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""Universal BEP relation for all metals from Wang et al. "Universal transition state scaling relations for (de)hydrogenation over transition metals", Physical chemistry chemical physics, 2011, 13, 20760-20765, DOI:10.1039/c1cp20547a."""
+)
+
+entry(
+ index = 7,
+ label = "O-H;VacantSite1;VacantSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.1,
+ n = 0,
+ alpha = 0.69,
+ E0 = (107.9, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""Universal BEP relation for all metals from Wang et al. "Universal transition state scaling relations for (de)hydrogenation over transition metals", Physical chemistry chemical physics, 2011, 13, 20760-20765, DOI:10.1039/c1cp20547a."""
+)
+
+entry(
+ index = 8,
+ label = "CH3OH;VacantSite1;VacantSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.033,
+ n = 0,
+ alpha =0.76,
+ E0 = (107.1, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""CH3OH dissociative adsorption""",
+ longDesc = u"""
+BEP relation for all metals (but only steps) from Wang et al. "Universal transition state scaling relations for (de)hydrogenation over transition metals", Physical chemistry chemical physics, 2011, 13, 20760-20765, DOI:10.1039/c1cp20547a.
+Divided by 3 because of surface degeneracy for CH3OH
+"""
+)
+
+entry(
+ index = 9,
+ label = "C2H4;VacantSite1;VacantSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.025,
+ n = 0,
+ alpha = 0.69,
+ E0 = (107.9, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""Universal BEP relation for all metals from Wang et al. "Universal transition state scaling relations for (de)hydrogenation over transition metals", Physical chemistry chemical physics, 2011, 13, 20760-20765, DOI:10.1039/c1cp20547a.
+Divided by 4 because of surface degeneracy for C2H4
+"""
+)
+
diff --git a/input/kinetics/families/Surface_Adsorption_Single/groups.py b/input/kinetics/families/Surface_Adsorption_Single/groups.py
index 1dfa19329c..b1c84cd7af 100644
--- a/input/kinetics/families/Surface_Adsorption_Single/groups.py
+++ b/input/kinetics/families/Surface_Adsorption_Single/groups.py
@@ -33,7 +33,7 @@
group =
"""
multiplicity [2]
-1 *1 R u1
+1 *1 [H,C,N,O,S,F,Cl,Br] u1
""",
kinetics = None,
)
@@ -214,7 +214,7 @@
L2: C
L3: C-H
L3: CH=O
- L3: CH2-H
+ L3: CH2-H
L2: N
L3: N=O
L2: O
diff --git a/input/kinetics/families/Surface_Bidentate_Dissociation/rules.py b/input/kinetics/families/Surface_Bidentate_Dissociation/rules.py
index 5b05d3f531..e646edb87d 100644
--- a/input/kinetics/families/Surface_Bidentate_Dissociation/rules.py
+++ b/input/kinetics/families/Surface_Bidentate_Dissociation/rules.py
@@ -12,14 +12,18 @@
A = (1.187E12, '1/s'),
n = 0.0,
alpha = 0.842,
- E0 = (34.82, 'kcal/mol'),
+ E0 = (145.69, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
-A and n factors are averages of training reactions 1-3 and the reverse direction of training reactions 4-7,
-and alpha and E0 are BEP parameters from training reactions 1-3 and the reverse of training reactions 4-7.
+A factors are averages of training reactions 1-4 and the reverse direction of training reactions 5-7,
+and alpha and E0 are BEP parameters from training reactions 1-4 and the reverse of training reactions 5-7.
+
+Details on the computational method to derive the rate constants for the BEP relation are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
"""
)
diff --git a/input/kinetics/families/Surface_Bidentate_Dissociation/template.cdx b/input/kinetics/families/Surface_Bidentate_Dissociation/template.cdx
index 4982377ef0..795314c2fd 100644
Binary files a/input/kinetics/families/Surface_Bidentate_Dissociation/template.cdx and b/input/kinetics/families/Surface_Bidentate_Dissociation/template.cdx differ
diff --git a/input/kinetics/families/Surface_Bidentate_Dissociation/template.eps b/input/kinetics/families/Surface_Bidentate_Dissociation/template.eps
index fac21fb566..1ec352d009 100644
--- a/input/kinetics/families/Surface_Bidentate_Dissociation/template.eps
+++ b/input/kinetics/families/Surface_Bidentate_Dissociation/template.eps
@@ -1,625 +1,681 @@
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%%Trailer
showpage
diff --git a/input/kinetics/families/Surface_Bidentate_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Bidentate_Dissociation/training/reactions.py
index 5222ebcdaf..390bb5b9fc 100644
--- a/input/kinetics/families/Surface_Bidentate_Dissociation/training/reactions.py
+++ b/input/kinetics/families/Surface_Bidentate_Dissociation/training/reactions.py
@@ -8,31 +8,24 @@
training set for generating rate rules to populate this kinetics family.
"""
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Surface_Bidentate_Dissociation/training"
-shortDesc = u"Reaction kinetics used to generate rate rules"
-longDesc = u"""
-Put kinetic parameters for specific reactions in this file to use as a
-training set for generating rate rules to populate this kinetics family.
-"""
-
entry(
index = 1,
label = "CC_2X <=> CX_3 + CX_4 ",
degeneracy = 1,
kinetics = SurfaceArrhenius(
- A=(2.202E12, '1/s'),
- n = 0.09,
- Ea=(103497.2, 'J/mol'),
+ A=(4.22E12, '1/s'),
+ n = 0.0,
+ Ea=(104, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank=8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
""",
metal = "Pt",
)
@@ -42,16 +35,19 @@
label = "CCH_2X <=> CX_3 + CHX_4",
degeneracy = 1,
kinetics = SurfaceArrhenius(
- A=(5.272E11, '1/s'),
+ A=(1.3E12, '1/s'),
n = 0.126,
- Ea=(76699.8, 'J/mol'),
+ Ea=(77, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank=8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
""",
metal = "Pt",
)
@@ -61,35 +57,41 @@
label = "HCCH_2X <=> CHX_3 + CHX_4",
degeneracy = 1,
kinetics = SurfaceArrhenius(
- A=(7.062E11, '1/s'),
- n = 0.320,
- Ea=(88220.0, 'J/mol'),
+ A=(7.93E12, '1/s'),
+ n = 0.0,
+ Ea=(90, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
- rank=10,
+ rank=8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
""",
metal = "Pt",
)
entry(
index = 4,
- label = "CHX_3 + CH2X_4 <=> HCCH2_2X",
+ label = "HCCH2_2X <=> CHX_3 + CH2X_4",
degeneracy = 1,
kinetics = SurfaceArrhenius(
- A=(4.256E17, 'm^2/(mol*s)'),
- n = 0.106,
- Ea=(138024.4, 'J/mol'),
+ A=(2.74E13, '1/s'),
+ n = 0.0,
+ Ea=(140, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank=8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
""",
metal = "Pt",
)
@@ -99,16 +101,19 @@
label = "CH2X_3 + CH2X_4 <=> H2CCH2_2X",
degeneracy = 1,
kinetics = SurfaceArrhenius(
- A=(1.161E19, 'm^2/(mol*s)'),
- n = 0.281,
- Ea=(152439.3, 'J/mol'),
+ A=(9.89E23, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(154, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank=8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
""",
metal = "Pt",
)
@@ -118,16 +123,19 @@
label = "CHX_3 + OX_4 <=> HCO_2X",
degeneracy = 1,
kinetics = SurfaceArrhenius(
- A=(6.922E17, 'm^2/(mol*s)'),
- n = 0.049,
- Ea=(142325.0, 'J/mol'),
+ A=(6.54E21, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(142, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank=8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
""",
metal = "Pt",
)
@@ -137,16 +145,19 @@
label = "CH2X_3 + OX_4 <=> H2CO_2X",
degeneracy = 1,
kinetics = SurfaceArrhenius(
- A=(1.174E18, 'm^2/(mol*s)'),
- n = 0.082,
- Ea=(114251.7, 'J/mol'),
+ A=(2.2E22, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(115, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank=8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
""",
metal = "Pt",
-)
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/groups.py
new file mode 100644
index 0000000000..a901917a7c
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/groups.py
@@ -0,0 +1,69 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_2F_Decomposition/groups"
+shortDesc = u""
+longDesc = u"""
+"""
+
+template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["FX","CO","ORROX"], ownReverse=False)
+
+reverse = "Surface_Carbonate_2F_Addition"
+
+#autoGenerated=True
+reactantNum=3
+productNum=3
+
+recipe(actions=[
+ ['BREAK_BOND', '*1', 1, '*4'],
+ ['BREAK_BOND', '*2', 1, '*3'],
+ ['CHANGE_BOND', '*1', 1, '*2'],
+ ['FORM_BOND', '*3', 1, '*5'],
+ ['FORM_BOND', '*4', 1, '*6'],
+])
+
+entry(
+ index = 1,
+ label = "CarbonateRing",
+ group =
+"""
+1 O u0 p2 {2,D}
+2 C u0 p0 {1,D} {3,S} {4,S}
+3 O u0 p2 {2,S} {5,S}
+4 O u0 p2 {2,S} {6,S}
+5 *1 R!H u0 px cx {6,[S,D]} {3,S} {8,S}
+6 *2 R!H u0 px cx {5,[S,D]} {4,S} {7,S}
+7 *3 F u0 p3 c0 {6,S}
+8 *4 F u0 p3 c0 {5,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "SurfaceSite1",
+ group =
+"""
+1 *5 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "SurfaceSite2",
+ group =
+"""
+1 *6 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+
+tree(
+"""
+L1: CarbonateRing
+L1: SurfaceSite1
+L1: SurfaceSite2
+"""
+)
diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/rules.py
new file mode 100644
index 0000000000..db2ca2390b
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/rules.py
@@ -0,0 +1,23 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_F_CO_Decomposition/rules"
+shortDesc = u""
+longDesc = u"""
+"""
+
+entry(
+ index = 1,
+ label = "CarbonateRing;SurfaceSite1;SurfaceSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.2,
+ n = 0,
+ alpha = 0,
+ E0 = (0, 'kcal/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/dictionary.txt
similarity index 100%
rename from input/kinetics/families/Surface_Addition_Single_vdW/training/dictionary.txt
rename to input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/dictionary.txt
diff --git a/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/reactions.py
new file mode 100644
index 0000000000..1a62231158
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_2F_Decomposition/training/reactions.py
@@ -0,0 +1,9 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_Deposition_vdW/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/groups.py
new file mode 100644
index 0000000000..76e420ecde
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/groups.py
@@ -0,0 +1,76 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_CO_2F_Decomposition/groups"
+shortDesc = u""
+longDesc = u"""
+"""
+
+template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["XF","XF-2","CO","ORRO"], ownReverse=False)
+
+reverse = "Surface_Carbonate_CO_2F_Addition"
+
+#autoGenerated=True
+reactantNum=3
+productNum=4
+irreversible=True
+
+recipe(actions=[
+ ['BREAK_BOND', '*2', 1, '*3'],
+ ['BREAK_BOND', '*2', 1, '*4'],
+ ['CHANGE_BOND', '*1', 1, '*2'],
+ ['LOSE_PAIR', '*1', '1'],
+ ['GAIN_PAIR', '*2', '1'],
+ ['BREAK_BOND', '*5', 1, '*7'],
+ ['BREAK_BOND', '*6', 1, '*8'],
+ ['FORM_BOND', '*7', 1, '*9'],
+ ['FORM_BOND', '*8', 1, '*10'],
+ ['CHANGE_BOND', '*3', 1, '*5'],
+ ['CHANGE_BOND', '*4', 1, '*6'],
+])
+
+entry(
+ index = 1,
+ label = "CarbonateRing",
+ group =
+"""
+1 *1 O u0 p2 {2,D}
+2 *2 C u0 p0 {1,D} {3,S} {4,S}
+3 *3 O u0 p2 {2,S} {5,S}
+4 *4 O u0 p2 {2,S} {6,S}
+5 *5 R!H u0 px cx {6,[S,D]} {3,S} {7,S}
+6 *6 R!H u0 px cx {5,[S,D]} {4,S} {8,S}
+7 *7 F u0 p3 c0 {5,S}
+8 *8 F u0 p3 c0 {6,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "SurfaceSite1",
+ group =
+"""
+1 *9 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "SurfaceSite2",
+ group =
+"""
+1 *10 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+
+tree(
+"""
+L1: CarbonateRing
+L1: SurfaceSite1
+L1: SurfaceSite2
+"""
+)
diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/rules.py
new file mode 100644
index 0000000000..115d2ae98a
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/rules.py
@@ -0,0 +1,23 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_CO_2F_Decomposition/rules"
+shortDesc = u""
+longDesc = u"""
+"""
+
+entry(
+ index = 1,
+ label = "CarbonateRing;SurfaceSite1;SurfaceSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.2,
+ n = 0,
+ alpha = 0,
+ E0 = (0, 'kcal/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/dictionary.txt
new file mode 100644
index 0000000000..98dff0f0d5
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/dictionary.txt
@@ -0,0 +1,136 @@
+H*
+1 *5 X u0 p0 c0 {2,S}
+2 *4 H u0 p0 c0 {1,S}
+
+CO2*
+1 O u0 p2 c0 {3,D}
+2 *2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,D} {2,D}
+4 *1 X u0 p0 c0
+
+X_5
+1 *5 X u0 p0 c0
+
+HCOO*
+1 *2 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 *4 H u0 p0 c0 {3,S}
+5 *1 X u0 p0 c0 {1,S}
+
+CH3O2*
+1 *4 O u0 p2 c0 {3,S} {6,S}
+2 *2 O u0 p2 c0 {3,S} {7,S}
+3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+7 *1 X u0 p0 c0 {2,S}
+
+CH2O*
+1 *2 O u0 p2 c0 {2,D}
+2 *3 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *1 X u0 p0 c0
+
+OH*
+1 *4 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 *5 X u0 p0 c0 {1,S}
+
+CH3O_1*
+1 *2 O u0 p2 c0 {2,S} {6,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 *4 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *1 X u0 p0 c0 {1,S}
+
+COOH*
+1 *3 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,S} {2,D} {5,S}
+4 *4 H u0 p0 c0 {1,S}
+5 *1 X u0 p0 c0 {3,S}
+
+CO2_2*
+1 O u0 p2 c0 {3,D}
+2 *3 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,D} {2,D}
+4 *1 X u0 p0 c0
+
+CH2O_2*
+1 *3 O u0 p2 c0 {2,D}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *1 X u0 p0 c0
+
+CH2OH*
+1 *3 O u0 p2 c0 {2,S} {5,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *4 H u0 p0 c0 {1,S}
+6 *1 X u0 p0 c0 {2,S}
+
+HCOOH*
+1 O u0 p2 c0 {3,S} {5,S}
+2 *2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {1,S}
+6 *1 X u0 p0 c0
+
+CH3O2_2*
+1 O u0 p2 c0 {3,S} {6,S}
+2 *2 O u0 p2 c0 {3,S} {7,S}
+3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 *4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+7 *1 X u0 p0 c0 {2,S}
+
+CH3O_5*
+1 *4 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *5 X u0 p0 c0 {1,S}
+
+H2COOCH3*
+1 *2 O u0 p2 c0 {2,S} {9,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+3 *4 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
+
+HCOOCH3*
+1 *2 O u0 p2 c0 {2,D}
+2 *3 C u0 p0 c0 {1,D} {3,S} {5,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0
+
+H2COOCH3_2*
+1 *2 O u0 p2 c0 {2,S} {9,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 *4 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
diff --git a/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/reactions.py
new file mode 100644
index 0000000000..1a62231158
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_CO_2F_Decomposition/training/reactions.py
@@ -0,0 +1,9 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_Deposition_vdW/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/groups.py
new file mode 100644
index 0000000000..f9c642d7a9
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/groups.py
@@ -0,0 +1,69 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_CO_Decomposition/groups"
+shortDesc = u""
+longDesc = u"""
+"""
+
+template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["CO","ORROX"], ownReverse=False)
+
+reverse = "Surface_Carbonate_CO_Addition"
+
+#autoGenerated=True
+reactantNum=3
+productNum=2
+
+recipe(actions=[
+ ['BREAK_BOND', '*2', 1, '*3'],
+ ['BREAK_BOND', '*2', 1, '*4'],
+ ['CHANGE_BOND', '*1', 1, '*2'],
+ ['FORM_BOND', '*3', 1, '*5'],
+ ['FORM_BOND', '*4', 1, '*6'],
+ ['LOSE_PAIR', '*1', '1'],
+ ['GAIN_PAIR', '*2', '1'],
+])
+
+entry(
+ index = 1,
+ label = "CarbonateRing",
+ group =
+"""
+1 *1 O u0 p2 {2,D}
+2 *2 C u0 p0 {1,D} {3,S} {4,S}
+3 *3 O u0 p2 {2,S} {5,S}
+4 *4 O u0 p2 {2,S} {6,S}
+5 R!H u0 px cx {6,[S,D]} {3,S}
+6 R!H u0 px cx {5,[S,D]} {4,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "SurfaceSite1",
+ group =
+"""
+1 *5 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 1,
+ label = "SurfaceSite2",
+ group =
+"""
+1 *6 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+
+tree(
+"""
+L1: CarbonateRing
+L1: SurfaceSite1
+L1: SurfaceSite2
+"""
+)
diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/rules.py
new file mode 100644
index 0000000000..4659e969fe
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/rules.py
@@ -0,0 +1,23 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_CO_Decomposition/rules"
+shortDesc = u""
+longDesc = u"""
+"""
+
+entry(
+ index = 1,
+ label = "CarbonateRing;SurfaceSite1;SurfaceSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.2,
+ n = 0,
+ alpha = 0,
+ E0 = (0, 'kcal/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/dictionary.txt
new file mode 100644
index 0000000000..98dff0f0d5
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/dictionary.txt
@@ -0,0 +1,136 @@
+H*
+1 *5 X u0 p0 c0 {2,S}
+2 *4 H u0 p0 c0 {1,S}
+
+CO2*
+1 O u0 p2 c0 {3,D}
+2 *2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,D} {2,D}
+4 *1 X u0 p0 c0
+
+X_5
+1 *5 X u0 p0 c0
+
+HCOO*
+1 *2 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 *4 H u0 p0 c0 {3,S}
+5 *1 X u0 p0 c0 {1,S}
+
+CH3O2*
+1 *4 O u0 p2 c0 {3,S} {6,S}
+2 *2 O u0 p2 c0 {3,S} {7,S}
+3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+7 *1 X u0 p0 c0 {2,S}
+
+CH2O*
+1 *2 O u0 p2 c0 {2,D}
+2 *3 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *1 X u0 p0 c0
+
+OH*
+1 *4 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 *5 X u0 p0 c0 {1,S}
+
+CH3O_1*
+1 *2 O u0 p2 c0 {2,S} {6,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 *4 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *1 X u0 p0 c0 {1,S}
+
+COOH*
+1 *3 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,S} {2,D} {5,S}
+4 *4 H u0 p0 c0 {1,S}
+5 *1 X u0 p0 c0 {3,S}
+
+CO2_2*
+1 O u0 p2 c0 {3,D}
+2 *3 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,D} {2,D}
+4 *1 X u0 p0 c0
+
+CH2O_2*
+1 *3 O u0 p2 c0 {2,D}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *1 X u0 p0 c0
+
+CH2OH*
+1 *3 O u0 p2 c0 {2,S} {5,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *4 H u0 p0 c0 {1,S}
+6 *1 X u0 p0 c0 {2,S}
+
+HCOOH*
+1 O u0 p2 c0 {3,S} {5,S}
+2 *2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {1,S}
+6 *1 X u0 p0 c0
+
+CH3O2_2*
+1 O u0 p2 c0 {3,S} {6,S}
+2 *2 O u0 p2 c0 {3,S} {7,S}
+3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 *4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+7 *1 X u0 p0 c0 {2,S}
+
+CH3O_5*
+1 *4 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *5 X u0 p0 c0 {1,S}
+
+H2COOCH3*
+1 *2 O u0 p2 c0 {2,S} {9,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+3 *4 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
+
+HCOOCH3*
+1 *2 O u0 p2 c0 {2,D}
+2 *3 C u0 p0 c0 {1,D} {3,S} {5,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0
+
+H2COOCH3_2*
+1 *2 O u0 p2 c0 {2,S} {9,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 *4 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
diff --git a/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/reactions.py
new file mode 100644
index 0000000000..1a62231158
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_CO_Decomposition/training/reactions.py
@@ -0,0 +1,9 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_Deposition_vdW/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/groups.py b/input/kinetics/families/Surface_Carbonate_Deposition/groups.py
new file mode 100644
index 0000000000..5ec536d11c
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_Deposition/groups.py
@@ -0,0 +1,67 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_Deposition/groups"
+shortDesc = u""
+longDesc = u"""
+"""
+
+template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["CarbonateXX","Unstaturate"], ownReverse=False)
+
+reverse = "Surface_Carbonate_Addition"
+
+#autoGenerated=True
+reactantNum=3
+productNum=2
+
+recipe(actions=[
+ ['BREAK_BOND', '*3', 1, '*5'],
+ ['BREAK_BOND', '*2', 1, '*4'],
+ ['FORM_BOND', '*1', 1, '*2'],
+ ['FORM_BOND', '*3', 1, '*6'],
+ ['CHANGE_BOND', '*4', 1, '*5'],
+])
+
+entry(
+ index = 1,
+ label = "CarbonateRing",
+ group =
+"""
+1 O u0 p2 {2,D}
+2 C u0 p0 {1,D} {3,S} {4,S}
+3 *2 O u0 p2 {2,S} {5,S}
+4 *3 O u0 p2 {2,S} {6,S}
+5 *4 R!H u0 px cx {6,[S,D]} {3,S}
+6 *5 R!H u0 px cx {5,[S,D]} {4,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "SurfaceSite1",
+ group =
+"""
+1 *1 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "SurfaceSite2",
+ group =
+"""
+1 *6 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+
+tree(
+"""
+L1: CarbonateRing
+L1: SurfaceSite1
+L1: SurfaceSite2
+"""
+)
diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/rules.py b/input/kinetics/families/Surface_Carbonate_Deposition/rules.py
new file mode 100644
index 0000000000..cef4557390
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_Deposition/rules.py
@@ -0,0 +1,23 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_Deposition/rules"
+shortDesc = u""
+longDesc = u"""
+"""
+
+entry(
+ index = 1,
+ label = "CarbonateRing;SurfaceSite1;SurfaceSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.2,
+ n = 0,
+ alpha = 0,
+ E0 = (0, 'kcal/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_Deposition/training/dictionary.txt
new file mode 100644
index 0000000000..98dff0f0d5
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_Deposition/training/dictionary.txt
@@ -0,0 +1,136 @@
+H*
+1 *5 X u0 p0 c0 {2,S}
+2 *4 H u0 p0 c0 {1,S}
+
+CO2*
+1 O u0 p2 c0 {3,D}
+2 *2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,D} {2,D}
+4 *1 X u0 p0 c0
+
+X_5
+1 *5 X u0 p0 c0
+
+HCOO*
+1 *2 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 *4 H u0 p0 c0 {3,S}
+5 *1 X u0 p0 c0 {1,S}
+
+CH3O2*
+1 *4 O u0 p2 c0 {3,S} {6,S}
+2 *2 O u0 p2 c0 {3,S} {7,S}
+3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+7 *1 X u0 p0 c0 {2,S}
+
+CH2O*
+1 *2 O u0 p2 c0 {2,D}
+2 *3 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *1 X u0 p0 c0
+
+OH*
+1 *4 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 *5 X u0 p0 c0 {1,S}
+
+CH3O_1*
+1 *2 O u0 p2 c0 {2,S} {6,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 *4 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *1 X u0 p0 c0 {1,S}
+
+COOH*
+1 *3 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,S} {2,D} {5,S}
+4 *4 H u0 p0 c0 {1,S}
+5 *1 X u0 p0 c0 {3,S}
+
+CO2_2*
+1 O u0 p2 c0 {3,D}
+2 *3 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,D} {2,D}
+4 *1 X u0 p0 c0
+
+CH2O_2*
+1 *3 O u0 p2 c0 {2,D}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *1 X u0 p0 c0
+
+CH2OH*
+1 *3 O u0 p2 c0 {2,S} {5,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *4 H u0 p0 c0 {1,S}
+6 *1 X u0 p0 c0 {2,S}
+
+HCOOH*
+1 O u0 p2 c0 {3,S} {5,S}
+2 *2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {1,S}
+6 *1 X u0 p0 c0
+
+CH3O2_2*
+1 O u0 p2 c0 {3,S} {6,S}
+2 *2 O u0 p2 c0 {3,S} {7,S}
+3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 *4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+7 *1 X u0 p0 c0 {2,S}
+
+CH3O_5*
+1 *4 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *5 X u0 p0 c0 {1,S}
+
+H2COOCH3*
+1 *2 O u0 p2 c0 {2,S} {9,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+3 *4 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
+
+HCOOCH3*
+1 *2 O u0 p2 c0 {2,D}
+2 *3 C u0 p0 c0 {1,D} {3,S} {5,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0
+
+H2COOCH3_2*
+1 *2 O u0 p2 c0 {2,S} {9,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 *4 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
diff --git a/input/kinetics/families/Surface_Carbonate_Deposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_Deposition/training/reactions.py
new file mode 100644
index 0000000000..1a62231158
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_Deposition/training/reactions.py
@@ -0,0 +1,9 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_Deposition_vdW/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/groups.py b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/groups.py
new file mode 100644
index 0000000000..edba36c3ec
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/groups.py
@@ -0,0 +1,72 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_F_CO_Decomposition/groups"
+shortDesc = u""
+longDesc = u"""
+"""
+
+template(reactants=["CarbonateRing","SurfaceSite1","SurfaceSite2"], products=["FX","CO","ORROX"], ownReverse=False)
+
+reverse = "Surface_Carbonate_F_CO_Addition"
+
+#autoGenerated=True
+reactantNum=3
+productNum=3
+
+recipe(actions=[
+ ['BREAK_BOND', '*2', 1, '*3'],
+ ['BREAK_BOND', '*2', 1, '*4'],
+ ['BREAK_BOND', '*6', 1, '*7'],
+ ['FORM_BOND', '*8', 1, '*7'],
+ ['FORM_BOND', '*3', 1, '*9'],
+ ['CHANGE_BOND', '*4', 1, '*6'],
+ ['CHANGE_BOND', '*1', 1, '*2'],
+ ['LOSE_PAIR', '*1', '1'],
+ ['GAIN_PAIR', '*2', '1'],
+])
+
+entry(
+ index = 1,
+ label = "CarbonateRing",
+ group =
+"""
+1 *1 O u0 p2 {2,D}
+2 *2 C u0 p0 {1,D} {3,S} {4,S}
+3 *3 O u0 p2 {2,S} {5,S}
+4 *4 O u0 p2 {2,S} {6,S}
+5 *5 R!H u0 px cx {6,[S,D]} {3,S}
+6 *6 R!H u0 px cx {5,[S,D]} {4,S} {7,S}
+7 *7 F u0 p3 c0 {6,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "SurfaceSite1",
+ group =
+"""
+1 *8 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "SurfaceSite2",
+ group =
+"""
+1 *9 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+
+tree(
+"""
+L1: CarbonateRing
+L1: SurfaceSite1
+L1: SurfaceSite2
+"""
+)
diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/rules.py b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/rules.py
new file mode 100644
index 0000000000..db2ca2390b
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/rules.py
@@ -0,0 +1,23 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_F_CO_Decomposition/rules"
+shortDesc = u""
+longDesc = u"""
+"""
+
+entry(
+ index = 1,
+ label = "CarbonateRing;SurfaceSite1;SurfaceSite2",
+ kinetics = StickingCoefficientBEP(
+ A = 0.2,
+ n = 0,
+ alpha = 0,
+ E0 = (0, 'kcal/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/dictionary.txt b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/dictionary.txt
new file mode 100644
index 0000000000..98dff0f0d5
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/dictionary.txt
@@ -0,0 +1,136 @@
+H*
+1 *5 X u0 p0 c0 {2,S}
+2 *4 H u0 p0 c0 {1,S}
+
+CO2*
+1 O u0 p2 c0 {3,D}
+2 *2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,D} {2,D}
+4 *1 X u0 p0 c0
+
+X_5
+1 *5 X u0 p0 c0
+
+HCOO*
+1 *2 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 *4 H u0 p0 c0 {3,S}
+5 *1 X u0 p0 c0 {1,S}
+
+CH3O2*
+1 *4 O u0 p2 c0 {3,S} {6,S}
+2 *2 O u0 p2 c0 {3,S} {7,S}
+3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+7 *1 X u0 p0 c0 {2,S}
+
+CH2O*
+1 *2 O u0 p2 c0 {2,D}
+2 *3 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *1 X u0 p0 c0
+
+OH*
+1 *4 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 *5 X u0 p0 c0 {1,S}
+
+CH3O_1*
+1 *2 O u0 p2 c0 {2,S} {6,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 *4 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *1 X u0 p0 c0 {1,S}
+
+COOH*
+1 *3 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,S} {2,D} {5,S}
+4 *4 H u0 p0 c0 {1,S}
+5 *1 X u0 p0 c0 {3,S}
+
+CO2_2*
+1 O u0 p2 c0 {3,D}
+2 *3 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,D} {2,D}
+4 *1 X u0 p0 c0
+
+CH2O_2*
+1 *3 O u0 p2 c0 {2,D}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *1 X u0 p0 c0
+
+CH2OH*
+1 *3 O u0 p2 c0 {2,S} {5,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *4 H u0 p0 c0 {1,S}
+6 *1 X u0 p0 c0 {2,S}
+
+HCOOH*
+1 O u0 p2 c0 {3,S} {5,S}
+2 *2 O u0 p2 c0 {3,D}
+3 *3 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {1,S}
+6 *1 X u0 p0 c0
+
+CH3O2_2*
+1 O u0 p2 c0 {3,S} {6,S}
+2 *2 O u0 p2 c0 {3,S} {7,S}
+3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 *4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+7 *1 X u0 p0 c0 {2,S}
+
+CH3O_5*
+1 *4 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *5 X u0 p0 c0 {1,S}
+
+H2COOCH3*
+1 *2 O u0 p2 c0 {2,S} {9,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+3 *4 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
+
+HCOOCH3*
+1 *2 O u0 p2 c0 {2,D}
+2 *3 C u0 p0 c0 {1,D} {3,S} {5,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0
+
+H2COOCH3_2*
+1 *2 O u0 p2 c0 {2,S} {9,S}
+2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 *4 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *1 X u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
diff --git a/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/reactions.py b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/reactions.py
new file mode 100644
index 0000000000..1a62231158
--- /dev/null
+++ b/input/kinetics/families/Surface_Carbonate_F_CO_Decomposition/training/reactions.py
@@ -0,0 +1,9 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Carbonate_Deposition_vdW/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
diff --git a/input/kinetics/families/Surface_Dissociation/groups.py b/input/kinetics/families/Surface_Dissociation/groups.py
index c55e59abc0..0fd579b26b 100644
--- a/input/kinetics/families/Surface_Dissociation/groups.py
+++ b/input/kinetics/families/Surface_Dissociation/groups.py
@@ -277,6 +277,45 @@
kinetics = None,
)
+entry(
+ index = 21,
+ label = "C-C",
+ group =
+"""
+1 *1 C u0 {2,S} {3,[S,D,T]}
+2 *2 C u0 {1,S}
+3 *3 Xo u0 {1,[S,D,T]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 22,
+ label = "CH2R",
+ group =
+"""
+1 *1 C u0 {2,S} {3,S} {4,S} {5,S}
+2 *2 H u0 {1,S}
+3 *3 Xo u0 {1,S}
+4 H u0 {1,S}
+5 R!H u0 px cx {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 23,
+ label = "CHR",
+ group =
+"""
+1 *1 C u0 {2,S} {3,D} {4,S}
+2 *2 H u0 {1,S}
+3 *3 Xo u0 {1,D}
+4 R!H u0 px cx {1,S}
+""",
+ kinetics = None,
+)
+
tree(
"""
@@ -287,8 +326,11 @@
L4: CH2
L4: CH3
L4: C-H_Bidentate
+ L4: CH2R
+ L4: CHR
L3: C-O
L4: C-OH
+ L3: C-C
L2: O
L3: O-H
L3: O-C
diff --git a/input/kinetics/families/Surface_Dissociation/rules.py b/input/kinetics/families/Surface_Dissociation/rules.py
index 23895d7faf..b84ec00e45 100644
--- a/input/kinetics/families/Surface_Dissociation/rules.py
+++ b/input/kinetics/families/Surface_Dissociation/rules.py
@@ -9,7 +9,7 @@
index = 1,
label = "Combined;VacantSite",
kinetics = SurfaceArrheniusBEP(
- A = (1.0e17, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0,
alpha = 0.84,
E0 = (44.25, 'kcal/mol'),
@@ -19,17 +19,10 @@
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
-"Arrhenius preexponential values for surface recombination...reactions
-are, in the SI system,... 10^13 - 10^14 m2/mol/s ...for bimolecular reactions"
-from page 54 of "Silicon epitaxy"
-Author: Danilo Crippa; Daniel L Rode; Maurizio Masi
-Publisher: San Diego : Academic Press, 2001.
-Series: Semiconductors and semimetals, v. 72.
-
E0 and alpha are taken from:
-"Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions" by Wang, ..., Norskov/ Catal. Lett (2011) 141:370-373.
-DOI 10.1007/s10562-010-0477-y
+"Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions" by Wang, ..., Norskov/ Catal. Lett (2011) 141:370-373, DOI: 10.1007/s10562-010-0477-y
(actual value for E0 was 1.92 eV.)
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
"""
)
@@ -37,10 +30,10 @@
index = 2,
label = "C-H_Bidentate;VacantSite",
kinetics = SurfaceArrheniusBEP(
- A = (7.250e16, 'm^2/(mol*s)'),
+ A = (1.36e18, 'm^2/(mol*s)'),
n = 0.0,
- alpha = 0.961,
- E0 = (22.37, 'kcal/mol'),
+ alpha = 0.85,
+ E0 = (65.61, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
@@ -51,3 +44,99 @@
parameters from training reactions 60-63. The A factor has been divided by 2 here to account for the degeneracies of the training reactions.
"""
)
+
+entry(
+ index = 3,
+ label = "C-O;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.77,
+ E0 = (142.8, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
+
+entry(
+ index = 4,
+ label = "C-H;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.57,
+ E0 = (75.3, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
+
+
+entry(
+ index = 5,
+ label = "O-H;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.26,
+ E0 = (73.3, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
+)
+
+entry(
+ index = 6,
+ label = "C-OH;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.58,
+ E0 = (117.7, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
+)
+
+entry(
+ index = 7,
+ label = "C-C;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.72,
+ E0 = (126.4, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt
index f6dc17fedd..48810eff9c 100644
--- a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt
+++ b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt
@@ -185,3 +185,51 @@ HCO_2X
3 O u0 p2 {1,S} {5,S}
4 *3 X u0 p0 {1,D}
5 X u0 p0 {3,S}
+
+
+XCXCH2_1
+1 C u0 p0 {2,S} {5,T}
+2 *1 C u0 p0 {1,S} {3,S} {4,S} {6,S}
+3 *2 H u0 p0 {2,S}
+4 H u0 p0 {2,S}
+5 X u0 p0 {1,T}
+6 *3 X u0 p0 {2,S}
+
+XCXCH_3
+1 C u0 p0 {2,S} {4,T}
+2 *1 C u0 p0 {1,S} {3,S} {5,D}
+3 H u0 p0 {2,S}
+4 X u0 p0 {1,T}
+5 *3 X u0 p0 {2,D}
+
+XCHXCH2_1
+1 *1 C u0 p0 {2,S} {3,S} {6,D}
+2 C u0 p0 {1,S} {4,S} {5,S} {7,S}
+3 *2 H u0 p0 {1,S}
+4 H u0 p0 {2,S}
+5 H u0 p0 {2,S}
+6 *3 X u0 p0 {1,D}
+7 X u0 p0 {2,S}
+
+XCXCH2_3
+1 *1 C u0 p0 {2,S} {5,T}
+2 C u0 p0 {1,S} {3,S} {4,S} {6,S}
+3 H u0 p0 {2,S}
+4 H u0 p0 {2,S}
+5 *3 X u0 p0 {1,T}
+6 X u0 p0 {2,S}
+
+XCHXCH_1
+1 *1 C u0 p0 {2,S} {3,S} {5,D}
+2 C u0 p0 {1,S} {4,S} {6,D}
+3 *2 H u0 p0 {1,S}
+4 H u0 p0 {2,S}
+5 *3 X u0 p0 {1,D}
+6 X u0 p0 {2,D}
+
+XCXCH_4
+1 *1 C u0 p0 {2,S} {4,T}
+2 C u0 p0 {1,S} {3,S} {5,D}
+3 H u0 p0 {2,S}
+4 *3 X u0 p0 {1,T}
+5 X u0 p0 {2,D}
diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py
index f8b5754454..1d43215879 100644
--- a/input/kinetics/families/Surface_Dissociation/training/reactions.py
+++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py
@@ -373,16 +373,21 @@
label = "HCCH2_2X + Ni_4 <=> HCCH_2X + HX_5",
degeneracy = 2,
kinetics = SurfaceArrhenius(
- A=(1.9460e16, 'm^2/(mol*s)'),
- n = 0.512,
- Ea=(69707.5, 'J/mol'),
+ A=(4.75e21, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(72, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank=8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
+A divided by 2 because of the degeneracy.
+
""",
metal = "Pt",
)
@@ -392,16 +397,20 @@
label = "H2CCH2_2X + Ni_4 <=> H2CCH_2X + HX_5",
degeneracy = 2,
kinetics = SurfaceArrhenius(
- A=(3.034e15, 'm^2/(mol*s)'),
- n = 0.661,
- Ea=(55411.0, 'J/mol'),
+ A=(2.225e21, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(59, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank=8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
+A divided by 2 because of the degeneracy.
""",
metal = "Pt",
)
@@ -411,16 +420,88 @@
label = "H2CO_2X + Ni_4 <=> HCO_2X + HX_5",
degeneracy = 2,
kinetics = SurfaceArrhenius(
- A=(1.438e17, 'm^2/(mol*s)'),
- n = 0.043,
- Ea=(1417.1, 'J/mol'),
+ A=(0.875e21, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(2, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank=8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
+A divided by 2 because of the degeneracy.
""",
metal = "Pt",
)
+
+entry(
+ index = 63,
+ label = "XCXCH_3 + HX_5 <=> XCXCH2_1 + Ni_4",
+ degeneracy = 2,
+ kinetics = SurfaceArrhenius(
+ A=(2.595e19, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(34, 'kJ/mol'),
+ Tmin = (298, 'K'),
+ Tmax = (2000, 'K'),
+ ),
+ rank=8,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
+A divided by 2 because of the degeneracy.
+""",
+ metal = "Pt",
+)
+
+entry(
+ index = 64,
+ label = "XCXCH_4 + HX_5 <=> XCHXCH_1 + Ni_4",
+ degeneracy = 2,
+ kinetics = SurfaceArrhenius(
+ A=(1.66e21, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(62, 'kJ/mol'),
+ Tmin = (298, 'K'),
+ Tmax = (2000, 'K'),
+ ),
+ rank=8,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
+A divided by 2 because of the degeneracy.
+""",
+ metal = "Pt",
+)
+
+entry(
+ index = 65,
+ label = "XCHXCH2_1 + Ni_4 <=> XCXCH2_3 + HX_5",
+ degeneracy = 1,
+ kinetics = SurfaceArrhenius(
+ A=(9.69e21, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(48, 'kJ/mol'),
+ Tmin = (298, 'K'),
+ Tmax = (2000, 'K'),
+ ),
+ rank=8,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
+""",
+ metal = "Pt",
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Dissociation_Beta/groups.py b/input/kinetics/families/Surface_Dissociation_Beta/groups.py
old mode 100644
new mode 100755
index d583e0e12b..bcbb85efda
--- a/input/kinetics/families/Surface_Dissociation_Beta/groups.py
+++ b/input/kinetics/families/Surface_Dissociation_Beta/groups.py
@@ -4,19 +4,17 @@
name = "Surface_Dissociation_Beta/groups"
shortDesc = u""
longDesc = u"""
-Surface bond fission of one species into two distinct adsorbates. The bond fission occurs not at the binding atom, but in the beta position of the adsorbate, that is the bond between Atom *2 and *3 is broken. Atom *1 is bonded to the surface (*4). The image below shows a double bond, but a triple bond is also possible. What matters is that the bond between *2 and *3 must be single.
+Surface bond fission of one species into two distinct adsorbates. The bond fission occurs not at the binding atom, but in the beta position of the adsorbate, that is the bond between Atom *2 and *3 is broken. Atom *1 binds to the surface (*4). The image below shows a double bond, but a triple bond is also possible. What matters is that the bond between *2 and *3 must be single.
- *2=*3 *4 *2-*3-*4
- | + | ----> || +
-~*1~ ~*5~ ~*1~ ~*5~
+ *1-*2--*3 *1=*2 *3
+ || ----> | |
+~*4~ + ~*5~~ ~*4~ + ~*5~~
-The rate, which should be in mol/m2/s,
-will be given by k * (mol/m2) * (mol/m2) * (mol/m3)
-so k should be in (m5/mol2/s). We will use sticking coefficients.
+The rate, which should be in mol/m2/s, so k should be in (m2/mol/s).
"""
-template(reactants=["Adsorbate1", "Adsorbate2"], products=["Adsorbate3","VacantSite"], ownReverse=False)
+template(reactants=["Combined", "VacantSite"], products=["Adsorbate1","Adsorbate2"], ownReverse=False)
reverse = "Surface_Association_Beta"
@@ -24,233 +22,134 @@
productNum=2
recipe(actions=[
- ['CHANGE_BOND', '*2', -1, '*3'],
+ ['FORM_BOND', '*3', 1, '*5'],
+ ['CHANGE_BOND', '*1', -1, '*4'],
['CHANGE_BOND', '*1', 1, '*2'],
- ['BREAK_BOND', '*4', 1, '*5'],
- ['FORM_BOND', '*3', 1, '*4'],
+ ['BREAK_BOND', '*2', 1, '*3']
])
entry(
index = 1,
- label = "Adsorbate1",
+ label = "Combined",
group =
"""
-1 *1 Xo ux p0 c0 {2,[S,D]}
-2 *2 R!H ux px cx {1,[S,D]} {3,[D,T]}
-3 *3 R!H ux px cx {2,[D,T]}
+1 *1 R!H u0 {2,S} {4,[D,T]}
+2 *2 R!H u0 {1,S} {3,S}
+3 *3 R u0 {2,S}
+4 *4 Xo u0 {1,[D,T]}
""",
kinetics = None,
)
entry(
index = 2,
- label="Adsorbate2",
+ label="VacantSite",
group =
"""
-1 *5 Xo ux px cx {2,S}
-2 *4 R ux px cx {1,S}
+1 *5 Xv u0
""",
kinetics = None,
)
entry(
index = 3,
- label = "*C",
+ label = "C-H",
group =
"""
-1 *1 Xo ux p0 c0 {2,[S,D]}
-2 *2 C ux px cx {1,[S,D]} {3,[D,T]}
-3 *3 R!H ux px cx {2,[D,T]}
+1 *1 R!H u0 {2,S} {4,[D,T]}
+2 *2 C u0 {1,S} {3,S}
+3 *3 H u0 {2,S}
+4 *4 Xo u0 {1,[D,T]}
""",
kinetics = None,
)
entry(
index = 4,
- label = "*-C=",
+ label = "O-H",
group =
"""
-1 *1 Xo ux p0 c0 {2,S}
-2 *2 C u0 p0 c0 {1,S} {3,D}
-3 *3 R!H ux px cx {2,D}
+1 *1 R!H u0 {2,S} {4,[D,T]}
+2 *2 O u0 {1,S} {3,S}
+3 *3 H u0 {2,S}
+4 *4 Xo u0 {1,[D,T]}
""",
kinetics = None,
)
-
entry(
index = 5,
- label = "*-C=O",
+ label = "R-H",
group =
"""
-1 *1 Xo ux p0 c0 {2,S}
-2 *2 C u0 p0 c0 {1,S} {3,D}
-3 *3 O ux px cx {2,D}
+1 *1 R!H u0 {2,S} {4,[D,T]}
+2 *2 R!H u0 {1,S} {3,S}
+3 *3 H u0 {2,S}
+4 *4 Xo u0 {1,[D,T]}
""",
kinetics = None,
)
entry(
index = 6,
- label = "*-C=C",
+ label = "CH3",
group =
"""
-1 *1 Xo ux p0 c0 {2,S}
-2 *2 C u0 p0 c0 {1,S} {3,D}
-3 *3 C u0 p0 c0 {2,D}
+1 *1 R!H u0 px cx {2,S} {6,[D,T]}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 *3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *4 Xo u0 p0 c0 {1,[D,T]}
""",
kinetics = None,
)
entry(
index = 7,
- label = "*-C#",
- group =
-"""
-1 *1 Xo ux p0 c0 {2,S}
-2 *2 C u0 p0 c0 {1,S} {3,T}
-3 *3 C ux px cx {2,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 8,
- label="H-*",
- group =
-"""
-1 *5 Xo u0 p0 c0 {2,S}
-2 *4 H u0 p0 c0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 9,
- label="O-*",
- group =
-"""
-1 *5 Xo u0 p0 c0 {2,S}
-2 *4 O u0 p2 c0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 10,
- label="C-*",
- group =
-"""
-1 *5 Xo u0 p0 c0 {2,S}
-2 *4 C u0 p0 c0 {1,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 11,
- label = "*-C",
- group =
-"""
-1 *1 Xo ux p0 c0 {2,S}
-2 *2 C ux px cx {1,S} {3,[D,T]}
-3 *3 R!H ux px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 12,
- label = "*=C",
- group =
-"""
-1 *1 Xo ux p0 c0 {2,D}
-2 *2 C ux px cx {1,D} {3,D}
-3 *3 R!H ux px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 13,
- label = "*=C=C",
+ label = "CR-H",
group =
"""
-1 *1 Xo ux p0 c0 {2,D}
-2 *2 C ux px cx {1,D} {3,D}
-3 *3 C ux px cx {2,D}
+1 *1 R!H u0 {2,S} {4,D}
+2 *2 C u0 {1,S} {3,S} {5,S}
+3 *3 H u0 {2,S}
+4 *4 Xo u0 {1,D}
+5 R!H u0 {2,S}
""",
kinetics = None,
)
-entry(
- index = 14,
- label = "*=C=O",
- group =
+tree(
"""
-1 *1 Xo u0 p0 c0 {2,D}
-2 *2 C u0 px c0 {1,D} {3,D}
-3 *3 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 15,
- label = "*N",
- group =
+L1: Combined
+ L2: R-H
+ L3: CR-H
+ L3: C-H
+ L4: CH3
+ L3: O-H
+L1: VacantSite
"""
-1 *1 Xo ux p0 c0 {2,S}
-2 *2 N ux px cx {1,S} {3,D}
-3 *3 R!H ux px cx {2,D}
-""",
- kinetics = None,
)
-entry(
- index = 16,
- label = "*-N=N",
+forbidden(
+ label = "R-C",
group =
"""
-1 *1 Xo ux p0 c0 {2,S}
-2 *2 N ux px cx {1,S} {3,D}
-3 *3 N ux px cx {2,D}
+1 *1 R!H u0 {2,S} {4,[D,T]}
+2 *2 R!H u0 {1,S} {3,S}
+3 *3 C u0 px cx {2,S}
+4 *4 Xo u0 {1,[D,T]}
""",
- kinetics = None,
)
-entry(
- index = 17,
- label = "*-N=NH",
+forbidden(
+ label = "Bidentate",
group =
"""
-1 *1 Xo u0 p0 c0 {2,S}
-2 *2 N u0 p1 c0 {1,S} {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 H u0 p0 c0 {3,S}
-""",
- kinetics = None,
-)
-
-
-tree(
-"""
-L1: Adsorbate1
- L2: *C
- L3: *-C
- L4: *-C=
- L5: *-C=O
- L5: *-C=C
- L4: *-C#
- L3: *=C
- L4: *=C=C
- L4: *=C=O
- L2: *N
- L3: *-N=N
- L4: *-N=NH
-L1: Adsorbate2
- L2: H-*
- L2: O-*
- L2: C-*
+1 *1 R!H u0 {2,S} {4,[D,T]}
+2 *2 R!H u0 {1,S} {3,S}
+3 *3 R u0 {2,S}
+4 *4 Xo u0 {1,[D,T]}
+5 Xo u0
"""
)
diff --git a/input/kinetics/families/Surface_Dissociation_Beta/rules.py b/input/kinetics/families/Surface_Dissociation_Beta/rules.py
old mode 100644
new mode 100755
index 88327c7a4b..21fa41d8de
--- a/input/kinetics/families/Surface_Dissociation_Beta/rules.py
+++ b/input/kinetics/families/Surface_Dissociation_Beta/rules.py
@@ -7,25 +7,60 @@
"""
entry(
- index = 29,
- label = "Adsorbate1;Adsorbate2",
+ index = 1,
+ label = "Combined;VacantSite",
kinetics = SurfaceArrheniusBEP(
- A = (3.048e17, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0.,
- alpha = 0.54,
- E0 = (20.9850987, 'kcal/mol'),
+ alpha =0.84,
+ E0 = (185.1, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
-Reaction 29 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
-and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d
+E0 and alpha are taken from:
+"Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions" by Wang, ..., Norskov/ Catal. Lett (2011) 141:370-373, DOI: 10.1007/s10562-010-0477-y
+(actual value for E0 was 1.92 eV.)
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
-E0 is Ea
+entry(
+ index = 2,
+ label = "C-H;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0.,
+ alpha =0.58,
+ E0 = (112.9, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 6 for oxygenates for 3x3 cell size from "A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies" Jonathan E. Sutton, Dionisios G. Vlachos, ACS Catal., 2012, 2, 1624-1634, DOI:10.1021/cs3003269.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
-A factor from paper / surface site density of Cu
-8.971e12 m^4/(mol^2 * s) / 2.943e‐5 mol/m^2 = 3.048e17 m^2/(mol*s)
+entry(
+ index = 3,
+ label = "O-H;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0.,
+ alpha =0.26,
+ E0 = (73.3, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
"""
)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Dissociation_Beta/template.cdx b/input/kinetics/families/Surface_Dissociation_Beta/template.cdx
old mode 100644
new mode 100755
index fec8e122e7..45e6948a85
Binary files a/input/kinetics/families/Surface_Dissociation_Beta/template.cdx and b/input/kinetics/families/Surface_Dissociation_Beta/template.cdx differ
diff --git a/input/kinetics/families/Surface_Dissociation_Beta/template.eps b/input/kinetics/families/Surface_Dissociation_Beta/template.eps
old mode 100644
new mode 100755
index 4251b8615c..f3b0b5c95f
--- a/input/kinetics/families/Surface_Dissociation_Beta/template.eps
+++ b/input/kinetics/families/Surface_Dissociation_Beta/template.eps
@@ -1,603 +1,610 @@
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+ rad 2 m 0 xl 180 ro SA DA}b/Aeq{Y X at ro XY/rad x
+rev{1 -1 sc}if
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+gs/Helvetica findfont[1 0 0 -1 0 0]makefont 5.5 scalefont setfont
+D stringwidth P 2 dv D 1 a/rad x
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+X Y 2 dv X Y lp ac
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+np X Y s Y 2 dv
+Y pA D neg arcn st}{Rc SM st}{X lW 2 dv a lW -2 dv M
+rO D rl
+X lW 2 dv a rO a Y lW 2 dv a rO a l
+rO lW -2 dv a Y lW 2 dv a rO a l
+lW -2 dv Y lW 2 dv a l
+0 Y l X Y l X 0 l cp f
+0 0 M
+0 Y l
+X Y l
+X 0 l cp
+SM st}{Rr SM st}{rO Y M rO rO xl
+0 Y X Y rO ac
+X Y X 0 rO ac
+X 0 0 0 rO ac
+rO neg D xl X Y 0 Y rO ac
+cp f
+Rr st}{Ac st}{OrA gAc}{Ov st}{OrA 1 .4 sc gOv}{Asc LB whf}{Asc gLB}
+{Asc gs gLB gr
+-1 -1 sc LB whf}{Asc gs gLB gr
+-0.4 -0.4 sc LB whf}{Asc LB gs whf gr
+np -0.4 -0.4 sc gLB}{Asc DLB -1 -1 sc DLB gs whf gr
+np 90 ro gs gDLB gr -1 -1 sc gDLB}{Asc gs -1 -1 sc ZLB whf gr
+gs 3.6 12 sc gOv gr
+ZLB whf}{Asc gs -1 -1 sc gZLB gr
+gs 3.6 12 sc Cr whf gr
+gZLB}{0 0 M X Y l SM st}{bW sl 0 0 M X Y l SM st}
+{dL 0 0 M X Y l SM st}{OrA 1 16 dv D sc
+0 -1 M
+0 0 1 0 1 ac
+8 0 8 1 1 ac
+8 0 16 0 1 ac
+16 0 16 -1 1 ac
+SM st}{XY D 0 0 dt X Y dt}{XY 2 dv X Y dt}{XY D X Y dt 0 0 M SM cpt xl
+2 dv D sc
+1 0 M -1 0 l
+0 1 M 0 -1 l
+Ast}{XY D X Y dt 0 0 M SM cpt xl
+2 dv D sc
+1 0 M -1 0 l
+Ast}{4.5 Aos
+1 0 M -1 0 l
+0 1 M 0 -1 l
+2 0 M 0 0 2 0 360 arc
+Ast}{4.5 Aos
+1 0 M -1 0 l
+2 0 M 0 0 2 0 360 arc
+Ast}{2.25 Ath}{1.5 Ath}{1 Ath}{2.25 Aeq}{1.5 Aeq}{1 Aeq}{OrA 1 16 dv D sc
+0 -1 M 0 0 l 16 0 l 16 -1 l SM st}{5 Aos
+1 -1 M -1 -1 l
+0 2 M 0 -2 l
+Ast}{5 Aos
+1 -1 M -1 -1 l
+1 1 M -1 1 l
+0 2 M 0 -2 l
+Ast}{4.5 Aos
+1 0 M -1 0 l
+0 1 M 0 -1 l
+Ast}{4.5 Aos
+1 0 M -1 0 l
+Ast}{gRc}{gRr}{Rc blf}{Rr blf}{Ac blf}{Ov blf}{Asc DLB -1 -1 sc DLB gs whf gr
+np 90 ro DLB -1 -1 sc DLB blf}{Asc gs -1 -1 sc ZLB blf gr
+gs 3.6 12 sc Cr whf gr
+ZLB blf}{Asc gs -1 -1 sc ZLB whf gr
+gs 3.6 12 sc Cr blf gr
+ZLB whf}{Asc LB gs whf gr
+np -0.4 -0.4 sc LB blf}{Asc LB gs f gr gs SM st gr
+np -0.4 -0.4 sc LB whf}{Asc LB blf}{Asc LB gs f gr gs SM st gr
+np -1 -1 sc LB whf}{Ac whf}{OrA gAc}{Ac blf}{Ov whf}
+{OrA 1 .4 sc gOv}{Ov blf}{(Rac)Ach}{(Abs)Ach}{(Rel)Ach}
+}e 39 s g xc gr}ie}b/DS{np M l st}b
+/DD{gs dL DS gr}b/DB{gs 12 OB bW sl np 0 0 M 0 l st gr}b/ap{e 3 ix a
+e 2 ix a}b/PT{D 2 4 gi al P OP D 1 sc
+o length 6 gt{P 6 g}{e P 8 dv}ie
+D lW 2 m lt{P lW 2 m}if
+0 e
+0 0
+3 -1 r s 3 1 r e s e
+0 0 M 1 0 l
+0 0 ap M 1 0 ap l
+e n e n
+0 0 ap M 1 0 ap l
+P P}b/DT{gs np PT SM st gr}b
+/NH{lW s D hS dv ru
+cvi D 0 eq{P 1}if/nH x
+D hS nH m s
+D 0 lt{P .1 s nH dv}{nH 2 a dv D 0 xl 2 m s nH dv}ie}b
+/Bd{D type/arraytype ne{bs e g}if{{P}{{{DS}{DD}{gs 12 OB np
+bW 2 dv/bd x
+lW 2 dv e D NH e{D bd M bd n l}for
+st gr}{gs 12 OB np
+lW 2 dv 0 xl NH 1 sc
+bW 2 dv wF m nH 1 a dv/bd x
+0 1 nH
+{D 1 a bd m o o M n l}for SM st gr}{P}{DB}{gs 12 OB
+np 0 lW 2 dv o o n M l bW 2 dv
+wF m o o l n l
+cp f gr}{P}{gs 12 OB/bL x
+bW 2 dv D lW lt{P lW}if/bd x np 0 0 M
+bL bd 4 m dv ru 2 o o lt{e}if P cvi/nSq x
+bL nSq 2 m dv D sc
+nSq{.135 .667 .865 .667 1 0 rcurveto
+.135 -.667 .865 -.667 1 0 rcurveto}rp SM st gr}{gs 12 OB
+np 0 lW 2 dv o o n M l bW 2 dv
+wF m o o l n l
+cp SM lW 0.8 m sl st gr}{P}{4 2 r gs OP/rad x 1 SA DA gr}{P}
+}o 1 g 1 s g e 2 4 gi al P
+5 -1 r xc}{al P 8 ix 1 eq{DD}{DS}ie 5 -1 r 2 eq{DB}{DS}ie P}{DT}}o 0 g g xc}b
+/ed{gs cpt np cw 2 dv 0 360 arc f gr}b
+/SPe{gs 0 e xl 1 1 S dv D n sc CMT currentmatrix P lW sl 4.0 setmiterlimit
+np}b/ws{Wd 0 32 4 -1 roll widthshow}b/blank/Times-Roman findfont/CharStrings
+g/space g d/mv 256 array d/NUL/SOH/STX/ETX/EOT/ENQ/ACK/BEL/BS/HT/LF/VT
+/FF/CR/SO/SI
+/DLE/DC1/DC2/DC3/DC4/NAK/SYN/ETB/CAN/EM/SUB/ESC/FS/GS/RS/US
+mv 0 32 gi as P
+mv 32/Times-Roman findfont/Encoding get
+32 96 gi putinterval
+mv 39/quotesingle put
+mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis
+/dagger/daggerdbl
+/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown
+/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash
+/emdash
+/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis
+/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section
+/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered
+/macron
+/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph
+/periodcentered
+/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf
+/threequarters/questiondown
+/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla
+/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis
+/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply
+/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls
+/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla
+/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis
+/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide
+/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis
+mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{
+findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if
+D length dict/newdict x{
+1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if
+newdict 3 1 r put}{P P}ie}forall
+newdict/Encoding mv put
+fSt 8 fSt length 8 sub gi cvs length 8 add
+fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b
+/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{
+64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie
+D 4 -1 r e scalefont setfont m cpt P e M}b
+end
+%%EndProcSet
+
+%%EndProlog
+chemdict30 begin
+/cW 40 def
+/bW 80 def
+/lW 20 def
+/hS 54 def
+/sh true def
+720 SPe[
+/Helvetica
+fD
+/Times-Roman
+fD]/ft x
+2080 6720 M
+8020 6720 l
+8020 7680 l
+2080 7680 l
+cp
+clip
+np
+65535 65535 65535 sBg
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+20 D sl/lW x
+5577
+7156 M
+4871 7156 l
+st
+5015 7216 M
+5721 7216 l
+st
+gs
+20 sl
+5751 7166
+5751 7166 5751 7166 5576 7166 5751 7166 5751 7166 5551 7104 5576 7133 5576
+7166 5751 7166 5551 7104 5551 7104 4 5751 7166 129 Sp
+gr
+gs
+20 sl
+4841
+7206 4841 7206 4841 7206 5041 7268 4841 7206 4841 7206 5016 7219 5041 7268
+5041 7268 4841 7206 5016 7206 5016 7206 4 4841 7206 129 Sp
+gr
+gr
+0 4084
+7600 ts
+65535 32896 0 C
+64 10 0 tx
+(5)show
+0 10 0 tx
+(X)show
+gr
+0 2354 7000 ts
+65535 0 0 C
+-227.856 0 M
+64 10 0 tx
+(1)show
+0 10 0 tx
+(R)show
+gr
+0 3603 7563 ts
+0 0 0 C
+0 12 0 tx
+0 0 0 C
+(+)show
+gr
+0 2132 7600 ts
+65535 0 65535 C
+64 10 0 tx
+(4)show
+0 10 0 tx
+(X)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+2328
+7376 M
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+2308 7040 l
+2328 7040 l
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+gr
+gs
+20 D sl/lW x
+40
+/cW x
+80 /bW x
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+np
+2256 7376 M
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+2236 7040 l
+2256 7040 l
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+gr
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+0 0 0 C
+0 12 0 tx
+0 0 0 C
+(+)show
+gr
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+(4)show
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+(X)show
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+(5)show
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+gr
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+(3)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+7903
+7377 M
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+7884 7040 l
+7904 7040 l
+cp
+f
+gr
+0 6524 7006 ts
+65535 0 0 C
+-227.856 0 M
+64 10 0 tx
+(1)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6462
+7382 M
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+6442 7046 l
+6462 7046 l
+cp
+f
+gr
+0 6775 7006 ts
+0
+0 65535 C
+64 10 0 tx
+(2)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
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+np
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+6889 M
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+6559 6909 l
+6559 6889 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40
+/cW x
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+np
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+6559 6947 l
+cp
+f
+gr
+0 2607 7000 ts
+0 0 65535 C
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+(2)show
+0 10 0 tx
+(R)show
+gr
+0 3042 7000 ts
+0 32896 0 C
+64 10 0 tx
+(3)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+3009
+6912 M
+3009 6932 l
+2870 6932 l
+2870 6912 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40
+/cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+2572 6912 M
+2572 6932 l
+2389 6932 l
+2389 6912 l
+cp
+f
+gr
+gr
+end
+%%Trailer
+showpage
diff --git a/input/kinetics/families/Surface_Dissociation_Beta/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_Beta/training/dictionary.txt
old mode 100644
new mode 100755
diff --git a/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py
old mode 100644
new mode 100755
index 1289683c2a..e45ac42031
--- a/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py
+++ b/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py
@@ -8,50 +8,3 @@
training set for generating rate rules to populate this kinetics family.
"""
-entry(
- index = 27,
- label = "CO* + H* <=> COH* + Cu",
- degeneracy = 1,
- kinetics = SurfaceArrhenius(
- A = (3.799e17, 'm^2/(mol*s)'),
- n = 0.,
- Ea = (2.26, 'eV/molecule'),
- Tmin = (298, 'K'),
- Tmax = (2000, 'K'),
- ),
- rank = 10,
- shortDesc = u"""Default""",
- longDesc = u"""
-Reaction 27 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
-and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/c s200055d
-
-A factor from paper / surface site density of Cu
-1.118e13 1/s / 2.943e‐5 mol/m^2 = 3.799e17 m^2/(mol*s)
-Erxn = 1.15 eV
-""",
- metal = "Cu",
-)
-
-entry(
- index = 29,
- label = "HCO* + H* <=> HCOH* + Cu",
- degeneracy = 4,
- kinetics = SurfaceArrhenius(
- A = (3.048e17, 'm^2/(mol*s)'),
- n = 0.,
- Ea = (0.91, 'eV/molecule'),
- Tmin = (298, 'K'),
- Tmax = (2000, 'K'),
- ),
- rank = 10,
- shortDesc = u"""Default""",
- longDesc = u"""
-Reaction 29 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
-and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/c s200055d
-
-A factor from paper / surface site density of Cu
-8.971e12 1/s / 2.943e‐5 mol/m^2 = 3.048e17 m^2/(mol*s)
-Erxn = 0.09 eV
-""",
- metal = "Cu",
-)
diff --git a/input/kinetics/families/Surface_Dissociation_Beta_vdW/groups.py b/input/kinetics/families/Surface_Dissociation_Beta_vdW/groups.py
new file mode 100755
index 0000000000..586e86d219
--- /dev/null
+++ b/input/kinetics/families/Surface_Dissociation_Beta_vdW/groups.py
@@ -0,0 +1,132 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Dissociation_Beta_vdW/groups"
+shortDesc = u""
+longDesc = u"""
+Surface bond fission of one species into two adsorbates. The bond fission occurs not at the binding atom, but in the beta position of the adsorbate, that is the bond between Atom *2 and *3 is broken. Molecule *1-2 forms a vdW bond to the surface (*4). The bond between *2 and *3 must be single.
+
+
+ *1-*2--*3 *1=*2 *3
+ | ----> : |
+~*4~ + ~*5~~ ~*4~ + ~*5~~
+
+The rate should be in mol/m2/s, so k should be in (m2/mol/s).
+"""
+
+template(reactants=["Combined", "VacantSite"], products=["Adsorbate1","Adsorbate2"], ownReverse=False)
+
+reverse = "Surface_Association_Beta_vdW"
+
+reactantNum=2
+productNum=2
+
+recipe(actions=[
+ ['FORM_BOND', '*3', 1, '*5'],
+ ['BREAK_BOND', '*1', 1, '*4'],
+ ['FORM_BOND', '*1', 0, '*4'],
+ ['CHANGE_BOND', '*1', 1, '*2'],
+ ['BREAK_BOND', '*2', 1, '*3']
+])
+
+entry(
+ index = 1,
+ label = "Combined",
+ group =
+"""
+1 *1 R!H u0 px cx {2,S} {4,S}
+2 *2 R!H u0 px cx {1,S} {3,S}
+3 *3 R u0 {2,S}
+4 *4 Xo u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label="VacantSite",
+ group =
+"""
+1 *5 Xv u0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 3,
+ label = "R-H",
+ group =
+"""
+1 *1 R!H u0 {2,S} {4,S}
+2 *2 R!H u0 {1,S} {3,S}
+3 *3 H u0 {2,S}
+4 *4 Xo u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "C-H",
+ group =
+"""
+1 *1 R!H u0 {2,S} {4,S}
+2 *2 C u0 {1,S} {3,S}
+3 *3 H u0 {2,S}
+4 *4 Xo u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "CH3",
+ group =
+"""
+1 *1 R!H u0 px cx {2,S} {6,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 *3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *4 Xo u0 p0 c0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "O-H",
+ group =
+"""
+1 *1 R!H u0 {2,S} {4,S}
+2 *2 O u0 px {1,S} {3,S}
+3 *3 H u0 {2,S}
+4 *4 Xo u0 {1,S}
+""",
+ kinetics = None,
+)
+
+
+tree(
+"""
+L1: Combined
+ L2: R-H
+ L3: C-H
+ L4: CH3
+ L3: O-H
+L1: VacantSite
+"""
+)
+
+forbidden(
+ label = "Bidentate",
+ group =
+"""
+1 *1 R!H u0 px cx {2,S} {4,S}
+2 *2 R!H u0 px cx {1,S} {3,S}
+3 *3 R u0 {2,S}
+4 *4 Xo u0 {1,S}
+5 Xo u0
+""",
+)
+
diff --git a/input/kinetics/families/Surface_Dissociation_Beta_vdW/rules.py b/input/kinetics/families/Surface_Dissociation_Beta_vdW/rules.py
new file mode 100755
index 0000000000..10371ade46
--- /dev/null
+++ b/input/kinetics/families/Surface_Dissociation_Beta_vdW/rules.py
@@ -0,0 +1,64 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Dissociation_Beta_vdW/rules"
+shortDesc = u""
+longDesc = u"""
+"""
+
+entry(
+ index = 1,
+ label = "Combined;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0.,
+ alpha =0.58,
+ E0 = (112.9, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 6 for oxygenates for 3x3 cell size from "A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies" Jonathan E. Sutton, Dionisios G. Vlachos, ACS Catal., 2012, 2, 1624-1634, DOI:10.1021/cs3003269.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
+
+entry(
+ index = 2,
+ label = "C-H;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0.,
+ alpha =0.58,
+ E0 = (112.9, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 6 for oxygenates for 3x3 cell size from "A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies" Jonathan E. Sutton, Dionisios G. Vlachos, ACS Catal., 2012, 2, 1624-1634, DOI:10.1021/cs3003269.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
+
+entry(
+ index = 3,
+ label = "O-H;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0.,
+ alpha =0.26,
+ E0 = (73.3, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Dissociation_Beta_vdW/template.cdx b/input/kinetics/families/Surface_Dissociation_Beta_vdW/template.cdx
new file mode 100755
index 0000000000..f4de7968e2
Binary files /dev/null and b/input/kinetics/families/Surface_Dissociation_Beta_vdW/template.cdx differ
diff --git a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.eps b/input/kinetics/families/Surface_Dissociation_Beta_vdW/template.eps
old mode 100644
new mode 100755
similarity index 86%
rename from input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.eps
rename to input/kinetics/families/Surface_Dissociation_Beta_vdW/template.eps
index 66dbef8367..0983658874
--- a/input/kinetics/families/Surface_Adsorption_Abstraction_vdW/template.eps
+++ b/input/kinetics/families/Surface_Dissociation_Beta_vdW/template.eps
@@ -1,706 +1,640 @@
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+32 96 gi putinterval
+mv 39/quotesingle put
+mv 96/grave put/unknown/unknown/quotesinglbase/florin/quotedblbase/ellipsis
+/dagger/daggerdbl
+/circumflex/perthousand/Scaron/guilsinglleft/OE/unknown/unknown/unknown
+/unknown/quoteleft/quoteright/quotedblleft/quotedblright/bullet/endash
+/emdash
+/tilde/trademark/scaron/guilsinglright/oe/unknown/unknown/Ydieresis
+/blank/exclamdown/cent/sterling/currency/yen/brokenbar/section
+/dieresis/copyright/ordfeminine/guillemotleft/logicalnot/hyphen/registered
+/macron
+/degree/plusminus/twosuperior/threesuperior/acute/mu/paragraph
+/periodcentered
+/cedilla/onesuperior/ordmasculine/guillemotright/onequarter/onehalf
+/threequarters/questiondown
+/Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla
+/Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex/Idieresis
+/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis/multiply
+/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute/Thorn/germandbls
+/agrave/aacute/acircumflex/atilde/adieresis/aring/ae/ccedilla
+/egrave/eacute/ecircumflex/edieresis/igrave/iacute/icircumflex/idieresis
+/eth/ntilde/ograve/oacute/ocircumflex/otilde/odieresis/divide
+/oslash/ugrave/uacute/ucircumflex/udieresis/yacute/thorn/ydieresis
+mv 128 128 gi as P/fSt 50 string d(ChemDraw)fSt copy P/fD{D/Symbol eq{
+findfont[1 0 0 -1 0 0]makefont}{D {findfont}stopped{/Helvetica findfont}if
+D length dict/newdict x{
+1 index/FID ne{1 index/FontMatrix eq{[1 0 0 -1 0 0]matrix concatmatrix}if
+newdict 3 1 r put}{P P}ie}forall
+newdict/Encoding mv put
+fSt 8 fSt length 8 sub gi cvs length 8 add
+fSt 0 rot gi cvn newdict definefont}ie}b/ts{gs xl ro 0 0 M}b
+/nl{0 e xl 0 0 M}b/tx{ft e g e sf m rot D 96 and 0 ne{
+64 and 0 ne{-0.5}{0.25}ie e 0.75 m}{P 0 e}ie
+D 4 -1 r e scalefont setfont m cpt P e M}b
+end
+%%EndProcSet
+
+%%EndProlog
+chemdict30 begin
+/cW 40 def
+/bW 80 def
+/lW 20 def
+/hS 54 def
+/sh true def
+720 SPe[
+/Helvetica
+fD
+/Times-Roman
+fD]/ft x
+2080 6720 M
+8020 6720 l
+8020 7680 l
+2080 7680 l
+cp
+clip
+np
+65535 65535 65535 sBg
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+20 D sl/lW x
+5577
+7156 M
+4871 7156 l
+st
+5015 7216 M
+5721 7216 l
+st
+gs
+20 sl
+5751 7166
+5751 7166 5751 7166 5576 7166 5751 7166 5751 7166 5551 7104 5576 7133 5576
+7166 5751 7166 5551 7104 5551 7104 4 5751 7166 129 Sp
+gr
+gs
+20 sl
+4841
+7206 4841 7206 4841 7206 5041 7268 4841 7206 4841 7206 5016 7219 5041 7268
+5041 7268 4841 7206 5016 7206 5016 7206 4 4841 7206 129 Sp
+gr
+gr
+0 4084
+7600 ts
+65535 32896 0 C
+64 10 0 tx
+(5)show
+0 10 0 tx
+(X)show
+gr
+0 2354 7000 ts
+65535 0 0 C
+-227.856 0 M
+64 10 0 tx
+(1)show
+0 10 0 tx
+(R)show
+gr
+0 3603 7563 ts
+0 0 0 C
+0 12 0 tx
+0 0 0 C
+(+)show
+gr
+0 2132 7600 ts
+65535 0 65535 C
+64 10 0 tx
+(4)show
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+(X)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
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+2292
+7376 M
+2272 7376 l
+2272 7040 l
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+0 7058 7563 ts
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+(X)show
+gr
+0 7738 7000 ts
+0 32896 0 C
+64 10 0 tx
+(3)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+7903
+7377 M
+7883 7377 l
+7884 7040 l
+7904 7040 l
+cp
+f
+gr
+0 6524 7006 ts
+65535 0 0 C
+-227.856 0 M
+64 10 0 tx
+(1)show
+0 10 0 tx
+(R)show
+gr
+0 6775 7006 ts
+0 0 65535 C
+64 10 0 tx
+(2)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6740
+6889 M
+6740 6909 l
+6559 6909 l
+6559 6889 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40
+/cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6740 6947 M
+6740 6967 l
+6559 6967 l
+6559 6947 l
+cp
+f
+gr
+0 2607 7000 ts
+0 0 65535 C
+64 10 0 tx
+(2)show
+0 10 0 tx
+(R)show
+gr
+0 3042 7000 ts
+0 32896 0 C
+64 10 0 tx
+(3)show
+0 10 0 tx
+(R)show
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+3009
+6912 M
+3009 6932 l
+2870 6932 l
+2870 6912 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40
+/cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+2572 6912 M
+2572 6932 l
+2389 6932 l
+2389 6912 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0
+0 C
+np
+6442 7046 M
+6462 7046 l
+6462 7094 l
+6442 7094 l
+cp
+f
+gr
+gs
+20
+D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6442 7142 M
+6462 7142
+l
+6462 7190 l
+6442 7190 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6441 7238 M
+6461 7238 l
+6461 7286 l
+6441 7286 l
+cp
+f
+gr
+gs
+20 D sl/lW x
+40 /cW x
+80 /bW x
+54 /hS x
+0 0 0 C
+np
+6441
+7334 M
+6461 7334 l
+6461 7382 l
+6441 7382 l
+cp
+f
+gr
+gr
+end
+%%Trailer
+showpage
diff --git a/input/kinetics/families/Surface_Dissociation_Beta_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_Beta_vdW/training/dictionary.txt
new file mode 100755
index 0000000000..737e6cb089
--- /dev/null
+++ b/input/kinetics/families/Surface_Dissociation_Beta_vdW/training/dictionary.txt
@@ -0,0 +1,136 @@
+X_5
+1 *5 X u0 p0 c0
+
+COOH*
+1 *2 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,D}
+3 *1 C u0 p0 c0 {1,S} {2,D} {5,S}
+4 *3 H u0 p0 c0 {1,S}
+5 *4 X u0 p0 c0 {3,S}
+
+CO2_2*
+1 *2 O u0 p2 c0 {3,D}
+2 O u0 p2 c0 {3,D}
+3 *1 C u0 p0 c0 {1,D} {2,D}
+4 *4 X u0 p0 c0
+
+H*
+1 *5 X u0 p0 c0 {2,S}
+2 *3 H u0 p0 c0 {1,S}
+
+HCOO*
+1 *1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 *3 H u0 p0 c0 {3,S}
+5 *4 X u0 p0 c0 {1,S}
+
+CO2*
+1 *1 O u0 p2 c0 {3,D}
+2 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,D} {2,D}
+4 *4 X u0 p0 c0
+
+HCOOH*
+1 O u0 p2 c0 {3,S} {5,S}
+2 *1 O u0 p2 c0 {3,D}
+3 *2 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {1,S}
+6 *4 X u0 p0 c0
+
+CH3O2_2*
+1 O u0 p2 c0 {3,S} {6,S}
+2 *1 O u0 p2 c0 {3,S} {7,S}
+3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 *3 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+7 *4 X u0 p0 c0 {2,S}
+
+CH3O2*
+1 *3 O u0 p2 c0 {3,S} {6,S}
+2 *1 O u0 p2 c0 {3,S} {7,S}
+3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+7 *4 X u0 p0 c0 {2,S}
+
+CH2O*
+1 *1 O u0 p2 c0 {2,D}
+2 *2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *4 X u0 p0 c0
+
+OH*
+1 *3 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 *5 X u0 p0 c0 {1,S}
+
+CH3O_1*
+1 *1 O u0 p2 c0 {2,S} {6,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 *3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *4 X u0 p0 c0 {1,S}
+
+CH2O_2*
+1 *2 O u0 p2 c0 {2,D}
+2 *1 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *4 X u0 p0 c0
+
+CH2OH*
+1 *2 O u0 p2 c0 {2,S} {5,S}
+2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 *3 H u0 p0 c0 {1,S}
+6 *4 X u0 p0 c0 {2,S}
+
+CH3O_5*
+1 *3 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *5 X u0 p0 c0 {1,S}
+
+H2COOCH3*
+1 *1 O u0 p2 c0 {2,S} {9,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+3 *3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *4 X u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
+
+HCOOCH3*
+1 *1 O u0 p2 c0 {2,D}
+2 *2 C u0 p0 c0 {1,D} {3,S} {5,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *4 X u0 p0 c0
+
+H2COOCH3_2*
+1 *1 O u0 p2 c0 {2,S} {9,S}
+2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 *3 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 *4 X u0 p0 c0 {1,S}
+10 H u0 p0 c0 {2,S}
diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Beta_vdW/training/reactions.py
old mode 100644
new mode 100755
similarity index 87%
rename from input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py
rename to input/kinetics/families/Surface_Dissociation_Beta_vdW/training/reactions.py
index 899ab3d04d..e9fadc4791
--- a/input/kinetics/families/Surface_Addition_Single_vdW/training/reactions.py
+++ b/input/kinetics/families/Surface_Dissociation_Beta_vdW/training/reactions.py
@@ -1,38 +1,14 @@
#!/usr/bin/env python
# encoding: utf-8
-name = "Surface_Addition_Single_vdW/training"
+name = "Surface_Dissociation_Beta_vdW/training"
shortDesc = u"Reaction kinetics used to generate rate rules"
longDesc = u"""
Put kinetic parameters for specific reactions in this file to use as a
training set for generating rate rules to populate this kinetics family.
"""
-# entry(
-# index = 11,
-# label = "COOH* + X_5 <=> CO2_2* + H*",
-# degeneracy = 2,
-# kinetics = SurfaceArrhenius(
-# A = (8.028e17, 'm^2/(mol*s)'),
-# n = 0.,
-# Ea = (1.23, 'eV/molecule'),
-# Tmin = (298, 'K'),
-# Tmax = (2000, 'K'),
-# ),
-# rank = 10,
-# shortDesc = u"""Default""",
-# longDesc = u"""
-# Reaction 11 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
-# and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d
-
-# A factor from paper / surface site density of Cu
-# 2.3626e13 1/s / 2.943e‐5 mol/m^2 = 8.028e17 m^2/(mol*s)
-# """,
-# metal = "Cu",
-# )
-
-#reverse of 11
-# in the forward direction of family direction
+# in the reverse direction of family direction
entry(
index = 45,
label = "CO2_2* + H* <=> COOH* + X_5",
@@ -54,6 +30,7 @@
metal = "Ni",
)
+# in the reverse direction of family direction
entry(
index = 17,
label = "CO2* + H* <=> HCOO* + X_5",
@@ -77,6 +54,7 @@
metal = "Cu",
)
+# in the reverse direction of family direction
entry(
index = 20,
label = "HCOOH* + H* <=> CH3O2_2* + X_5",
@@ -100,6 +78,7 @@
metal = "Cu",
)
+# in the reverse direction of family direction
entry(
index = 23,
label = "CH2O* + OH* <=> CH3O2* + X_5",
@@ -125,6 +104,7 @@
metal = "Cu",
)
+# in the reverse direction of family direction
entry(
index = 24,
label = "CH2O* + H* <=> CH3O_1* + X_5",
@@ -149,6 +129,7 @@
metal = "Cu",
)
+# in the reverse direction of family direction
entry(
index = 31,
label = "CH2O_2* + H* <=> CH2OH* + X_5",
@@ -173,6 +154,7 @@
metal = "Cu",
)
+# in the reverse direction of family direction
entry(
index = 47,
label = "CH3O_5* + CH2O* <=> H2COOCH3* + X_5",
@@ -197,6 +179,7 @@
metal = "Cu",
)
+# in the reverse direction of family direction
entry(
index = 48,
label = "HCOOCH3* + H* <=> H2COOCH3_2* + X_5",
@@ -219,4 +202,4 @@
Erxn = 0.01 eV
""",
metal = "Cu",
-)
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Dissociation_Double/groups.py b/input/kinetics/families/Surface_Dissociation_Double/groups.py
new file mode 100755
index 0000000000..530f873a46
--- /dev/null
+++ b/input/kinetics/families/Surface_Dissociation_Double/groups.py
@@ -0,0 +1,124 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Dissociation_Double/groups"
+shortDesc = u""
+longDesc = u"""
+Surface bond fission of one species with a double bond into two distinct adsorbates. Atom *1 binds to the surface (*3). The image below shows a single bond, but double is also possible. What matters is that the bond between *1 and *2 must be double.
+
+ *1=*2 *1 *2
+ | ----> ||| ||
+~*3~ + ~*4~~ ~*3~ + ~*4~~
+
+
+The rate, which should be in mol/m2/s,
+will be given by k * (mol/m2) * (mol/m2)
+so k should be in (m2/mol/s)
+"""
+
+template(reactants=["Combined", "VacantSite"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False)
+
+reverse = "Surface_Association_Double"
+
+reactantNum=2
+productNum=2
+
+recipe(actions=[
+ ['CHANGE_BOND', '*1', -1, '*2'],
+ ['BREAK_BOND', '*1', 1, '*2'],
+ ['FORM_BOND', '*2', 1, '*4'],
+ ['CHANGE_BOND', '*2', 1, '*4'],
+ ['CHANGE_BOND', '*1', 1, '*3'],
+ ['CHANGE_BOND', '*1', 1, '*3'],
+])
+
+entry(
+ index = 1,
+ label = "Combined",
+ group =
+"""
+1 *1 R!H u0 px c0 {2,D} {3,[S,D]}
+2 *2 R!H u0 px c0 {1,D}
+3 *3 Xo u0 {1,[S,D]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label="VacantSite",
+ group =
+"""
+1 *4 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+
+entry(
+ index = 3,
+ label = "C=R",
+ group =
+"""
+1 *1 C u0 px c0 {2,D} {3,[S,D]}
+2 *2 R!H u0 px c0 {1,D}
+3 *3 Xo u0 {1,[S,D]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "C=O",
+ group =
+"""
+1 *1 C u0 p0 c0 {2,D} {3,[S,D]}
+2 *2 O u0 px c0 {1,D}
+3 *3 Xo u0 p0 {1,[S,D]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "C=C",
+ group =
+"""
+1 *1 C u0 p0 c0 {2,D} {3,[S,D]}
+2 *2 C u0 px c0 {1,D}
+3 *3 Xo u0 p0 {1,[S,D]}
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Combined
+ L2: C=R
+ L3: C=O
+ L3: C=C
+L1: VacantSite
+"""
+)
+
+forbidden(
+ label = "AdsorbateVdW",
+ group =
+"""
+multiplicity [1]
+1 *3 Xv u0 p0 c0
+2 *2 R!H ux px cx {3,D}
+3 *1 R!H ux px cx {2,D}
+"""
+)
+
+forbidden(
+ label = "Bidentate",
+ group =
+"""
+1 *1 R!H u0 px c0 {2,D} {3,[S,D]}
+2 *2 R!H u0 px c0 {1,D}
+3 *3 Xo u0 {1,[S,D]}
+4 Xo u0
+""",
+)
diff --git a/input/kinetics/families/Surface_Dissociation_Double/rules.py b/input/kinetics/families/Surface_Dissociation_Double/rules.py
new file mode 100755
index 0000000000..079ceeb00a
--- /dev/null
+++ b/input/kinetics/families/Surface_Dissociation_Double/rules.py
@@ -0,0 +1,65 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Dissociation_Double/rules"
+shortDesc = u""
+longDesc = u"""
+"""
+entry(
+ index = 1,
+ label = "Combined;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.84,
+ E0 = (185.1, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from:
+"Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions" by Wang, ..., Norskov/ Catal. Lett (2011) 141:370-373, DOI: 10.1007/s10562-010-0477-y
+(actual value for E0 was 1.92 eV.)
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
+)
+
+entry(
+ index = 2,
+ label = "C=O;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.77,
+ E0 = (142.8, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for Pt from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+"""
+)
+
+entry(
+ index = 3,
+ label = "C=C;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.72,
+ E0 = (126.4, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for Pt from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
+)
diff --git a/input/kinetics/families/Surface_Dissociation_Double/template.cdx b/input/kinetics/families/Surface_Dissociation_Double/template.cdx
new file mode 100755
index 0000000000..3ca6a57a3f
Binary files /dev/null and b/input/kinetics/families/Surface_Dissociation_Double/template.cdx differ
diff --git a/input/kinetics/families/Surface_Addition_Single_vdW/template.eps b/input/kinetics/families/Surface_Dissociation_Double/template.eps
old mode 100644
new mode 100755
similarity index 87%
rename from input/kinetics/families/Surface_Addition_Single_vdW/template.eps
rename to input/kinetics/families/Surface_Dissociation_Double/template.eps
index d04cc48ac3..9a7953f09f
--- a/input/kinetics/families/Surface_Addition_Single_vdW/template.eps
+++ b/input/kinetics/families/Surface_Dissociation_Double/template.eps
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diff --git a/input/kinetics/families/Surface_Dissociation_Double/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_Double/training/dictionary.txt
new file mode 100755
index 0000000000..e69de29bb2
diff --git a/input/kinetics/families/Surface_Dissociation_Double/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Double/training/reactions.py
new file mode 100755
index 0000000000..e16fc6f82b
--- /dev/null
+++ b/input/kinetics/families/Surface_Dissociation_Double/training/reactions.py
@@ -0,0 +1,9 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Dissociation_Double/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
diff --git a/input/kinetics/families/Surface_Dissociation_to_Bidentate/rules.py b/input/kinetics/families/Surface_Dissociation_to_Bidentate/rules.py
index f056b64ece..3d501378bf 100644
--- a/input/kinetics/families/Surface_Dissociation_to_Bidentate/rules.py
+++ b/input/kinetics/families/Surface_Dissociation_to_Bidentate/rules.py
@@ -8,21 +8,23 @@
entry(
index = 1,
- label = "Combined;VacantSite1;VacantSite2",
+ label = "Combined;VacantSite1;VacantSite2",
kinetics = SurfaceArrheniusBEP(
- A = (5.726E21, 'm^4/(mol^2*s)'),
- n = 0.0,
- alpha = 0.0824,
- E0 = (12.11, 'kcal/mol'),
+ A = (1.41E22, 'm^4/(mol^2*s)'),
+ n = 0.0,
+ alpha = 0.87,
+ E0 = (77.188, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
-A and n factors are from the average rates of training reactions 1-3, and alpha and E0 are BEP
-parameters from training reactions 1-3 (in the Surface_Dissociation_to_Bidentate
-forward direction).
-The A factor has been divided by 2.33 here to account for the average degeneracy of the training reactions.
+A and n factors are from the average rates of training reactions 1-2 and reverse of 3-4, and alpha and E0 are BEP
+parameters from training reactions 1-2 and reverse of 3-4.
+
+Details on the computational method to derive the rate constants for the BEP relation are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
"""
)
diff --git a/input/kinetics/families/Surface_Dissociation_to_Bidentate/template.cdx b/input/kinetics/families/Surface_Dissociation_to_Bidentate/template.cdx
new file mode 100644
index 0000000000..6f17985e3b
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diff --git a/input/kinetics/families/Surface_Dissociation_to_Bidentate/template.eps b/input/kinetics/families/Surface_Dissociation_to_Bidentate/template.eps
new file mode 100644
index 0000000000..bb0489e712
--- /dev/null
+++ b/input/kinetics/families/Surface_Dissociation_to_Bidentate/template.eps
@@ -0,0 +1,837 @@
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diff --git a/input/kinetics/families/Surface_Dissociation_to_Bidentate/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_to_Bidentate/training/dictionary.txt
index 2d464c9684..89ea569960 100644
--- a/input/kinetics/families/Surface_Dissociation_to_Bidentate/training/dictionary.txt
+++ b/input/kinetics/families/Surface_Dissociation_to_Bidentate/training/dictionary.txt
@@ -62,3 +62,19 @@ H2CO_2X
4 *2 O u0 p2 {1,S} {6,S}
5 *4 X u0 p0 {1,S}
6 *5 X u0 p0 {4,S}
+
+XCXCH2
+1 *1 C u0 p0 {2,S} {5,T}
+2 *2 C u0 p0 {1,S} {3,S} {4,S} {6,S}
+3 H u0 p0 {2,S}
+4 H u0 p0 {2,S}
+5 *4 X u0 p0 {1,T}
+6 *5 X u0 p0 {2,S}
+
+XCCH3
+1 *1 C u0 p0 {2,S} {6,T}
+2 *2 C u0 p0 {1,S} {3,S} {4,S} {5,S}
+3 *3 H u0 p0 {2,S}
+4 H u0 p0 {2,S}
+5 H u0 p0 {2,S}
+6 *4 X u0 p0 {1,T}
diff --git a/input/kinetics/families/Surface_Dissociation_to_Bidentate/training/reactions.py b/input/kinetics/families/Surface_Dissociation_to_Bidentate/training/reactions.py
index ebb1593251..54bf68e6e2 100644
--- a/input/kinetics/families/Surface_Dissociation_to_Bidentate/training/reactions.py
+++ b/input/kinetics/families/Surface_Dissociation_to_Bidentate/training/reactions.py
@@ -13,16 +13,20 @@
label = "H2CCH3_X + Pt_5 + Pt_6 <=> H2CCH2_2X + H_X",
degeneracy = 3,
kinetics = SurfaceArrhenius(
- A=(1.163E20, 'm^4/(mol^2*s)'),
- n = 0.644,
- Ea=(42144.629, 'J/mol'),
+ A=(0.557E22, 'm^4/(mol^2*s)'),
+ n = 0.0,
+ Ea=(46, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank = 8,
shortDesc = u"""Deutschmann Ni""",
longDesc = u"""
-Calculated by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
+A divided by 3 due to the degeneracy.
""",
metal = "Pt",
)
@@ -32,16 +36,20 @@
label = "HCCH3_X + Pt_5 + Pt_6 <=> HCCH2_2X + H_X",
degeneracy = 3,
kinetics = SurfaceArrhenius(
- A=(2.057E20, 'm^4/(mol^2*s)'),
- n = 0.598,
- Ea=(45301.1, 'J/mol'),
+ A=(0.65E22, 'm^4/(mol^2*s)'),
+ n = 0.0,
+ Ea=(49, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank = 8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
+A divided by 3 due to the degeneracy.
""",
metal = "Pt",
)
@@ -51,16 +59,41 @@
label = "H2CO_2X + H_X <=> H2COH_X + Pt_5 + Pt_6",
degeneracy = 1,
kinetics = SurfaceArrhenius(
- A=(4.857E16, 'm^2/(mol*s)'),
- n = 0.063,
- Ea=(28353.5, 'J/mol'),
+ A=(8.22E16, 'm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(29, 'kJ/mol'),
Tmin = (298, 'K'),
Tmax = (2000, 'K'),
),
rank = 8,
shortDesc = u"""Default""",
longDesc = u"""
-Calculated by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
""",
metal = "Pt",
)
+
+entry(
+ index = 4,
+ label = "XCXCH2 + H_X <=> XCCH3 + Pt_5 + Pt_6",
+ degeneracy = 1,
+ kinetics = SurfaceArrhenius(
+ A=(1.07E18, 'm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(72, 'kJ/mol'),
+ Tmin = (298, 'K'),
+ Tmax = (2000, 'K'),
+ ),
+ rank = 8,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+Calculated with DFT by Katrín Blöndal and Bjarne Kreitz at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
+""",
+ metal = "Pt",
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Dissociation_vdW/groups.py b/input/kinetics/families/Surface_Dissociation_vdW/groups.py
index 2a5057a8b2..662af7710a 100644
--- a/input/kinetics/families/Surface_Dissociation_vdW/groups.py
+++ b/input/kinetics/families/Surface_Dissociation_vdW/groups.py
@@ -35,8 +35,8 @@
group =
"""
multiplicity [1]
-1 *1 R!H u0 px cx {2,S}
-2 *2 R u0 px cx {1,S}
+1 *1 R!H u0 px c0 {2,[S,D]}
+2 *2 R u0 px c0 {1,[S,D]}
3 *3 Xv u0 p0 c0
""",
kinetics = None,
@@ -58,7 +58,7 @@
group =
"""
multiplicity [1]
-1 *1 R!H u0 px cx {2,S}
+1 *1 R!H u0 px c0 {2,S}
2 *2 H u0 p0 c0 {1,S}
3 *3 Xv u0 p0 c0
""",
@@ -71,7 +71,7 @@
group =
"""
multiplicity [1]
-1 *1 C u0 px cx {2,S}
+1 *1 C u0 px c0 {2,S}
2 *2 H u0 p0 c0 {1,S}
3 *3 Xv u0 p0 c0
""",
@@ -84,7 +84,7 @@
group =
"""
multiplicity [1]
-1 *1 O u0 px cx {2,S}
+1 *1 O u0 px c0 {2,S}
2 *2 H u0 p0 c0 {1,S}
3 *3 Xv u0 p0 c0
""",
@@ -97,20 +97,211 @@
group =
"""
multiplicity [1]
-1 *1 N u0 px cx {2,S}
+1 *1 N u0 px c0 {2,S}
2 *2 H u0 p0 c0 {1,S}
3 *3 Xv u0 p0 c0
""",
kinetics = None,
)
+entry(
+ index = 7,
+ label = "H2O",
+ group =
+"""
+multiplicity [1]
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 *3 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 8,
+ label = "C-OH",
+ group =
+"""
+multiplicity [1]
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 *2 C u0 p0 c0 {1,S}
+3 *3 Xv u0 p0 c0
+4 H u0 p0 c0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 9,
+ label = "CH4",
+ group =
+"""
+multiplicity [1]
+1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 *3 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 10,
+ label = "CH2R",
+ group =
+"""
+multiplicity [1]
+1 *1 C u0 px c0 {2,S} {3,S} {4,D}
+2 *2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 R!H u0 px cx {1,D}
+5 *3 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 11,
+ label = "CH3R",
+ group =
+"""
+multiplicity [1]
+1 R!H u0 px cx {2,S}
+2 *1 C u0 px c0 {1,S} {3,S} {4,S} {5,S}
+3 *2 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 *3 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 12,
+ label = "C-C",
+ group =
+"""
+multiplicity [1]
+1 *1 C u0 p0 c0 {2,[S,D]}
+2 *2 C u0 p0 c0 {1,[S,D]}
+3 *3 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 13,
+ label = "C-R",
+ group =
+"""
+multiplicity [1]
+1 *1 R!H u0 px c0 {2,[S,D]}
+2 *2 C u0 p0 c0 {1,[S,D]}
+3 *3 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 14,
+ label = "C2H6",
+ group =
+"""
+multiplicity [1]
+1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 *2 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 *3 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 15,
+ label = "C2H4",
+ group =
+"""
+multiplicity [1]
+1 *1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 *2 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 *3 Xv u0 p0 c0
+""",
+ kinetics = None,
+)
+
tree(
"""
L1: Combined
L2: R-H
L3: C-H
+ L4: CH4
+ L4: CH2R
+ L5: C2H4
+ L4: CH3R
+ L5: C2H6
L3: O-H
+ L4: H2O
L3: N-H
+ L2: C-R
+ L3: C-C
+ L3: C-OH
L1: VacantSite
"""
)
+
+forbidden(
+ label = "C-O",
+ group =
+"""
+1 *2 O u0 px cx {2,[S,D]}
+2 *1 C u0 {1,[S,D]}
+3 *3 Xv u0 p0 c0
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+O should not match to *2 with a less heavy atom
+""",
+)
+
+forbidden(
+ label = "O-O",
+ group =
+"""
+1 *1 O u0 p2 {2,S}
+2 *2 O u0 p2 {1,S}
+3 *3 Xv u0 p0 c0
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+No rule for O-O breaking available
+""",
+)
+
+forbidden(
+ label = "H-C",
+ group =
+"""
+1 *2 C u0 {2,S}
+2 *1 H u0 {1,S}
+3 *3 Xv u0 p0 c0
+""",
+ shortDesc = u"""""",
+ longDesc =
+u"""
+C should not match to *2 with a less heavy atom
+""",
+)
diff --git a/input/kinetics/families/Surface_Dissociation_vdW/rules.py b/input/kinetics/families/Surface_Dissociation_vdW/rules.py
index 77b54f2c7d..b8ebf1e99d 100644
--- a/input/kinetics/families/Surface_Dissociation_vdW/rules.py
+++ b/input/kinetics/families/Surface_Dissociation_vdW/rules.py
@@ -10,21 +10,98 @@
index = 1,
label = "Combined;VacantSite",
kinetics = SurfaceArrheniusBEP(
- A = (4.879e15, 'm^2/(mol*s)'),
+ A = (4.18e17, 'm^2/(mol*s)'),
n = 0,
- alpha = 0.6,
- E0 = (10.8384576, 'kcal/mol'),
+ alpha =0.84,
+ E0 = (185.1, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
longDesc = u"""
-Reaction 30 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
-and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d
-E0 is Ea
+E0 and alpha are taken from:
+"Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions" by Wang, ..., Norskov/ Catal. Lett (2011) 141:370-373, DOI: 10.1007/s10562-010-0477-y
+(actual value for E0 was 1.92 eV.)
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
+)
+
+entry(
+ index = 2,
+ label = "O-H;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.51,
+ E0 = (97.5, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+BEP relation for all metals and facets from Wang et al. "Universal transition state scaling relations for (de)hydrogenation over transition metals", Physical chemistry chemical physics, 2011, 13, 20760-20765, DOI:10.1039/c1cp20547a.
+Technically this is a relation for dissociative adsorption.
+"""
+)
+
+entry(
+ index = 3,
+ label = "C-OH;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.58,
+ E0 = (117.7, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+ """
+)
-A factor from paper / surface site density of Cu
-1.436e11 m^4/(mol^2 * s) / 2.943e‐5 mol/m^2 = 4.879e15 m^2/(mol*s)
+entry(
+ index = 4,
+ label = "C-H;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (4.18e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.57,
+ E0 = (75.25, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
"""
)
+
+entry(
+ index = 8,
+ label = "C-C;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (2.09e17, 'm^2/(mol*s)'),
+ n = 0,
+ alpha =0.72,
+ E0 = (126.39, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374.
+Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111)
+
+BK: This group is symmetrical, and RMG matches this node from both directions. Thus, a reaction degeneracy of 2 is applied, and the pre-exponential coefficient A is doubled.
+We divided the pre-exponential coefficient by a factor of 2 so that RMG predicts the correct rate.
+ """
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_DoubleBond_to_Bidentate/rules.py b/input/kinetics/families/Surface_DoubleBond_to_Bidentate/rules.py
deleted file mode 100644
index 519a930e2c..0000000000
--- a/input/kinetics/families/Surface_DoubleBond_to_Bidentate/rules.py
+++ /dev/null
@@ -1,42 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Surface_DoubleBond_to_Bidentate/rules"
-shortDesc = u""
-longDesc = u"""
-"""
-entry(
- index = 1,
- label = "Combined;VacantSite",
- kinetics = SurfaceArrheniusBEP(
- A = (4.27e15, 'm^2/(mol*s)'),
- n = 0.549,
- alpha = 0,
- E0 = (1.0, 'kcal/mol'),
- Tmin = (200, 'K'),
- Tmax = (3000, 'K'),
- ),
- rank = 0,
- shortDesc = u"""Default""",
- longDesc = u"""
-Pre-exponential value, n and E0 are from R31 in Table 1 of "A Catalytic Reaction Mechanism for Methane
-Partial Oxidation at Short ContactTimes, Reforming, and Combustion, and
-for Oxygenate Decomposition and Oxidation on Platinum"
-Authors: A.B. Mhadeshwar and D.G. Vlachos
-doi:10.1021/ie070322c
-
-Pre-exponential factor from paper / surface site density of Pt
-1.06e11 1/s / 2.483e-5 mol/m2 = 4.27e15 m2/(mol*s)
-
-The reaction R31 is
- COOH* + * -> CO2* + H*
-They report a nonlinear dependence of the activation energy on specific coverage (of H*)
-and temperature, but don't say what this dependence is.
-Note that this reaction is not in fact an example of this reaction family!
-The products have dissocated and are not the bidentate COOH** (or CHOO**).
-However, in the absence of better data, it is currently our best estimate. (KB, CFG, RHW, 2020-11-30).
-"""
-)
-
-
-
diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py b/input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py
deleted file mode 100644
index c29c7459bb..0000000000
--- a/input/kinetics/families/Surface_Dual_Adsorption_vdW/groups.py
+++ /dev/null
@@ -1,915 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Surface_Dual_Adsorption_vdW/groups"
-shortDesc = u""
-longDesc = u"""
-Two vdW species reacting together and abstracting a functional group and then forming a single bond to the surface.
-
-*2=*3 *4-*6 *2-*3-*4 *6
- : : ----> | |
-~*1~ + ~*5~~ ~*1~ + ~*5~~
-
-The rate, which should be in mol/m2/s,
-will be given by k * (mol/m2) * (mol/m2)
-so k should be in (m2/mol/s).
-
-"""
-
-template(reactants=["Adsorbate1","Adsorbate2"], products=["Adsorbate3","Adsorbate4"], ownReverse=False)
-
-reverse = "Surface_Dual_Desorption_vdW"
-
-reactantNum=2
-productNum=2
-
-recipe(actions=[
- ['CHANGE_BOND','*2', -1, '*3'],
- ['CHANGE_BOND', '*1', 1, '*2'],
- ['BREAK_BOND', '*4', 1, '*6'],
- ['FORM_BOND', '*3', 1, '*4'],
- ['CHANGE_BOND', '*5', 1, '*6'],
-])
-
-entry(
- index = 1,
- label = "Adsorbate1",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 R!H u0 px cx {3,[D,T,Q]}
-3 *3 R!H u0 px cx {2,[D,T,Q]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 2,
- label = "Adsorbate2",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 R u0 px cx {3,S}
-3 *4 R u0 px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 3,
- label = "O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 px cx {3,D}
-3 *3 R!H u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 4,
- label = "O=N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 5,
- label = "C=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 6,
- label = "O=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 C u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 8,
- label = "RNO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 9,
- label = "C$C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,Q}
-3 *3 C u0 p0 c0 {2,Q}
-""",
- kinetics = None,
-)
-
-entry(
- index = 10,
- label = "O=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 11,
- label = "RONO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 R u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 12,
- label = "HONO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 H u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 20,
- label = "C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 px cx {3,[D,T,Q]}
-3 *3 R!H u0 px cx {2,[D,T,Q]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 21,
- label = "CO2",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D} {4,D}
-3 *3 O u0 p2 c0 {2,D}
-4 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 22,
- label = "CC",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,[D,T,Q]}
-3 *3 C u0 p0 c0 {2,[D,T,Q]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 23,
- label = "C=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 C u0 p0 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 24,
- label = "C#C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,T}
-3 *3 C u0 p0 c0 {2,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 25,
- label = "CN",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 px cx {3,[D,T]}
-3 *3 N u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 26,
- label = "C=N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 N u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 27,
- label = "C#N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 px cx {3,T}
-3 *3 N u0 px cx {2,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 28,
- label = "C=N-R",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,D}
-3 *3 N u0 px c0 {2,D} {4,S}
-4 R u0 px c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 30,
- label = "RC#N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 C u0 p0 c0 {3,T} {4,S}
-3 *3 N u0 p1 c0 {2,T}
-4 R u0 p0 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 33,
- label = "N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,[D,T]}
-3 *3 R!H u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 34,
- label = "N=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,D}
-3 *3 O u0 p2 c0 {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 35,
- label = "NC",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,[D,T]}
-3 *3 C u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 36,
- label = "N=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,D}
-3 *3 C u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 37,
- label = "N#C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,T}
-3 *3 C u0 px cx {2,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 38,
- label = "R-N=C",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 C u0 p0 c0 {3,D}
-3 *2 N u0 px c0 {2,D} {4,S}
-4 R u0 px c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 40,
- label = "N#CR",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 C u0 p0 c0 {3,T} {4,S}
-3 *2 N u0 p1 c0 {2,T}
-4 R u0 p0 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 46,
- label = "ONOH",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 H u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 47,
- label = "ONOR",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 N u0 p1 c0 {2,D} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 R u0 p0 c0 {4,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 48,
- label = "ONR",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 N u0 p1 c0 {2,D} {4,S}
-4 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 54,
- label = "O-R",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 cx {3,S}
-3 *4 R u0 px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 55,
- label = "C-R",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 C u0 px cx {3,S}
-3 *4 R u0 px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 56,
- label = "H-H",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 H u0 p0 c0 {3,S}
-3 *4 H u0 p0 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 57,
- label = "N-R",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 N u0 px cx {3,S}
-3 *4 R u0 px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 58,
- label = "O-O",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 c0 {3,S}
-3 *4 O u0 p2 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 59,
- label = "HO-OH",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 c0 {3,S} {5,S}
-3 *4 O u0 p2 c0 {2,S} {4,S}
-4 H u0 p0 c0 {3,S}
-5 H u0 p0 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 60,
- label = "O-N",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 c0 {3,S}
-3 *4 N u0 p1 c0 {2,S} {4,[S,D]}
-4 R u0 px cx {3,[S,D]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 61,
- label = "O-C",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 c0 {3,S}
-3 *4 C u0 p0 c0 {2,S} {4,[S,D,T]}
-4 R u0 px cx {3,[S,D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 62,
- label = "O-C-3R",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 c0 {3,S}
-3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
-4 R u0 px cx {3,S}
-5 R u0 px cx {3,S}
-6 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 63,
- label = "O-C=R",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 c0 {3,S}
-3 *4 C u0 p0 c0 {2,S} {4,D} {5,S}
-4 R!H u0 px cx {3,D}
-5 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 64,
- label = "O-C#R",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 c0 {3,S}
-3 *4 C u0 p0 c0 {2,S} {4,T}
-4 R!H u0 px cx {3,T}
-""",
- kinetics = None,
-)
-
-entry(
- index = 65,
- label = "O-N-2R",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 c0 {3,S}
-3 *4 N u0 p1 c0 {2,S} {4,S} {5,S}
-4 R u0 px cx {3,S}
-5 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 66,
- label = "O-NHH",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 c0 {3,S}
-3 *4 N u0 p1 c0 {2,S} {4,S} {5,S}
-4 H u0 p0 c0 {3,S}
-5 H u0 p0 c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 67,
- label = "O-N=R",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 O u0 p2 c0 {3,S}
-3 *4 N u0 p1 c0 {2,S} {4,D}
-4 R!H u0 px cx {3,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 68,
- label = "C-C",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 C u0 px cx {3,S}
-3 *4 C u0 px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 69,
- label = "C-O",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 C u0 px cx {3,S}
-3 *4 O u0 p2 cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 70,
- label = "C-N",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 C u0 px cx {3,S}
-3 *4 N u0 p1 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 71,
- label = "C-OH",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 C u0 px cx {3,S}
-3 *4 O u0 p2 c0 {2,S} {4,S}
-4 H u0 p0 c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 72,
- label = "N-N",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 N u0 px cx {3,S}
-3 *4 N u0 px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 73,
- label = "N-O",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 N u0 px cx {3,S}
-3 *4 O u0 p2 c0 {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 74,
- label = "N-C",
- group =
-"""
-multiplicity [1]
-1 *5 Xv u0 p0 c0
-2 *6 N u0 px cx {3,S}
-3 *4 C u0 px cx {2,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 75,
- label = "O=C=O",
- group =
-"""
-multiplicity [1]
-1 O u0 p2 c0 {3,D}
-2 *2 O u0 p2 c0 {3,D}
-3 *3 C u0 p0 c0 {1,D} {2,D}
-4 *1 Xv u0 p0 c0
-""",
- kinetics = None,
-)
-
-entry(
- index = 76,
- label = "HNO",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 O u0 p2 c0 {3,D}
-3 *3 N u0 p1 c0 {2,D} {4,S}
-4 H u0 p0 c0 {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 77,
- label = "2R-C=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 C u0 p0 c0 {2,D} {4,S} {5,S}
-4 R u0 px cx {3,S}
-5 R u0 px cx {3,S}
-""",
- kinetics = None,
-)
-
-entry(
- index = 78,
- label = "R=C=O",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *3 O u0 p2 c0 {3,D}
-3 *2 C u0 p0 c0 {2,D} {4,D}
-4 R!H u0 px cx {3,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 79,
- label = "NN",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,[D,T]}
-3 *3 N u0 px cx {2,[D,T]}
-""",
- kinetics = None,
-)
-
-entry(
- index = 80,
- label = "N=N",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 px cx {3,D}
-3 *3 N u0 px cx {2,D}
-""",
- kinetics = None,
-)
-
-entry(
- index = 81,
- label = "N2",
- group =
-"""
-multiplicity [1]
-1 *1 Xv u0 p0 c0
-2 *2 N u0 p1 c0 {3,T}
-3 *3 N u0 p1 c0 {2,T}
-""",
- kinetics = None,
-)
-
-tree(
-"""
-L1: Adsorbate1
- L2: O
- L3: O=C
- L4: O=C=O
- L3: O=O
- L3: O=N
- L4: RNO
- L5: RONO
- L6: HONO
- L5: HNO
- L2: C
- L3: C=O
- L4: 2R-C=O
- L4: R=C=O
- L5: CO2
- L3: CC
- L4: C=C
- L4: C#C
- L4: C$C
- L3: CN
- L4: C=N
- L5: C=N-R
- L4: C#N
- L5: RC#N
- L2: N
- L3: NC
- L4: N=C
- L5: R-N=C
- L4: N#C
- L5: N#CR
- L3: N=O
- L4: ONR
- L5: ONOR
- L6: ONOH
- L3: NN
- L4: N=N
- L4: N2
-
-L1: Adsorbate2
- L2: H-H
- L2: O-R
- L3: O-O
- L4: HO-OH
- L3: O-N
- L4: O-N-2R
- L5: O-NHH
- L4: O-N=R
- L3: O-C
- L4: O-C-3R
- L4: O-C=R
- L4: O-C#R
- L2: C-R
- L3: C-C
- L3: C-O
- L4: C-OH
- L3: C-N
- L2: N-R
- L3: N-N
- L3: N-O
- L3: N-C
-"""
-)
-
-forbidden(
- label = "chargedBond",
- group =
-"""
-1 *2 R!H ux c[+1,-1] {2,[S,D,T]}
-2 *3 R!H ux c[+1,-1] {1,[S,D,T]}
-3 *1 Xv u0 p0 c0
-""",
- shortDesc = u"""""",
- longDesc =
-u"""
-The adsorbing molecule should not have a charge on the surface.
-""",
-)
diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py b/input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py
deleted file mode 100644
index d443503da2..0000000000
--- a/input/kinetics/families/Surface_Dual_Adsorption_vdW/rules.py
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Surface_Dual_Adsorption_vdW/rules"
-shortDesc = u""
-longDesc = u"""
-A vdW double bonded species dissociatively adsorbing to the surface with double
-bonds.
-"""
-
-entry(
- index = 1,
- label = "Adsorbate1;Adsorbate2",
- kinetics = SurfaceArrheniusBEP(
- A = (1.0e13, 'm^2/(mol*s)'),
- n = 0,
- alpha = 0.0,
- E0 = (0, 'kcal/mol'),
- Tmin = (200, 'K'),
- Tmax = (3000, 'K'),
- ),
- rank = 0,
- shortDesc = u"""Default""",
- longDesc = u"""Made up"""
-)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/template.cdx b/input/kinetics/families/Surface_Dual_Adsorption_vdW/template.cdx
deleted file mode 100644
index e02b9d36c2..0000000000
Binary files a/input/kinetics/families/Surface_Dual_Adsorption_vdW/template.cdx and /dev/null differ
diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/dictionary.txt
deleted file mode 100644
index cc44785f46..0000000000
--- a/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/dictionary.txt
+++ /dev/null
@@ -1,23 +0,0 @@
-OH*
-1 *6 O u0 p2 c0 {2,S} {3,S}
-2 H u0 p0 c0 {1,S}
-3 *5 X u0 p0 c0 {1,S}
-
-COOH*
-1 *3 O u0 p2 c0 {3,S} {4,S}
-2 O u0 p2 c0 {3,D}
-3 *2 C u0 p0 c0 {1,S} {2,D} {5,S}
-4 *4 H u0 p0 c0 {1,S}
-5 *1 X u0 p0 c0 {3,S}
-
-CO2*
-1 O u0 p2 c0 {3,D}
-2 *3 O u0 p2 c0 {3,D}
-3 *2 C u0 p0 c0 {1,D} {2,D}
-4 *1 X u0 p0 c0
-
-H2O*
-1 *6 O u0 p2 c0 {2,S} {3,S}
-2 *4 H u0 p0 c0 {1,S}
-3 H u0 p0 c0 {1,S}
-4 *5 X u0 p0 c0
diff --git a/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py
deleted file mode 100644
index 3f21cb2f4c..0000000000
--- a/input/kinetics/families/Surface_Dual_Adsorption_vdW/training/reactions.py
+++ /dev/null
@@ -1,32 +0,0 @@
-#!/usr/bin/env python
-# encoding: utf-8
-
-name = "Surface_Dual_Adsorption_vdW/training"
-shortDesc = u"Reaction kinetics used to generate rate rules"
-longDesc = u"""
-Put kinetic parameters for specific reactions in this file to use as a
-training set for generating rate rules to populate this kinetics family.
-"""
-
-entry(
- index = 12,
- label = "COOH* + OH* <=> CO2* + H2O*",
- degeneracy = 1,
- kinetics = SurfaceArrhenius(
- A = (3.398e17, 'm^2/(mol*s)'),
- n = 0.,
- Ea = (0., 'kcal/mol'),
- Tmin = (298, 'K'),
- Tmax = (2000, 'K'),
- ),
- rank = 10,
- shortDesc = u"""Default""",
- longDesc = u"""
-Reaction 12 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2
-and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/c s200055d
-
-A factor from paper / surface site density of Cu
-1.0e13 m^4/(mol^2 * s) / 2.943e‐5 mol/m^2 = 3.398e17 m^2/(mol*s)
-""",
- metal = "Cu",
-)
diff --git a/input/kinetics/families/Surface_DoubleBond_to_Bidentate/groups.py b/input/kinetics/families/Surface_Monodentate_to_Bidentate/groups.py
similarity index 67%
rename from input/kinetics/families/Surface_DoubleBond_to_Bidentate/groups.py
rename to input/kinetics/families/Surface_Monodentate_to_Bidentate/groups.py
index 599ccfa2e7..e641abbf96 100644
--- a/input/kinetics/families/Surface_DoubleBond_to_Bidentate/groups.py
+++ b/input/kinetics/families/Surface_Monodentate_to_Bidentate/groups.py
@@ -1,10 +1,10 @@
#!/usr/bin/env python
# encoding: utf-8
-name = "Surface_DoubleBond_to_Bidentate"
+name = "Surface_Monodentate_to_Bidentate"
shortDesc = u""
longDesc = u"""
-If an adsorbate has an internal double bond, then it can fall over onto a vacant site, creating a bidentate.
+If a monodentate adsorbate has an internal double or triple bond, then it can fall over onto a vacant site, creating a bidentate.
*1=*2 *1--*2
| ----> || |
@@ -15,9 +15,9 @@
so k should be in (m2/mol/s)
"""
-template(reactants=["Combined", "VacantSite"], products=["Adsorbate"], ownReverse=False)
+template(reactants=["Monodentate", "VacantSite"], products=["Bidentate"], ownReverse=False)
-reverse = "Surface_Bidentate_to_DoubleBond"
+reverse = "Surface_Bidentate_to_Monodentate"
recipe(actions=[
['FORM_BOND', '*2', 1, '*4'],
@@ -27,7 +27,7 @@
entry(
index = 1,
- label = "Combined",
+ label = "Monodentate",
group =
"""
1 *1 R!H u0 {2,[D,T]} {3,[S,D]}
@@ -50,7 +50,7 @@
tree(
"""
-L1: Combined
+L1: Monodentate
L1: VacantSite
"""
diff --git a/input/kinetics/families/Surface_Monodentate_to_Bidentate/rules.py b/input/kinetics/families/Surface_Monodentate_to_Bidentate/rules.py
new file mode 100644
index 0000000000..85bb72f2f5
--- /dev/null
+++ b/input/kinetics/families/Surface_Monodentate_to_Bidentate/rules.py
@@ -0,0 +1,35 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Monodentate_to_Bidentate/rules"
+shortDesc = u""
+longDesc = u"""
+"""
+entry(
+ index = 1,
+ label = "Monodentate;VacantSite",
+ kinetics = SurfaceArrheniusBEP(
+ A = (7.15e20, 'cm^2/(mol*s)'),
+ n = 0.0,
+ alpha = 0,
+ E0 = (3, 'kJ/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+Pre-exponential value and E0 are from R6b in Table 2 of "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates"
+Authors: B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith
+doi:10.1039/d3dd00184a
+
+The reaction R6b is
+ *CHCH2 + * -> *CH*CH2
+
+Other monodentate to bidentate reactions in this publication were without reaction barriers.
+"""
+)
+
+
+
diff --git a/input/kinetics/families/Surface_Monodentate_to_Bidentate/template.cdx b/input/kinetics/families/Surface_Monodentate_to_Bidentate/template.cdx
new file mode 100644
index 0000000000..075fb3902d
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diff --git a/input/kinetics/families/Surface_Monodentate_to_Bidentate/template.eps b/input/kinetics/families/Surface_Monodentate_to_Bidentate/template.eps
new file mode 100644
index 0000000000..f1ec7fbc3d
--- /dev/null
+++ b/input/kinetics/families/Surface_Monodentate_to_Bidentate/template.eps
@@ -0,0 +1,681 @@
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+[1 0 0 1 0 0] concat
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+[1 0 -0 1 7362.94 7605.46] concat
+1 0 1 setrgbcolor
+gsave
+[1 0 0 -1 0 0] concat
+0 0 moveto
+(X) show
+grestore
+grestore
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+gsave
+[1 0 0 1 0 0] concat
+0 0 0 setrgbcolor
+newpath
+7424.45 7063.65 moveto
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+fill
+grestore
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+[1 0 0 1 0 0] concat
+0 0 0 setrgbcolor
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+3448.03 7077.52 moveto
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diff --git a/input/kinetics/families/Surface_Monodentate_to_Bidentate/training/dictionary.txt b/input/kinetics/families/Surface_Monodentate_to_Bidentate/training/dictionary.txt
new file mode 100644
index 0000000000..938bc5a669
--- /dev/null
+++ b/input/kinetics/families/Surface_Monodentate_to_Bidentate/training/dictionary.txt
@@ -0,0 +1,47 @@
+XCCH2
+1 *1 C u0 p0 {5,D} {2,D}
+2 *2 C u0 p0 {1,D} {3,S} {4,S}
+3 H u0 p0 {2,S}
+4 H u0 p0 {2,S}
+5 *3 X u0 p0 {1,D}
+
+Pt_4
+1 *4 X u0 p0 c0
+
+XCXCH2
+1 *1 C u0 p0 {5,T} {2,S}
+2 *2 C u0 p0 {1,S} {3,S} {4,S} {6,S}
+3 H u0 p0 {2,S}
+4 H u0 p0 {2,S}
+5 *3 X u0 p0 {1,T}
+6 *4 X u0 p0 {2,S}
+
+XCHCH2
+1 *1 C u0 p0 {6,S} {2,D} {3,S}
+2 *2 C u0 p0 {1,D} {4,S} {5,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {2,S}
+5 H u0 p0 {2,S}
+6 *3 X u0 p0 {1,S}
+
+XCHXCH2
+1 *1 C u0 p0 {6,D} {2,S} {3,S}
+2 *2 C u0 p0 {1,S} {4,S} {5,S} {7,S}
+3 H u0 p0 {1,S}
+4 H u0 p0 {2,S}
+5 H u0 p0 {2,S}
+6 *3 X u0 p0 {1,D}
+7 *4 X u0 p0 {2,S}
+
+HXCO
+1 *1 C u0 p0 {2,D} {3,S} {4,S}
+2 *2 O u0 p2 {1,D}
+3 H u0 p0 {1,S}
+4 *3 X u0 p0 {1,S}
+
+HXCXO
+1 *1 C u0 p0 {2,S} {3,S} {4,D}
+2 *2 O u0 p2 {1,S} {5,S}
+3 H u0 p0 {1,S}
+4 *3 X u0 p0 {1,D}
+5 *4 X u0 p0 {2,S}
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Monodentate_to_Bidentate/training/reactions.py b/input/kinetics/families/Surface_Monodentate_to_Bidentate/training/reactions.py
new file mode 100644
index 0000000000..fd771f61bc
--- /dev/null
+++ b/input/kinetics/families/Surface_Monodentate_to_Bidentate/training/reactions.py
@@ -0,0 +1,75 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Monodentate_to_Bidentate/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+
+entry(
+ index = 1,
+ label = "XCCH2 + Pt_4 <=> XCXCH2",
+ degeneracy = 1,
+ kinetics = SurfaceArrhenius(
+ A=(1E21, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(0, 'kJ/mol'),
+ Tmin = (298, 'K'),
+ Tmax = (2000, 'K'),
+ ),
+ rank = 10,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates
+Authors: B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith
+doi:10.1039/d3dd00184a
+""",
+ metal = "Pt",
+)
+
+entry(
+ index = 2,
+ label = "XCHCH2 + Pt_4 <=> XCHXCH2",
+ degeneracy = 1,
+ kinetics = SurfaceArrhenius(
+ A=(7.15E20, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(3, 'kJ/mol'),
+ Tmin = (298, 'K'),
+ Tmax = (2000, 'K'),
+ ),
+ rank = 10,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates
+Authors: B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith
+doi:10.1039/d3dd00184a
+""",
+ metal = "Pt",
+)
+
+entry(
+ index = 3,
+ label = "HXCO + Pt_4 <=> HXCXO",
+ degeneracy = 1,
+ kinetics = SurfaceArrhenius(
+ A=(1E21, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea=(0, 'kJ/mol'),
+ Tmin = (298, 'K'),
+ Tmax = (2000, 'K'),
+ ),
+ rank = 10,
+ shortDesc = u"""Default""",
+ longDesc = u"""
+Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates
+Authors: B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith
+doi:10.1039/d3dd00184a
+""",
+ metal = "Pt",
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py
new file mode 100644
index 0000000000..a40b561d0a
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/groups.py
@@ -0,0 +1,211 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Alpha/groups"
+shortDesc = u""
+longDesc = u"""
+
+ *1 *1-*3H
+ || + *3H+ + *e- ----> |
+ ~*2~ ~*2~~
+
+The rate, which should be in mol/m2/s,
+will be given by k * (mol/m2) * (mol/m3) * 1
+so k should be in (m3/mol/s).
+"""
+
+template(reactants=["Adsorbate", "Proton"], products=["Reduced"], ownReverse=False)
+
+reverse = "Surface_Proton_Electron_Oxidation_Alpha"
+
+reactantNum = 2
+productNum = 1
+allowChargedSpecies = True
+electrons = -1
+
+recipe(actions=[
+ ['LOSE_CHARGE', '*3', 1],
+ ['CHANGE_BOND', '*1', -1, '*2'],
+ ['FORM_BOND', '*1', 1, '*3'],
+])
+
+entry(
+ index = 1,
+ label = "Adsorbate",
+ group =
+"""
+1 *1 R!H u0 {2,[D,T,Q]}
+2 *2 X u0 {1,[D,T,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Proton",
+ group =
+"""
+1 *3 H+ u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "CX",
+ group =
+"""
+1 *1 C u0 {2,[D,T,Q]}
+2 *2 X u0 {1,[D,T,Q]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "CTX",
+ group =
+"""
+1 *1 C u0 {2,T}
+2 *2 X u0 {1,T}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "HCX",
+ group =
+"""
+1 *1 C u0 {2,T} {3,S}
+2 *2 X u0 {1,T}
+3 H u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 7,
+ label = "C=X",
+ group =
+"""
+1 *1 C u0 {2,D}
+2 *2 X u0 {1,D}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 8,
+ label = "H2C=X",
+ group =
+"""
+1 *1 C u0 {2,D} {3,S} {4,S}
+2 *2 X u0 {1,D}
+3 H u0 {1,S}
+4 H u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 9,
+ label = "O=C=X",
+ group =
+"""
+1 *1 C u0 {2,D} {3,D}
+2 *2 X u0 {1,D}
+3 O2d u0 {1,D}
+""",
+ kinetics = None,
+)
+
+
+entry(
+ index = 10,
+ label = "OX",
+ group =
+"""
+1 *1 O u0 {2,D}
+2 *2 X u0 {1,D}
+""",
+ kinetics = None,
+)
+
+
+entry(
+ index = 11,
+ label = "NX",
+ group =
+"""
+1 *1 N u0 {2,[D,T]}
+2 *2 X u0 {1,[D,T]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 12,
+ label = "NTX",
+ group =
+"""
+1 *1 N u0 {2,T}
+2 *2 X u0 {1,T}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 13,
+ label = "N=X",
+ group =
+"""
+1 *1 N u0 {2,D}
+2 *2 X u0 {1,D}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 14,
+ label = "HN=X",
+ group =
+"""
+1 *1 N u0 {2,D} {3,S}
+2 *2 X u0 {1,D}
+3 H u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 15,
+ label = "N-N=X",
+ group =
+"""
+1 *1 N u0 {2,D} {3,S}
+2 *2 X u0 {1,D}
+3 N u0 {1,S}
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Adsorbate
+ L2: CX
+ L3: CTX
+ L4: HCX
+ L3: C=X
+ L4: O=C=X
+ L4: H2C=X
+ L2: OX
+ L2: NX
+ L3: NTX
+ L3: N=X
+ L4: HN=X
+ L4: N-N=X
+
+L1: Proton
+"""
+)
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py
new file mode 100644
index 0000000000..fa4c75e146
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py
@@ -0,0 +1,26 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Alpha/rules"
+shortDesc = u""
+longDesc = u"""
+Surface adsorption of a single radical forming a single bond to the surface site
+"""
+
+entry(
+ index = 1,
+ label = "Adsorbate;Proton",
+ kinetics = SurfaceChargeTransfer(
+ A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""https://doi.org/10.1021/jp4100608"""
+)
+
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/dictionary.txt
new file mode 100644
index 0000000000..462edf5626
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/dictionary.txt
@@ -0,0 +1,67 @@
+H
+1 *3 H u0 p0 c+1
+
+e
+1 * e u0 p0 c-1
+
+NX
+1 *1 N u0 p1 c0 {2,T}
+2 *2 X u0 p0 c0 {1,T}
+
+HNX
+1 *1 N u0 p1 c0 {2,D} {3,S}
+2 *2 X u0 p0 c0 {1,D}
+3 H u0 p0 c0 {1,S}
+
+HNX_p
+1 *1 N u0 p1 c0 {2,D} {3,S}
+2 *2 X u0 p0 c0 {1,D}
+3 *3 H u0 p0 c0 {1,S}
+
+H2NX
+1 *1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 *2 X u0 p0 c0 {1,S}
+3 *3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CX
+1 *1 C u0 p0 c0 {2,Q}
+2 *2 X u0 p0 c0 {1,Q}
+
+CHX
+1 *1 C u0 p0 c0 {2,T} {3,S}
+2 *2 X u0 p0 c0 {1,T}
+3 H u0 p0 c0 {1,S}
+
+CHX_p
+1 *1 C u0 p0 c0 {2,T} {3,S}
+2 *2 X u0 p0 c0 {1,T}
+3 *3 H u0 p0 c0 {1,S}
+
+CH2X
+1 *1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 *2 X u0 p0 c0 {1,D}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CH2X_p
+1 *1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 *2 X u0 p0 c0 {1,D}
+3 *3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CH3X
+1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *2 X u0 p0 c0 {1,S}
+3 *3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+OX
+1 *1 O u0 p2 c0 {2,D}
+2 *2 X u0 p0 c0 {1,D}
+
+HOX
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *2 X u0 p0 c0 {1,S}
+3 *3 H u0 p0 c0 {1,S}
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py
new file mode 100644
index 0000000000..e452db0d1e
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py
@@ -0,0 +1,516 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Alpha/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+
+# entry(
+# index = 1,
+# label = "CX + H <=> CHX_p",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.20, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.24, 'V'), # reference potential
+# Ea = (0.61, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Tafel""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+entry(
+ index = 2,
+ label = "CX + H <=> CHX_p",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.20, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.5, 'V'), # reference potential
+ Ea = (0.44, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+ longDesc = u"""Tafel""",
+ metal = "Pt",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
+# entry(
+# index = 1,
+# label = "CX + H <=> CHX_p",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.06, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.29, 'V'), # reference potential
+# Ea = (0.19, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Heyrovsky""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+# entry(
+# index = 1,
+# label = "CX + H <=> CHX_p",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.06, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (-0.5, 'V'), # reference potential
+# Ea = (0.13, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Heyrovsky""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+# entry(
+# index = 3,
+# label = "CHX + H <=> CH2X_p",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.31, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.32, 'V'), # reference potential
+# Ea = (0.77, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Tafel""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+entry(
+ index = 3,
+ label = "CHX + H <=> CH2X_p",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.31, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.5, 'V'), # reference potential
+ Ea = (0.44, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+ longDesc = u"""Tafel""",
+ metal = "Pt",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
+# entry(
+# index = 3,
+# label = "CHX + H <=> CH2X_p",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.05, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.30, 'V'), # reference potential
+# Ea = (0.59, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Heyrovsky""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+# entry(
+# index = 4,
+# label = "CHX + H <=> CH2X_p",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.05, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (-0.5, 'V'), # reference potential
+# Ea = (0.53, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Heyrovsky""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+# entry(
+# index = 6,
+# label = "CH2X + H <=> CH3X",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.23, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.38, 'V'), # reference potential
+# Ea = (0.62, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Tafel""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+entry(
+ index = 4,
+ label = "CH2X + H <=> CH3X",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.23, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.5, 'V'), # reference potential
+ Ea = (0.37, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+ longDesc = u"""Tafel""",
+ metal = "Pt",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
+# entry(
+# index = 8,
+# label = "NX + H <=> HNX",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.07, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (-0.12, 'V'), # reference potential
+# Ea = (0.15, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
+# longDesc = u"""
+# """,
+# metal = "Cu",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+# entry(
+# index = 9,
+# label = "NX + H <=> HNX_p",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.23, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.24, 'V'), # reference potential
+# Ea = (0.78, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Tafel""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+entry(
+ index = 5,
+ label = "NX + H <=> HNX_p",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.23, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.5, 'V'), # reference potential
+ Ea = (0.59, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+ longDesc = u"""Tafel""",
+ metal = "Pt",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
+# entry(
+# index = 10,
+# label = "NX + H <=> HNX_p",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.07, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.3, 'V'), # reference potential
+# Ea = (0.17, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Heyrovsky""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+# entry(
+# index = 4,
+# label = "NX + H <=> HNX_p",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.07, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (-0.5, 'V'), # reference potential
+# Ea = (0.09, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Heyrovsky""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+# entry(
+# index = 11,
+# label = "HNX + H <=> H2NX",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.27, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.28, 'V'), # reference potential
+# Ea = (1.20, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Tafel""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+entry(
+ index = 6,
+ label = "HNX + H <=> H2NX",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.27, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.5, 'V'), # reference potential
+ Ea = (0.97, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+ longDesc = u"""Tafel""",
+ metal = "Pt",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
+# entry(
+# index = 11,
+# label = "HNX + H <=> H2NX",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.64, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.31, 'V'), # reference potential
+# Ea = (0.99, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Heyrovsky""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+# entry(
+# index = 5,
+# label = "HNX + H <=> H2NX",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.64, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (-0.5, 'V'), # reference potential
+# Ea = (0.43, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Heyrovsky""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+# entry(
+# index = 12,
+# label = "OX + H <=> HOX",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.41, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.31, 'V'), # reference potential
+# Ea = (0.87, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Tafel""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+entry(
+ index = 7,
+ label = "OX + H <=> HOX",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.42, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.5, 'V'), # reference potential
+ Ea = (0.48, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+ longDesc = u"""Tafel""",
+ metal = "Pt",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
+# entry(
+# index = 12,
+# label = "OX + H <=> HOX",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.02, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.57, 'V'), # reference potential
+# Ea = (0.06, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Heyrovsky""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+# entry(
+# index = 6,
+# label = "OX + H <=> HOX",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.02, # charge transfer coeff
+# A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (-0.5, 'V'), # reference potential
+# Ea = (0.03, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+# longDesc = u"""Heyrovsky""",
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/groups.py
new file mode 100644
index 0000000000..5b0e8ad71d
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/groups.py
@@ -0,0 +1,96 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Alpha_vdW/groups"
+shortDesc = u""
+longDesc = u"""
+
+ *1 *1-*3H
+ | + *3H+ + *e- ----> :
+ ~*2~ ~*2~~
+
+The rate, which should be in mol/m2/s,
+will be given by k * (mol/m2) * (mol/m3) * 1
+so k should be in (m3/mol/s).
+"""
+
+template(reactants=["Adsorbate", "Proton"], products=["Reduced"], ownReverse=False)
+
+reverse = "Surface_Proton_Electron_Oxidation_Alpha_vdW"
+
+reactantNum = 2
+productNum = 1
+allowChargedSpecies = True
+electrons = -1
+
+recipe(actions=[
+ ['LOSE_CHARGE', '*3', 1],
+ ['CHANGE_BOND', '*1', -1, '*2'],
+ ['FORM_BOND', '*1', 1, '*3'],
+])
+
+entry(
+ index = 1,
+ label = "Adsorbate",
+ group =
+"""
+1 *1 R u0 {2,S}
+2 *2 X u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Proton",
+ group =
+"""
+1 *3 H+ u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "CX",
+ group =
+"""
+1 *1 C u0 {2,S}
+2 *2 X u0 {1,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "OX",
+ group =
+"""
+1 *1 O u0 {2,S}
+2 *2 X u0 {1,S}
+""",
+ kinetics = None,
+)
+
+
+entry(
+ index = 6,
+ label = "NX",
+ group =
+"""
+1 *1 N u0 {2,S}
+2 *2 X u0 {1,S}
+""",
+ kinetics = None,
+)
+
+tree(
+"""
+L1: Adsorbate
+ L2: CX
+ L2: OX
+ L2: NX
+
+L1: Proton
+"""
+)
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py
new file mode 100644
index 0000000000..fa4c75e146
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py
@@ -0,0 +1,26 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Alpha/rules"
+shortDesc = u""
+longDesc = u"""
+Surface adsorption of a single radical forming a single bond to the surface site
+"""
+
+entry(
+ index = 1,
+ label = "Adsorbate;Proton",
+ kinetics = SurfaceChargeTransfer(
+ A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""https://doi.org/10.1021/jp4100608"""
+)
+
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/dictionary.txt
new file mode 100644
index 0000000000..6b0dfad3c4
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/dictionary.txt
@@ -0,0 +1,44 @@
+H
+1 *3 H u0 p0 c+1
+
+e
+1 * e u0 p0 c-1
+
+CH3X
+1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 *2 X u0 p0 c0 {1,S}
+
+CH4X
+1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 *3 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 *2 X u0 p0 c0
+
+HOX
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 *2 X u0 p0 c0 {1,S}
+
+H2OX
+1 *1 O u0 p2 c0 {2,S} {3,S}
+2 *3 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 *2 X u0 p0 c0
+
+NH2X
+1 *1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 *2 X u0 p0 c0 {1,S}
+
+NH3X
+1 *1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 *3 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 *2 X u0 p0 c0
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py
new file mode 100644
index 0000000000..3221fee5d5
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py
@@ -0,0 +1,125 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Alpha/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+
+# entry(
+# index = 1,
+# label = "CH3X + H <=> CH4X",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.12, # charge transfer coeff
+# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.51, 'V'), # reference potential
+# Ea = (0.89, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
+# longDesc = u"""
+# """,
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+entry(
+ index = 1,
+ label = "CH3X + H <=> CH4X",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.23, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.5, 'V'), # reference potential
+ Ea = (0.53, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+ longDesc = u"""
+""",
+ metal = "Pt",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
+# entry(
+# index = 2,
+# label = "HOX + H <=> H2OX",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# alpha = 0.07, # charge transfer coeff
+# A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+# n = 0, # temperature coeff
+# V0 = (0.39, 'V'), # reference potential
+# Ea = (0.14, 'eV/molecule'), # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
+# longDesc = u"""
+# """,
+# metal = "Pt",
+# facet = "111",
+# site = "",
+# rank = 5,
+# )
+
+entry(
+ index = 2,
+ label = "HOX + H <=> H2OX",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.11, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.5, 'V'), # reference potential
+ Ea = (0.12, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+ longDesc = u"""
+""",
+ metal = "Pt",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
+entry(
+ index = 3,
+ label = "NH2X + H <=> NH3X",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.35, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.5, 'V'), # reference potential
+ Ea = (0.23, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
+ longDesc = u"""
+""",
+ metal = "Pt",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py
new file mode 100644
index 0000000000..94523a59dc
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/groups.py
@@ -0,0 +1,118 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Beta/groups"
+shortDesc = u""
+longDesc = u"""
+
+ *1 *1-*4H
+ || |
+ *2 + *4H+ + *e- ----> *2
+ | ||
+ ~*3~ ~*3~
+
+The rate, which should be in mol/m2/s,
+will be given by k * (mol/m2) * (mol/m3) * 1
+so k should be in (m3/mol/s).
+"""
+
+template(reactants=["Adsorbate", "Proton"], products=["Reduced"], ownReverse=False)
+
+reverse = "Surface_Proton_Electron_Oxidation_Beta"
+
+reactantNum = 2
+productNum = 1
+allowChargedSpecies = True
+electrons = -1
+
+recipe(actions=[
+ ['LOSE_CHARGE', '*4', 1],
+ ['CHANGE_BOND', '*1', -1, '*2'],
+ ['CHANGE_BOND', '*2', 1, '*3'],
+ ['FORM_BOND', '*1', 1, '*4'],
+])
+
+entry(
+ index = 1,
+ label = "Adsorbate",
+ group =
+"""
+1 *1 R!H u0 {2,[D,T]}
+2 *2 R!H u0 {1,[D,T]} {3,[S,D]}
+3 *3 X u0 {2,[S,D]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Proton",
+ group =
+"""
+1 *4 H+ u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "CRX",
+ group =
+"""
+1 *1 C u0 {2,[D,T]}
+2 *2 R!H u0 {1,[D,T]} {3,[S,D]}
+3 *3 X u0 {2,[S,D]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "NRX",
+ group =
+"""
+1 *1 N u0 {2,[D,T]}
+2 *2 R!H u0 {1,[D,T]} {3,[S,D]}
+3 *3 X u0 {2,[S,D]}
+""",
+ kinetics = None,
+)
+
+
+entry(
+ index = 6,
+ label = "ORX",
+ group =
+"""
+1 *1 O u0 {2,D}
+2 *2 R!H u0 {1,D} {3,[S,D]}
+3 *3 X u0 {2,[S,D]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 7,
+ label = "HN=N-X",
+ group =
+"""
+1 *1 N u0 {2,D} {4,S}
+2 *2 N u0 {1,D} {3,S}
+3 *3 X u0 {2,S}
+4 H u0 {1,S}
+""",
+ kinetics = None,
+)
+
+
+tree(
+"""
+L1: Adsorbate
+ L2: CRX
+ L2: ORX
+ L2: NRX
+ L3: HN=N-X
+
+L1: Proton
+"""
+)
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py
new file mode 100644
index 0000000000..a1b690d2cf
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py
@@ -0,0 +1,26 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Beta/rules"
+shortDesc = u""
+longDesc = u"""
+Surface adsorption of a single radical forming a single bond to the surface site
+"""
+
+entry(
+ index = 1,
+ label = "Adsorbate;Proton",
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.50,
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/dictionary.txt
new file mode 100644
index 0000000000..1e25da5418
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/dictionary.txt
@@ -0,0 +1,11 @@
+H
+1 *4 H u0 p0 c+1
+
+e
+1 *5 e u0 p0 c-1
+
+HNNX
+1 *1 N u0 p1 {2,D} {4,S}
+2 *2 N u0 p1 {1,D} {3,S}
+3 *3 X u0 p0 {2,S}
+4 H u0 p0 {1,S}
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py
new file mode 100644
index 0000000000..1e57cebbcb
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py
@@ -0,0 +1,32 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Beta/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+
+# entry(
+# index = 1,
+# label = "HNNX + H <=> H2NNX",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# a = 0.5, # charge transfer coeff
+# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor
+# n = 0, # temperature coeff
+# V0 = (0, 'V') # reference potential
+# Ea = (40, 'kJ/mol') # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""Default""",
+# longDesc = u"""
+# David made it up as example
+# """,
+# metal = "Pt",
+# facet = "111",
+# site = ""
+# )
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/groups.py
new file mode 100644
index 0000000000..f015fe7ea9
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/groups.py
@@ -0,0 +1,238 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Beta_Dissociation/groups"
+shortDesc = u""
+longDesc = u"""
+
+ *1
+ |
+ *2 + *4H+ + *e- ----> *2 + *1-*4
+ | ||
+ ~*3~ ~*3~
+
+The rate, which should be in mol/m2/s,
+will be given by k * (mol/m2) * (mol/m3) * 1
+so k should be in (m3/mol/s).
+"""
+
+template(reactants=["Adsorbate", "Proton"], products=["Reduced", "Adsorbate1"], ownReverse=False)
+
+reverse = "Surface_Proton_Electron_Oxidation_Beta_Dissociation"
+
+reactantNum = 2
+productNum = 2
+allowChargedSpecies = True
+electrons = -1
+
+recipe(actions=[
+ ['LOSE_CHARGE', '*4', 1],
+ ['BREAK_BOND', '*1', 1, '*2'],
+ ['CHANGE_BOND', '*2', 1, '*3'],
+ ['FORM_BOND', '*1', 1, '*4'],
+])
+
+entry(
+ index = 1,
+ label = "Adsorbate",
+ group =
+"""
+1 *1 R!H u0 {2,S}
+2 *2 R!H u0 {1,S} {3,[S,D,T]}
+3 *3 X u0 {2,[S,D,T]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Proton",
+ group =
+"""
+1 *4 H+ u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "CRX",
+ group =
+"""
+1 *1 C u0 {2,S}
+2 *2 R!H u0 {1,S} {3,[S,D,T]}
+3 *3 X u0 {2,[S,D,T]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "CCX",
+ group =
+"""
+1 *1 C u0 {2,S}
+2 *2 C u0 {1,S} {3,[S,D,T]}
+3 *3 X u0 {2,[S,D,T]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "COX",
+ group =
+"""
+1 *1 C u0 {2,S}
+2 *2 O u0 {1,S} {3,S}
+3 *3 X u0 {2,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 7,
+ label = "CNX",
+ group =
+"""
+1 *1 C u0 {2,S}
+2 *2 N u0 {1,S} {3,[S,D]}
+3 *3 X u0 {2,[S,D]}
+""",
+ kinetics = None,
+)
+
+
+entry(
+ index = 8,
+ label = "NRX",
+ group =
+"""
+1 *1 N u0 {2,S}
+2 *2 R!H u0 {1,S} {3,[S,D,T]}
+3 *3 X u0 {2,[S,D,T]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 9,
+ label = "NNX",
+ group =
+"""
+1 *1 N u0 {2,S}
+2 *2 N u0 {1,S} {3,[S,D]}
+3 *3 X u0 {2,[S,D]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 10,
+ label = "NOX",
+ group =
+"""
+1 *1 N u0 {2,S}
+2 *2 O u0 {1,S} {3,S}
+3 *3 X u0 {2,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 11,
+ label = "NCX",
+ group =
+"""
+1 *1 N u0 {2,S}
+2 *2 C u0 {1,S} {3,[S,D,T]}
+3 *3 X u0 {2,[S,D,T]}
+""",
+ kinetics = None,
+)
+
+
+
+entry(
+ index = 12,
+ label = "ORX",
+ group =
+"""
+1 *1 O u0 {2,S}
+2 *2 R!H u0 {1,S} {3,[S,D,T]}
+3 *3 X u0 {2,[S,D,T]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 13,
+ label = "OCX",
+ group =
+"""
+1 *1 O u0 {2,S}
+2 *2 C u0 {1,S} {3,[S,D,T]}
+3 *3 X u0 {2,[S,D,T]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 14,
+ label = "OOX",
+ group =
+"""
+1 *1 O u0 {2,S}
+2 *2 O u0 {1,S} {3,S}
+3 *3 X u0 {2,S}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 15,
+ label = "ONX",
+ group =
+"""
+1 *1 O u0 {2,S}
+2 *2 N u0 {1,S} {3,[S,D]}
+3 *3 X u0 {2,[S,D]}
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 16,
+ label = "H2N-N-X",
+ group =
+"""
+1 *1 N u0 {2,S} {4,S} {5,S}
+2 *2 N u0 {1,S} {3,S}
+3 *3 X u0 {2,S}
+4 H u0 {1,S}
+5 H u0 {1,S}
+""",
+ kinetics = None,
+)
+
+
+tree(
+"""
+L1: Adsorbate
+ L2: CRX
+ L3: CCX
+ L3: COX
+ L3: CNX
+ L2: ORX
+ L3: OCX
+ L3: OOX
+ L3: ONX
+ L2: NRX
+ L3: NCX
+ L3: NOX
+ L3: NNX
+ L4: H2N-N-X
+
+L1: Proton
+"""
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py
new file mode 100644
index 0000000000..e0833f7963
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py
@@ -0,0 +1,152 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton__Reduction_Beta/rules"
+shortDesc = u""
+longDesc = u"""
+Surface adsorption of a single radical forming a single bond to the surface site
+"""
+
+entry(
+ index = 0,
+ label = "Adsorbate;Proton",
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.25,
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (100, 'kJ/mol'), # activation energy at the reversible potential
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
+
+entry(
+ index = 1,
+ label = "COX;Proton",
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.25,
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (40, 'kJ/mol'), # activation energy at the reversible potential
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
+
+entry(
+ index = 2,
+ label = "OCX;Proton",
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.25,
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (20, 'kJ/mol'), # activation energy at the reversible potential
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
+
+entry(
+ index = 3,
+ label = "OOX;Proton",
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.25,
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (10, 'kJ/mol'), # activation energy at the reversible potential
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
+
+entry(
+ index = 4,
+ label = "CCX;Proton",
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.25,
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (40, 'kJ/mol'), # activation energy at the reversible potential
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
+
+entry(
+ index = 5,
+ label = "NNX;Proton",
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.25,
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (10, 'kJ/mol'), #
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
+
+entry(
+ index = 6,
+ label = "NOX;Proton",
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.25,
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (20, 'kJ/mol'), #
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
+
+entry(
+ index = 7,
+ label = "ONX;Proton",
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.25,
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (20, 'kJ/mol'), #
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u""""""
+)
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/dictionary.txt
new file mode 100644
index 0000000000..1e25da5418
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/dictionary.txt
@@ -0,0 +1,11 @@
+H
+1 *4 H u0 p0 c+1
+
+e
+1 *5 e u0 p0 c-1
+
+HNNX
+1 *1 N u0 p1 {2,D} {4,S}
+2 *2 N u0 p1 {1,D} {3,S}
+3 *3 X u0 p0 {2,S}
+4 H u0 p0 {1,S}
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py
new file mode 100644
index 0000000000..1e57cebbcb
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py
@@ -0,0 +1,32 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Beta/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+
+# entry(
+# index = 1,
+# label = "HNNX + H <=> H2NNX",
+# degeneracy = 1,
+# kinetics = SurfaceChargeTransfer(
+# a = 0.5, # charge transfer coeff
+# A = (1.0e10, 'm^3/(mol*s)'), # pre-exponential factor
+# n = 0, # temperature coeff
+# V0 = (0, 'V') # reference potential
+# Ea = (40, 'kJ/mol') # activation energy
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# electrons = 1, # electron stochiometric coeff
+# ),
+# shortDesc = u"""Default""",
+# longDesc = u"""
+# David made it up as example
+# """,
+# metal = "Pt",
+# facet = "111",
+# site = ""
+# )
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py
new file mode 100644
index 0000000000..a667fb5689
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/groups.py
@@ -0,0 +1,117 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Beta_vdW/groups"
+shortDesc = u""
+longDesc = u"""
+
+ *1 *1-*4H
+ || |
+ *2 + *4H+ + *e- ----> *2
+ : |
+ ~*3~ ~*3~
+
+The rate, which should be in mol/m2/s,
+will be given by k * (mol/m2) * (mol/m3) * 1
+so k should be in (m3/mol/s).
+"""
+
+template(reactants=["Adsorbate", "Proton"], products=["Reduced"], ownReverse=False)
+
+reverse = "Surface_Proton_Electron_Oxidation_vdW"
+
+reactantNum = 2
+productNum = 1
+allowChargedSpecies = True
+electrons = -1
+
+recipe(actions=[
+ ['LOSE_CHARGE', '*4', 1],
+ ['CHANGE_BOND', '*1', -1, '*2'],
+ ['CHANGE_BOND', '*2', 1, '*3'],
+ ['FORM_BOND', '*1', 1, '*4'],
+])
+
+entry(
+ index = 1,
+ label = "Adsorbate",
+ group =
+"""
+1 *1 R!H u0 {2,[D,T]}
+2 *2 R!H u0 {1,[D,T]}
+3 *3 Xv u0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 2,
+ label = "Proton",
+ group =
+"""
+1 *4 H+ u0 p0 c+1
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 4,
+ label = "CRX",
+ group =
+"""
+1 *1 C u0 {2,[D,T]}
+2 *2 R!H u0 {1,[D,T]}
+3 *3 Xv u0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 5,
+ label = "O=C=OX",
+ group =
+"""
+1 *1 C u0 {2,D} {3,D}
+2 *2 O u0 {1,D}
+3 O u0 {1,D}
+4 *3 Xv u0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 6,
+ label = "NRX",
+ group =
+"""
+1 *1 N u0 {2,[D,T]}
+2 *2 R!H u0 {1,[D,T]}
+3 *3 Xv u0
+""",
+ kinetics = None,
+)
+
+entry(
+ index = 7,
+ label = "ORX",
+ group =
+"""
+1 *1 O u0 {2,D}
+2 *2 R!H u0 {1,D}
+3 *3 Xv u0
+""",
+ kinetics = None,
+)
+
+
+tree(
+"""
+L1: Adsorbate
+ L2: CRX
+ L3: O=C=OX
+ L2: ORX
+ L2: NRX
+
+L1: Proton
+"""
+)
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py
new file mode 100644
index 0000000000..676e02b23b
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py
@@ -0,0 +1,44 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Beta/rules"
+shortDesc = u""
+longDesc = u"""
+Surface adsorption of a single radical forming a single bond to the surface site
+"""
+
+entry(
+ index = 1,
+ label = "Adsorbate;Proton",
+ kinetics = SurfaceChargeTransfer(
+ A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""https://doi.org/10.1021/jp4100608"""
+)
+
+entry(
+ index = 2,
+ label = "O=C=OX;Proton",
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.25,
+ A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff, 0 default
+ V0 = None, # Reference potential
+ Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ rank = 0,
+ shortDesc = u"""Default""",
+ longDesc = u"""https://doi.org/10.1021/jp4100608"""
+)
+
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/dictionary.txt
new file mode 100644
index 0000000000..07438b8829
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/dictionary.txt
@@ -0,0 +1,29 @@
+H
+1 *4 H u0 p0 c+1
+
+e
+1 * e u0 p0 c-1
+
+CO2X
+1 *1 O u0 p2 c0 {2,D}
+2 *2 C u0 p0 c0 {1,D} {3,D}
+3 O u0 p2 c0 {2,D}
+4 *3 X u0 p0 c0
+
+CO2HX
+1 *1 O u0 p2 c0 {2,S} {4,S}
+2 *2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 O u0 p2 c0 {2,D}
+4 *4 H u0 p0 c0 {1,S}
+5 *3 X u0 p0 c0 {2,S}
+
+N2X
+1 *1 N u0 p1 c0 {2,T}
+2 *2 N u0 p1 c0 {1,T}
+3 *3 X u0 p0 c0
+
+HNNX
+1 *1 N u0 p1 c0 {2,D} {3,S}
+2 *2 N u0 p1 c0 {1,D} {4,S}
+3 *4 H u0 p0 c0 {1,S}
+4 *3 X u0 p0 c0 {2,S}
\ No newline at end of file
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py
new file mode 100644
index 0000000000..d5be1fb1bd
--- /dev/null
+++ b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/training/reactions.py
@@ -0,0 +1,77 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Surface_Proton_Electron_Reduction_Beta_vdW/training"
+shortDesc = u"Reaction kinetics used to generate rate rules"
+longDesc = u"""
+Put kinetic parameters for specific reactions in this file to use as a
+training set for generating rate rules to populate this kinetics family.
+"""
+
+entry(
+ index = 1,
+ label = "CO2X + H <=> CO2HX",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.29, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.19, 'V'), # reference potential
+ Ea = (1.00, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
+ longDesc = u"""
+""",
+ metal = "Cu",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
+entry(
+ index = 2,
+ label = "CO2X + H <=> CO2HX",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ alpha = 0.29, # charge transfer coeff
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (-0.50, 'V'), # reference potential
+ Ea = (0.90, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
+ longDesc = u"""
+""",
+ metal = "Cu",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
+
+entry(
+ index = 3,
+ label = "N2X + H <=> HNNX",
+ degeneracy = 1,
+ kinetics = SurfaceChargeTransfer(
+ A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+ n = 0, # temperature coeff
+ V0 = (0.0, 'V'), # reference potential
+ Ea = (1.46, 'eV/molecule'), # activation energy
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ electrons = 1, # electron stochiometric coeff
+ ),
+ shortDesc = u"""https://pubs.rsc.org/en/content/getauthorversionpdf/c8cy01845f Table 1""",
+ longDesc = u"""
+""",
+ metal = "Pt",
+ facet = "111",
+ site = "",
+ rank = 5,
+)
diff --git a/input/kinetics/families/Surface_vdW_to_Bidentate/rules.py b/input/kinetics/families/Surface_vdW_to_Bidentate/rules.py
index c41a59b831..07471ef41c 100644
--- a/input/kinetics/families/Surface_vdW_to_Bidentate/rules.py
+++ b/input/kinetics/families/Surface_vdW_to_Bidentate/rules.py
@@ -9,14 +9,20 @@
index = 1,
label = "Combined;VacantSite",
kinetics = SurfaceArrheniusBEP(
- A = (1.0e17, 'm^2/(mol*s)'),
+ A = (1.78e21, 'cm^2/(mol*s)'),
n = 0,
alpha = 0.0,
- E0 = (7, 'kcal/mol'),
+ E0 = (12, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 0,
shortDesc = u"""Default""",
- longDesc = u"""These values are made up."""
+ longDesc = u"""
+These values are based on training reaction 2.
+The other training reactions are barrierless.
+Details on the computational method to derive the rate constants for the BEP relation are provided in "Automatic mechanism generation involving
+kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+doi:10.1039/d3dd00184a
+"""
)
diff --git a/input/kinetics/families/Surface_vdW_to_Bidentate/template.cdx b/input/kinetics/families/Surface_vdW_to_Bidentate/template.cdx
new file mode 100644
index 0000000000..4c16497df2
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diff --git a/input/kinetics/families/Surface_vdW_to_Bidentate/template.eps b/input/kinetics/families/Surface_vdW_to_Bidentate/template.eps
new file mode 100644
index 0000000000..14cd6e7e44
--- /dev/null
+++ b/input/kinetics/families/Surface_vdW_to_Bidentate/template.eps
@@ -0,0 +1,693 @@
+%!PS-Adobe-2.0 EPSF-1.2
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diff --git a/input/kinetics/families/Surface_vdW_to_Bidentate/training/reactions.py b/input/kinetics/families/Surface_vdW_to_Bidentate/training/reactions.py
index 13ec26a5b4..96a317934a 100644
--- a/input/kinetics/families/Surface_vdW_to_Bidentate/training/reactions.py
+++ b/input/kinetics/families/Surface_vdW_to_Bidentate/training/reactions.py
@@ -13,7 +13,7 @@
index = 1,
label = "HCCHX_vdW + X <=> HCCH_2X",
kinetics = SurfaceArrhenius(
- A = (5.0E17, 'm^2/(mol*s)'),
+ A = (1.0E21, 'cm^2/(mol*s)'),
n = 0,
Ea = (0, 'J/mol'),
Tmin = (200, 'K'),
@@ -22,7 +22,11 @@
rank = 8,
shortDesc = u"""Default""",
longDesc = u"""
- Barrierless according to DFT calculations by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.""",
+ Barrierless according to DFT calculations by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+ Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+ kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+ doi:10.1039/d3dd00184a
+ """,
metal = "Pt",
)
@@ -31,16 +35,20 @@
index = 2,
label = "H2CCH2X_vdW + X <=> H2CCH2_2X",
kinetics = SurfaceArrhenius(
- A = (9.122E16, 'm^2/(mol*s)'),
- n = 0.088,
- Ea = (11732.0, 'J/mol'),
+ A = (1.78E21, 'cm^2/(mol*s)'),
+ n = 0.0,
+ Ea = (12, 'kJ/mol'),
Tmin = (200, 'K'),
Tmax = (3000, 'K'),
),
rank = 8,
shortDesc = u"""Default""",
longDesc = u"""
- Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.""",
+ Calculated with DFT by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+ Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+ kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+ doi:10.1039/d3dd00184a
+ """,
metal = "Pt",
)
@@ -48,7 +56,7 @@
index = 3,
label = "H2COX_vdW + X <=> H2CO_2X",
kinetics = SurfaceArrhenius(
- A = (5.0E17, 'm^2/(mol*s)'),
+ A = (1.0E21, 'cm^2/(mol*s)'),
n = 0,
Ea = (0, 'J/mol'),
Tmin = (200, 'K'),
@@ -57,6 +65,10 @@
rank = 8,
shortDesc = u"""Default""",
longDesc = u"""
- Barrierless according to DFT calculations by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.""",
+ Barrierless according to DFT calculations by Katrín Blöndal at Brown University, using the vdW-DF-cx functional in Quantum ESPRESSO.
+ Details on the computational method to derive the rate constants are provided in "Automatic mechanism generation involving
+ kinetics of surface reactions with bidentate adsorbates" by B. Kreitz, K. Blöndal, K. Badger, R. H. West and C. F. Goldsmith, Digital Discovery, 2024, 3, 173
+ doi:10.1039/d3dd00184a
+ """,
metal = "Pt",
)
diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py
index 75d463edeb..ae3e50700e 100644
--- a/input/kinetics/families/recommended.py
+++ b/input/kinetics/families/recommended.py
@@ -109,24 +109,26 @@
'Surface_Adsorption_Dissociative',
'Surface_Dissociation',
'Surface_Abstraction',
- 'Surface_EleyRideal_Addition_Multiple_Bond',
- 'Surface_Migration',
'Surface_Dissociation_Double_vdW',
- 'Surface_Addition_Single_vdW',
'Surface_Dissociation_vdW',
'Surface_Abstraction_vdW',
- 'Surface_Dual_Adsorption_vdW',
'Surface_Dissociation_Beta',
- 'Surface_Adsorption_Abstraction_vdW',
'Surface_Adsorption_Bidentate',
'Surface_Bidentate_Dissociation',
- 'Surface_DoubleBond_to_Bidentate',
+ 'Surface_Monodentate_to_Bidentate',
'Surface_Dissociation_to_Bidentate',
'Surface_vdW_to_Bidentate',
- 'Surface_Abstraction_Single_vdW',
'Surface_Adsorption_Dissociative_Double',
'Surface_Abstraction_Beta',
'Surface_Abstraction_Beta_double_vdW',
+ 'Surface_Dissociation_Double',
+ 'Surface_Dissociation_Beta_vdW',
+ 'Surface_Abstraction_Beta_vdW',
+ 'Surface_Abstraction_Single_vdW',
+ #'Surface_Carbonate_Deposition',
+ #'Surface_Carbonate_F_CO_Decomposition',
+ #'Surface_Carbonate_2F_Decomposition',
+ #'Surface_Carbonate_CO_Decomposition'
}
# reaction families for halogen chemistry only
@@ -146,4 +148,25 @@
# Surface chemistry families that are under development and not yet working well.
surface_development = {
#'Surface_Adsorption_Double',
+ 'Surface_EleyRideal_Addition_Multiple_Bond',
+ 'Surface_Migration',
+}
+
+# Electrochemical families!
+electrochem = {
+ 'Surface_Proton_Electron_Reduction_Alpha',
+ 'Surface_Proton_Electron_Reduction_Alpha_vdW',
+ 'Surface_Proton_Electron_Reduction_Beta',
+ 'Surface_Proton_Electron_Reduction_Beta_vdW',
+ 'Surface_Proton_Electron_Reduction_Beta_Dissociation',
+ '1,2_Elimination_LiR',
+ '1,2_Intra_Elimination_LiR',
+ 'Cation_Addition_MultipleBond',
+ 'Cation_NO_Substitution',
+ 'Cation_NO_Ring_Opening',
+ 'Cation_Li_Abstraction',
+ 'Cation_R_Recombination',
+ 'Cation_Addition_MultipleBond_Disprop',
+ 'Li_Abstraction',
+ 'R_Addition_MultipleBond_Disprop',
}
diff --git a/input/kinetics/libraries/C6H5_C4H4_Mebel/reactions.py b/input/kinetics/libraries/C6H5_C4H4_Mebel/reactions.py
index 9b75dd1ab0..16b309ceaa 100644
--- a/input/kinetics/libraries/C6H5_C4H4_Mebel/reactions.py
+++ b/input/kinetics/libraries/C6H5_C4H4_Mebel/reactions.py
@@ -88,7 +88,6 @@
],
),
],
- comment = 'fit btw. 500 and 1375 K with MAE of 1.9%, 4.6%\nfit btw. 500 and 1650 K with MAE of 2.8%, 6.0%\nfit btw. 500 and 1800 K with MAE of 2.5%, 4.6%\nfit btw. 500 and 2250 K with MAE of 3.7%, 12.1%',
),
longDesc =
u"""
@@ -156,7 +155,6 @@
],
),
],
- comment = 'fit btw. 500 and 800 K with MAE of 4.3%, 7.4%\nfit btw. 500 and 1000 K with MAE of 1.6%, 2.7%\nfit btw. 500 and 1250 K with MAE of 0.1%, 0.2%\nfit btw. 500 and 1650 K with MAE of 1.3%, 2.2%',
),
longDesc =
u"""
@@ -239,7 +237,6 @@
],
),
],
- comment = 'fit btw. 500 and 1250 K with MAE of 0.7%, 2.6%\nfit btw. 500 and 1375 K with MAE of 1.6%, 3.8%\nfit btw. 500 and 1650 K with MAE of 4.1%, 11.3%\nfit btw. 500 and 1800 K with MAE of 2.8%, 8.3%',
),
longDesc =
u"""
@@ -322,7 +319,6 @@
],
),
],
- comment = 'fit btw. 500 and 1250 K with MAE of 0.5%, 1.5%\nfit btw. 500 and 1500 K with MAE of 3.0%, 7.7%\nfit btw. 500 and 1650 K with MAE of 4.6%, 12.6%\nfit btw. 500 and 2000 K with MAE of 5.6%, 16.9%',
),
longDesc =
u"""
@@ -395,7 +391,6 @@
],
),
],
- comment = 'fit btw. 500 and 800 K with MAE of 7.9%, 13.7%\nfit btw. 500 and 1000 K with MAE of 2.4%, 5.5%\nfit btw. 500 and 1250 K with MAE of 0.6%, 1.5%\nfit btw. 500 and 1650 K with MAE of 0.4%, 0.6%',
),
longDesc =
u"""
@@ -478,7 +473,6 @@
],
),
],
- comment = 'fit btw. 500 and 1125 K with MAE of 1.1%, 2.5%\nfit btw. 500 and 1375 K with MAE of 3.1%, 6.3%\nfit btw. 500 and 1650 K with MAE of 7.5%, 24.6%\nfit btw. 500 and 2000 K with MAE of 8.9%, 35.7%',
),
longDesc =
u"""
@@ -561,7 +555,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 2.0%, 5.3%\nfit btw. 600 and 2500 K with MAE of 7.5%, 17.2%\nfit btw. 600 and 2500 K with MAE of 4.3%, 14.0%\nfit btw. 500 and 2500 K with MAE of 27.1%, 73.7%',
),
longDesc =
u"""
@@ -682,7 +675,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 0.9%, 2.7% from P2\nfit btw. 500 and 2500 K with MAE of 1.2%, 3.1% from P3\nfit btw. 500 and 2500 K with MAE of 2.1%, 4.1% from P2\nfit btw. 500 and 2500 K with MAE of 5.4%, 12.4% from P3\nfit btw. 500 and 2500 K with MAE of 5.9%, 10.9% from P2\nfit btw. 500 and 2500 K with MAE of 4.8%, 13.7% from P3\nfit btw. 500 and 2500 K with MAE of 6.6%, 19.7% from P2\nfit btw. 500 and 2500 K with MAE of 6.3%, 15.6% from P3',
),
longDesc =
u"""
@@ -769,7 +761,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 5.0%, 18.5%\nfit btw. 500 and 2500 K with MAE of 6.7%, 16.3%\nfit btw. 500 and 2500 K with MAE of 3.3%, 7.1%\nfit btw. 500 and 2500 K with MAE of 10.3%, 28.6%',
),
longDesc =
u"""
@@ -852,7 +843,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 2.8%, 10.3%\nfit btw. 500 and 2500 K with MAE of 8.8%, 18.5%\nfit btw. 500 and 2500 K with MAE of 5.5%, 12.4%\nfit btw. 500 and 2500 K with MAE of 8.4%, 14.5%',
),
longDesc =
u"""
@@ -925,7 +915,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 9.8%, 18.0%\nfit btw. 500 and 2500 K with MAE of 1.4%, 3.9%\nfit btw. 500 and 2500 K with MAE of 2.8%, 5.8%\nfit btw. 500 and 2500 K with MAE of 4.2%, 12.1%',
),
longDesc =
u"""
@@ -1056,7 +1045,6 @@
],
),
],
- comment = 'fit btw. 500 and 1125 K with MAE of 0.3%, 0.8% from P2\nfit btw. 500 and 1125 K with MAE of 0.7%, 1.3% from P3\nfit btw. 500 and 1375 K with MAE of 0.9%, 1.8% from P2\nfit btw. 500 and 1375 K with MAE of 0.9%, 1.6% from P3\nfit btw. 500 and 1650 K with MAE of 1.7%, 3.5% from P2\nfit btw. 500 and 1650 K with MAE of 1.7%, 3.7% from P3\nfit btw. 500 and 2000 K with MAE of 31.6%, 154.8% from P2\nfit btw. 500 and 2000 K with MAE of 29.8%, 142.2% from P3',
),
longDesc =
u"""
@@ -1191,7 +1179,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 1.5%, 2.7% from P2\nfit btw. 500 and 2500 K with MAE of 1.3%, 2.0% from P3\nfit btw. 500 and 2500 K with MAE of 6.5%, 17.4% from P2\nfit btw. 500 and 2500 K with MAE of 1.3%, 5.7% from P3\nfit btw. 500 and 2500 K with MAE of 3.7%, 9.9% from P2\nfit btw. 500 and 2500 K with MAE of 4.4%, 13.2% from P3\nfit btw. 500 and 2500 K with MAE of 22.8%, 76.6% from P2\nfit btw. 500 and 2500 K with MAE of 6.4%, 14.7% from P3',
),
longDesc =
u"""
@@ -1278,7 +1265,6 @@
],
),
],
- comment = 'fit btw. 500 and 1375 K with MAE of 2.2%, 6.2%\nfit btw. 500 and 1650 K with MAE of 3.2%, 8.6%\nfit btw. 500 and 1800 K with MAE of 2.2%, 4.4%\nfit btw. 500 and 2250 K with MAE of 2.5%, 4.4%',
),
longDesc =
u"""
@@ -1361,7 +1347,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 0.7%, 1.2%\nfit btw. 500 and 2500 K with MAE of 3.5%, 7.6%\nfit btw. 500 and 2500 K with MAE of 2.3%, 5.9%\nfit btw. 500 and 2500 K with MAE of 17.2%, 39.2%',
),
longDesc =
u"""
@@ -1439,7 +1424,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 1.1%, 2.6%\nfit btw. 500 and 2500 K with MAE of 1.7%, 3.3%\nfit btw. 500 and 2500 K with MAE of 16.8%, 45.7%\nfit btw. 500 and 2500 K with MAE of 6.1%, 18.2%',
),
longDesc =
u"""
@@ -1522,7 +1506,6 @@
],
),
],
- comment = 'fit btw. 500 and 1250 K with MAE of 0.8%, 1.3%\nfit btw. 500 and 1375 K with MAE of 1.6%, 3.1%\nfit btw. 500 and 1650 K with MAE of 4.0%, 10.0%\nfit btw. 500 and 1800 K with MAE of 2.4%, 4.7%',
),
longDesc =
u"""
@@ -1605,7 +1588,6 @@
],
),
],
- comment = 'fit btw. 500 and 1250 K with MAE of 1.1%, 2.4%\nfit btw. 500 and 1500 K with MAE of 5.1%, 20.8%\nfit btw. 500 and 1650 K with MAE of 3.6%, 6.4%\nfit btw. 500 and 2000 K with MAE of 1.1%, 1.8%',
),
longDesc =
u"""
@@ -1688,7 +1670,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 6.0%, 22.1%\nfit btw. 600 and 2500 K with MAE of 9.0%, 24.4%\nfit btw. 600 and 2500 K with MAE of 7.8%, 19.9%\nfit btw. 500 and 2500 K with MAE of 20.8%, 47.5%',
),
longDesc =
u"""
@@ -1814,7 +1795,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 6.8%, 24.2% from P3\nfit btw. 500 and 2500 K with MAE of 1.8%, 6.8% from P2\nfit btw. 500 and 2500 K with MAE of 12.0%, 26.5% from P3\nfit btw. 500 and 2500 K with MAE of 0.8%, 1.8% from P2\nfit btw. 500 and 2500 K with MAE of 33.5%, 126.4% from P3\nfit btw. 500 and 2500 K with MAE of 9.1%, 20.9% from P2\nfit btw. 500 and 2500 K with MAE of 8.8%, 21.0% from P3\nfit btw. 500 and 2500 K with MAE of 7.9%, 23.5% from P2',
),
longDesc =
u"""
@@ -1901,7 +1881,6 @@
],
),
],
- comment = 'fit btw. 500 and 2500 K with MAE of 2.6%, 9.1%\nfit btw. 500 and 2500 K with MAE of 11.0%, 21.9%\nfit btw. 500 and 2500 K with MAE of 6.7%, 14.9%\nfit btw. 500 and 2500 K with MAE of 6.8%, 12.3%',
),
longDesc =
u"""
@@ -1924,7 +1903,6 @@
n = 2.96,
Ea = (4436.3, 'cal/mol'),
T0 = (1, 'K'),
- comment = 'fit btw. 500 and 2500 K',
),
],
),
@@ -1947,7 +1925,6 @@
n = 2.88,
Ea = (8611.9, 'cal/mol'),
T0 = (1, 'K'),
- comment = 'fit btw. 500 and 2500 K',
),
],
),
diff --git a/input/kinetics/libraries/Chung_solvation_corrections/dictionary.txt b/input/kinetics/libraries/Chung_solvation_corrections/dictionary.txt
new file mode 100644
index 0000000000..4d3e2110f5
--- /dev/null
+++ b/input/kinetics/libraries/Chung_solvation_corrections/dictionary.txt
@@ -0,0 +1,4262 @@
+C=C=[C]C
+multiplicity 2
+1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+2 C u0 p0 c0 {4,D} {8,S} {9,S}
+3 C u1 p0 c0 {1,S} {4,D}
+4 C u0 p0 c0 {2,D} {3,D}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+
+[CH2]C=C=C
+multiplicity 2
+1 C u0 p0 c0 {2,S} {4,D} {5,S}
+2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 C u0 p0 c0 {4,D} {8,S} {9,S}
+4 C u0 p0 c0 {1,D} {3,D}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+C=[C]C
+multiplicity 2
+1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {3,D} {7,S} {8,S}
+3 C u1 p0 c0 {1,S} {2,D}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+
+[CH]=CC
+multiplicity 2
+1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,D} {7,S}
+3 C u1 p0 c0 {2,D} {8,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+
+CC(=O)C(C)O[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {7,D}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
+6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S}
+7 C u0 p0 c0 {2,D} {4,S} {6,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+
+[CH2]C(OO)C(C)=O
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {14,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S}
+6 C u0 p0 c0 {3,D} {4,S} {5,S}
+7 C u1 p0 c0 {4,S} {12,S} {13,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {2,S}
+
+CC(C)(C)O[O]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u1 p2 c0 {1,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+
+[CH2]C(C)(C)OO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {15,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 C u1 p0 c0 {3,S} {13,S} {14,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+
+CC(C)(C=O)CO[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {8,D}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S}
+8 C u0 p0 c0 {2,D} {4,S} {17,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {8,S}
+
+CC(C)([C]=O)COO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {5,S}
+2 O u0 p2 c0 {1,S} {17,S}
+3 O u0 p2 c0 {8,D}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S}
+8 C u1 p0 c0 {3,D} {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {2,S}
+
+CC(C)(C=O)O[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {7,D}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 C u0 p0 c0 {2,D} {4,S} {14,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+
+CC(C)([C]=O)OO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {14,S}
+3 O u0 p2 c0 {7,D}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {3,D} {4,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {2,S}
+
+[CH2]C(C)(C=O)OO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {14,S}
+3 O u0 p2 c0 {7,D}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+6 C u1 p0 c0 {4,S} {11,S} {12,S}
+7 C u0 p0 c0 {3,D} {4,S} {13,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {2,S}
+
+CC(C)(CO)O[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {5,S} {16,S}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+
+CC(C)([CH]O)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {7,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {2,S} {4,S} {14,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]C(C)(CO)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {5,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u1 p0 c0 {4,S} {13,S} {14,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CC(C)(COO)O[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {4,S} {5,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 O u1 p2 c0 {2,S}
+5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
+7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S}
+9 H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {7,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {8,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {3,S}
+
+[CH2]C(C)(COO)OO
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {3,S} {6,S}
+3 O u0 p2 c0 {2,S} {16,S}
+4 O u0 p2 c0 {1,S} {17,S}
+5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+8 C u1 p0 c0 {5,S} {14,S} {15,S}
+9 H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {7,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {8,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {3,S}
+17 H u0 p0 c0 {4,S}
+
+CC(C)(CO[O])OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 O u1 p2 c0 {2,S}
+5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S}
+9 H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {7,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {8,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {3,S}
+
+CC(C)(O)CO[O]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {16,S}
+2 O u0 p2 c0 {3,S} {5,S}
+3 O u1 p2 c0 {2,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {1,S}
+
+[CH2]C(C)(O)COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u1 p0 c0 {4,S} {13,S} {14,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CC(C)C(O)O[O]
+multiplicity 2
+1 O u0 p2 c0 {5,S} {16,S}
+2 O u0 p2 c0 {3,S} {5,S}
+3 O u1 p2 c0 {2,S}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {2,S} {4,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {1,S}
+
+C[C](C)C(O)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S}
+5 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S}
+6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S}
+7 C u1 p0 c0 {4,S} {5,S} {6,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]C(C)C(O)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {5,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {2,S} {4,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u1 p0 c0 {4,S} {13,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CC(C)CO[O]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u1 p2 c0 {1,S}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+
+C[C](C)COO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {15,S}
+3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S}
+5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S}
+6 C u1 p0 c0 {3,S} {4,S} {5,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {2,S}
+
+[CH2]C(C)COO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {15,S}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 C u1 p0 c0 {3,S} {13,S} {14,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+
+CC(C)O[O]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u1 p2 c0 {1,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+C[C](C)OO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {5,S}
+2 O u0 p2 c0 {1,S} {12,S}
+3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S}
+5 C u1 p0 c0 {1,S} {3,S} {4,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {2,S}
+
+[CH2]C(C)OO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {12,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+5 C u1 p0 c0 {3,S} {10,S} {11,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {2,S}
+
+CC(CCO)O[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {6,S} {16,S}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S}
+6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+
+CC(C[CH]O)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {7,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S}
+5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {2,S} {5,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CC([CH]CO)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {6,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
+6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S}
+7 C u1 p0 c0 {4,S} {6,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CC(CO)CO[O]
+multiplicity 2
+1 O u0 p2 c0 {5,S} {16,S}
+2 O u0 p2 c0 {3,S} {6,S}
+3 O u1 p2 c0 {2,S}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {1,S}
+
+CC([CH]O)COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {7,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {2,S} {4,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+C[C](CO)COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {5,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S}
+5 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S}
+7 C u1 p0 c0 {4,S} {5,S} {6,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]C(CO)COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {6,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S}
+6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+7 C u1 p0 c0 {4,S} {13,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CC(CO[O])COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {4,S} {7,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 O u1 p2 c0 {2,S}
+5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S}
+6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S}
+7 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S}
+8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {7,S}
+11 H u0 p0 c0 {7,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {8,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {3,S}
+
+C[C](COO)COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 O u0 p2 c0 {2,S} {17,S}
+5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+6 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S}
+7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S}
+8 C u1 p0 c0 {5,S} {6,S} {7,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {3,S}
+17 H u0 p0 c0 {4,S}
+
+[CH2]C(COO)COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {4,S} {7,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 O u0 p2 c0 {2,S} {17,S}
+5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S}
+6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S}
+7 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S}
+8 C u1 p0 c0 {5,S} {14,S} {15,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {8,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {3,S}
+17 H u0 p0 c0 {4,S}
+
+CC(CO[O])OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 O u0 p2 c0 {1,S} {14,S}
+4 O u1 p2 c0 {2,S}
+5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {7,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {3,S}
+
+[CH2]C(COO)OO
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {3,S} {6,S}
+3 O u0 p2 c0 {2,S} {13,S}
+4 O u0 p2 c0 {1,S} {14,S}
+5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+7 C u1 p0 c0 {5,S} {11,S} {12,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {7,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {4,S}
+
+CC(O)C(C)O[O]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {16,S}
+2 O u0 p2 c0 {3,S} {5,S}
+3 O u1 p2 c0 {2,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {1,S}
+
+C[C](O)C(C)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {7,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
+6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S}
+7 C u1 p0 c0 {2,S} {4,S} {6,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]C(O)C(C)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {5,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u1 p0 c0 {5,S} {13,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]C(OO)C(C)O
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S}
+5 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u1 p0 c0 {5,S} {13,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CC(O)CCO[O]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {16,S}
+2 O u0 p2 c0 {3,S} {6,S}
+3 O u1 p2 c0 {2,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S}
+6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {1,S}
+
+CC(O)[CH]COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S}
+6 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
+7 C u1 p0 c0 {4,S} {5,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+C[C](O)CCOO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {7,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S}
+6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S}
+7 C u1 p0 c0 {2,S} {4,S} {6,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]C(O)CCOO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {5,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S}
+6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S}
+7 C u1 p0 c0 {5,S} {13,S} {14,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CCC(C)(O)O[O]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {16,S}
+2 O u0 p2 c0 {3,S} {4,S}
+3 O u1 p2 c0 {2,S}
+4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S}
+6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+7 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {7,S}
+11 H u0 p0 c0 {7,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {1,S}
+
+C[CH]C(C)(O)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S}
+5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {4,S} {6,S} {14,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]C(O)(CC)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S}
+5 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S}
+6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S}
+7 C u1 p0 c0 {4,S} {13,S} {14,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]CC(C)(O)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u1 p0 c0 {5,S} {13,S} {14,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CCC(C)O[O]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u1 p2 c0 {1,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S}
+4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+
+C[CH]C(C)OO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {15,S}
+3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S}
+5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S}
+6 C u1 p0 c0 {3,S} {5,S} {14,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+
+[CH2]C(CC)OO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {15,S}
+3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+6 C u1 p0 c0 {3,S} {13,S} {14,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+
+[CH2]CC(C)OO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {15,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S}
+4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 C u1 p0 c0 {4,S} {13,S} {14,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+
+CCC(C)[O]
+multiplicity 2
+1 O u1 p2 c0 {3,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S}
+4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+
+[CH2]CC(C)O
+multiplicity 2
+1 O u0 p2 c0 {2,S} {14,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S}
+3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+5 C u1 p0 c0 {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+CCC(CO)O[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {6,S} {16,S}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S}
+5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S}
+6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S}
+7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+
+CCC([CH]O)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {7,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S}
+5 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S}
+6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {2,S} {4,S} {14,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+C[CH]C(CO)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {5,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {4,S} {6,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]CC(CO)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {6,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S}
+5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S}
+6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S}
+7 C u1 p0 c0 {5,S} {13,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CCC(O)CO[O]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {16,S}
+2 O u0 p2 c0 {3,S} {6,S}
+3 O u1 p2 c0 {2,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S}
+5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S}
+6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S}
+7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {1,S}
+
+CC[C](O)COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {7,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u1 p0 c0 {2,S} {4,S} {5,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+C[CH]C(O)COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {4,S} {6,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]CC(O)COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {4,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S}
+5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S}
+6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S}
+7 C u1 p0 c0 {5,S} {13,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CCCC(O)O[O]
+multiplicity 2
+1 O u0 p2 c0 {6,S} {16,S}
+2 O u0 p2 c0 {3,S} {6,S}
+3 O u1 p2 c0 {2,S}
+4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S}
+5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S}
+6 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S}
+7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {1,S}
+
+CC[CH]C(O)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {5,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {2,S} {7,S} {10,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {4,S} {5,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+C[CH]CC(O)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {5,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {2,S} {4,S} {10,S}
+6 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {4,S} {6,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH2]CCC(O)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {5,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S}
+6 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S}
+7 C u1 p0 c0 {6,S} {13,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+CCCCO[O]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {5,S}
+2 O u1 p2 c0 {1,S}
+3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S}
+6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+
+CC[CH]COO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {15,S}
+3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S}
+5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
+6 C u1 p0 c0 {3,S} {4,S} {14,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+
+C[CH]CCOO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {15,S}
+3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S}
+6 C u1 p0 c0 {3,S} {5,S} {14,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+
+[CH2]CCCOO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {5,S}
+2 O u0 p2 c0 {1,S} {15,S}
+3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S}
+6 C u1 p0 c0 {4,S} {13,S} {14,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+
+CCCC[O]
+multiplicity 2
+1 O u1 p2 c0 {5,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+
+C[CH]CCO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {14,S}
+2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S}
+4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S}
+5 C u1 p0 c0 {2,S} {4,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+[CH2]CCCO
+multiplicity 2
+1 O u0 p2 c0 {4,S} {14,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u1 p0 c0 {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+CCCO[O]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u1 p2 c0 {1,S}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+C[CH]COO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {12,S}
+3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S}
+5 C u1 p0 c0 {3,S} {4,S} {11,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {2,S}
+
+[CH2]CCOO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {12,S}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u1 p0 c0 {3,S} {10,S} {11,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {2,S}
+
+COCO[O]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {3,S} {4,S}
+3 O u1 p2 c0 {2,S}
+4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+
+[CH2]OCOO
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {3,S} {4,S}
+3 O u0 p2 c0 {2,S} {10,S}
+4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+5 C u1 p0 c0 {1,S} {8,S} {9,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {3,S}
+
+CO[C]=O
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,D}
+3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+4 C u1 p0 c0 {1,S} {2,D}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+[CH2]OC=O
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,D}
+3 C u1 p0 c0 {1,S} {5,S} {6,S}
+4 C u0 p0 c0 {1,S} {2,D} {7,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {4,S}
+
+C[CH]O
+multiplicity 2
+1 O u0 p2 c0 {3,S} {8,S}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u1 p0 c0 {1,S} {2,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {1,S}
+
+[CH2]CO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {8,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u1 p0 c0 {2,S} {6,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {1,S}
+
+[CH2]C(C)C
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 C u1 p0 c0 {1,S} {12,S} {13,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+
+C[C](C)C
+multiplicity 2
+1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+4 C u1 p0 c0 {1,S} {2,S} {3,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+
+[CH2]C=C
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,D} {4,S}
+2 C u1 p0 c0 {1,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,D} {7,S} {8,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+CCC[CH]O
+multiplicity 2
+1 O u0 p2 c0 {5,S} {14,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+5 C u1 p0 c0 {1,S} {3,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+[CH2]COO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {9,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u1 p0 c0 {3,S} {7,S} {8,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {2,S}
+
+CCO[O]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u1 p2 c0 {1,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+
+[CH]=CC#C
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,D} {5,S}
+2 C u0 p0 c0 {1,S} {4,T}
+3 C u1 p0 c0 {1,D} {6,S}
+4 C u0 p0 c0 {2,T} {7,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {4,S}
+
+C#C[C]=C
+multiplicity 2
+1 C u0 p0 c0 {2,D} {5,S} {6,S}
+2 C u1 p0 c0 {1,D} {3,S}
+3 C u0 p0 c0 {2,S} {4,T}
+4 C u0 p0 c0 {3,T} {7,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {4,S}
+
+[CH]=CC=C
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,D} {5,S}
+2 C u0 p0 c0 {1,S} {4,D} {6,S}
+3 C u0 p0 c0 {1,D} {7,S} {8,S}
+4 C u1 p0 c0 {2,D} {9,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+
+C=[C]C=C
+multiplicity 2
+1 C u0 p0 c0 {2,D} {4,S} {5,S}
+2 C u0 p0 c0 {1,D} {6,S} {7,S}
+3 C u0 p0 c0 {4,D} {8,S} {9,S}
+4 C u1 p0 c0 {1,S} {3,D}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+[O]COC=O
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u1 p2 c0 {4,S}
+3 O u0 p2 c0 {5,D}
+4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+5 C u0 p0 c0 {1,S} {3,D} {8,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {5,S}
+
+O=[C]OCO
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {8,S}
+3 O u0 p2 c0 {5,D}
+4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+5 C u1 p0 c0 {1,S} {3,D}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {2,S}
+
+[O]COO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {7,S}
+3 O u1 p2 c0 {4,S}
+4 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+5 H u0 p0 c0 {4,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {2,S}
+
+[O]OCO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,S} {7,S}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+5 H u0 p0 c0 {4,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {2,S}
+
+[O]OCC=O
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {5,D}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {2,D} {4,S} {8,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {5,S}
+
+O=[C]COO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {8,S}
+3 O u0 p2 c0 {5,D}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5 C u1 p0 c0 {3,D} {4,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {2,S}
+
+[O]OCCCCO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {7,S} {16,S}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S}
+7 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+
+OCC[CH]COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {5,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S}
+7 C u1 p0 c0 {4,S} {6,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+OC[CH]CCOO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {6,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S}
+6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S}
+7 C u1 p0 c0 {4,S} {6,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+O[CH]CCCOO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {7,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S}
+7 C u1 p0 c0 {2,S} {5,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+[CH]=CCC
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+3 C u0 p0 c0 {1,S} {4,D} {10,S}
+4 C u1 p0 c0 {3,D} {11,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+
+C#C
+1 C u0 p0 c0 {2,T} {3,S}
+2 C u0 p0 c0 {1,T} {4,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+
+C[CH2]
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+[CH3]
+multiplicity 2
+1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+[C]#C
+multiplicity 2
+1 C u0 p0 c0 {2,T} {3,S}
+2 C u1 p0 c0 {1,T}
+3 H u0 p0 c0 {1,S}
+
+[CH]=C
+multiplicity 2
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u1 p0 c0 {1,D} {5,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+
+[H]
+multiplicity 2
+1 H u1 p0 c0
+
+[CH]=CO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,D} {4,S}
+3 C u1 p0 c0 {2,D} {5,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+
+[OH]
+multiplicity 2
+1 O u1 p2 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+C#CC#C
+1 C u0 p0 c0 {2,S} {3,T}
+2 C u0 p0 c0 {1,S} {4,T}
+3 C u0 p0 c0 {1,T} {5,S}
+4 C u0 p0 c0 {2,T} {6,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {4,S}
+
+C[C]=CC
+multiplicity 2
+1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+3 C u0 p0 c0 {1,S} {4,D} {11,S}
+4 C u1 p0 c0 {2,S} {3,D}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+
+C#CC
+1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,T}
+3 C u0 p0 c0 {2,T} {7,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+
+C#CC=C
+1 C u0 p0 c0 {2,D} {3,S} {5,S}
+2 C u0 p0 c0 {1,D} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {4,T}
+4 C u0 p0 c0 {3,T} {8,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+
+[CH2]C(C)(C)C=O
+multiplicity 2
+1 O u0 p2 c0 {6,D}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+5 C u1 p0 c0 {2,S} {13,S} {14,S}
+6 C u0 p0 c0 {1,D} {2,S} {15,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+
+C=C(C)C
+1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S}
+3 C u0 p0 c0 {1,S} {2,S} {4,D}
+4 C u0 p0 c0 {3,D} {11,S} {12,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+[CH]=O
+multiplicity 2
+1 O u0 p2 c0 {2,D}
+2 C u1 p0 c0 {1,D} {3,S}
+3 H u0 p0 c0 {2,S}
+
+C[C](C)CO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {14,S}
+2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+5 C u1 p0 c0 {2,S} {3,S} {4,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {1,S}
+
+[CH2]C(C)(C)O
+multiplicity 2
+1 O u0 p2 c0 {2,S} {14,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+5 C u1 p0 c0 {2,S} {12,S} {13,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+[O]O
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u1 p2 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+C=C(C)C=O
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 C u0 p0 c0 {3,D} {9,S} {10,S}
+5 C u0 p0 c0 {1,D} {3,S} {11,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+C[C](C)C=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
+4 C u1 p0 c0 {2,S} {3,S} {5,S}
+5 C u0 p0 c0 {1,D} {4,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+
+C=C(C)CO
+1 O u0 p2 c0 {2,S} {13,S}
+2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {3,S} {5,D}
+5 C u0 p0 c0 {4,D} {11,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {1,S}
+
+[CH2]C(C)CO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {14,S}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+5 C u1 p0 c0 {2,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+C=C(C)COO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {14,S}
+3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S}
+5 C u0 p0 c0 {3,S} {4,S} {6,D}
+6 C u0 p0 c0 {5,D} {12,S} {13,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {2,S}
+
+C=C(C)O
+1 O u0 p2 c0 {3,S} {10,S}
+2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {2,S} {4,D}
+4 C u0 p0 c0 {3,D} {8,S} {9,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {1,S}
+
+C[C](C)O
+multiplicity 2
+1 O u0 p2 c0 {4,S} {11,S}
+2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+4 C u1 p0 c0 {1,S} {2,S} {3,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {1,S}
+
+[CH2]C(C)O
+multiplicity 2
+1 O u0 p2 c0 {2,S} {11,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 C u1 p0 c0 {2,S} {9,S} {10,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {1,S}
+
+CC[C](C)O
+multiplicity 2
+1 O u0 p2 c0 {5,S} {14,S}
+2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+5 C u1 p0 c0 {1,S} {2,S} {4,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {1,S}
+
+C=C(O)CC
+1 O u0 p2 c0 {4,S} {13,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {2,S} {5,D}
+5 C u0 p0 c0 {4,D} {11,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {1,S}
+
+[CH2]CC(C)=O
+multiplicity 2
+1 O u0 p2 c0 {4,D}
+2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,D} {2,S} {3,S}
+5 C u1 p0 c0 {2,S} {11,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+C=C
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C[C]=O
+multiplicity 2
+1 O u0 p2 c0 {3,D}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u1 p0 c0 {1,D} {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+[CH2]CCC=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u1 p0 c0 {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,D} {3,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+
+[CH2]C=O
+multiplicity 2
+1 O u0 p2 c0 {3,D}
+2 C u1 p0 c0 {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {1,D} {2,S} {6,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+
+[CH2]CC=C
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {4,D} {7,S}
+3 C u1 p0 c0 {1,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,D} {10,S} {11,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+[CH2]CC=O
+multiplicity 2
+1 O u0 p2 c0 {4,D}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u1 p0 c0 {2,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,D} {2,S} {9,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+
+[CH2]C(=C)CO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {12,S}
+2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {4,S} {5,D}
+4 C u1 p0 c0 {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,D} {10,S} {11,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {1,S}
+
+C=C=C
+1 C u0 p0 c0 {3,D} {4,S} {5,S}
+2 C u0 p0 c0 {3,D} {6,S} {7,S}
+3 C u0 p0 c0 {1,D} {2,D}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+[CH2]O
+multiplicity 2
+1 O u0 p2 c0 {2,S} {5,S}
+2 C u1 p0 c0 {1,S} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {1,S}
+
+C=[C]CC
+multiplicity 2
+1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+3 C u0 p0 c0 {4,D} {10,S} {11,S}
+4 C u1 p0 c0 {1,S} {3,D}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+
+[CH2]C(=C)C
+multiplicity 2
+1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,D}
+3 C u1 p0 c0 {2,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,D} {10,S} {11,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+C=[C]CO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {9,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {4,D} {7,S} {8,S}
+4 C u1 p0 c0 {2,S} {3,D}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+
+[CH2]C(=O)CC
+multiplicity 2
+1 O u0 p2 c0 {4,D}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,D} {2,S} {5,S}
+5 C u1 p0 c0 {4,S} {11,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+C=C=O
+1 O u0 p2 c0 {3,D}
+2 C u0 p0 c0 {3,D} {4,S} {5,S}
+3 C u0 p0 c0 {1,D} {2,D}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+[CH2]C(C)=O
+multiplicity 2
+1 O u0 p2 c0 {3,D}
+2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,D} {2,S} {4,S}
+4 C u1 p0 c0 {3,S} {8,S} {9,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+
+C[CH]C(C)=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S}
+4 C u1 p0 c0 {2,S} {5,S} {12,S}
+5 C u0 p0 c0 {1,D} {3,S} {4,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+
+C=CC(C)=O
+1 O u0 p2 c0 {3,D}
+2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,D} {2,S} {4,S}
+4 C u0 p0 c0 {3,S} {5,D} {9,S}
+5 C u0 p0 c0 {4,D} {10,S} {11,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C=CC(C)O
+1 O u0 p2 c0 {2,S} {13,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {5,D} {10,S}
+5 C u0 p0 c0 {4,D} {11,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {1,S}
+
+C=CC
+1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,D} {7,S}
+3 C u0 p0 c0 {2,D} {8,S} {9,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+C[CH]CC
+multiplicity 2
+1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+4 C u1 p0 c0 {1,S} {3,S} {13,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+
+C[CH]CC=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+4 C u1 p0 c0 {2,S} {3,S} {11,S}
+5 C u0 p0 c0 {1,D} {2,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+
+[CH2]C(C)C=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u1 p0 c0 {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,D} {2,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+
+C[CH]CO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {11,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S}
+4 C u1 p0 c0 {2,S} {3,S} {10,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {1,S}
+
+C=C[CH]C
+multiplicity 2
+1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+2 C u1 p0 c0 {1,S} {3,S} {8,S}
+3 C u0 p0 c0 {2,S} {4,D} {9,S}
+4 C u0 p0 c0 {3,D} {10,S} {11,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+C=CC=C
+1 C u0 p0 c0 {2,S} {3,D} {5,S}
+2 C u0 p0 c0 {1,S} {4,D} {6,S}
+3 C u0 p0 c0 {1,D} {7,S} {8,S}
+4 C u0 p0 c0 {2,D} {9,S} {10,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+
+C[CH]C=CO
+multiplicity 2
+1 O u0 p2 c0 {5,S} {12,S}
+2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+3 C u1 p0 c0 {2,S} {4,S} {9,S}
+4 C u0 p0 c0 {3,S} {5,D} {10,S}
+5 C u0 p0 c0 {1,S} {4,D} {11,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {1,S}
+
+C=CC=CO
+1 O u0 p2 c0 {4,S} {11,S}
+2 C u0 p0 c0 {3,S} {4,D} {7,S}
+3 C u0 p0 c0 {2,S} {5,D} {6,S}
+4 C u0 p0 c0 {1,S} {2,D} {8,S}
+5 C u0 p0 c0 {3,D} {9,S} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {1,S}
+
+C=CC(C)[O]
+multiplicity 2
+1 O u1 p2 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {5,D} {10,S}
+5 C u0 p0 c0 {4,D} {11,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+C=CC=O
+1 O u0 p2 c0 {4,D}
+2 C u0 p0 c0 {3,D} {4,S} {5,S}
+3 C u0 p0 c0 {2,D} {6,S} {7,S}
+4 C u0 p0 c0 {1,D} {2,S} {8,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+
+CC[CH]C=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u1 p0 c0 {2,S} {5,S} {11,S}
+5 C u0 p0 c0 {1,D} {4,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+
+C=CC[O]
+multiplicity 2
+1 O u1 p2 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {4,D} {7,S}
+4 C u0 p0 c0 {3,D} {8,S} {9,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+
+C=CCC
+1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+3 C u0 p0 c0 {1,S} {4,D} {10,S}
+4 C u0 p0 c0 {3,D} {11,S} {12,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+[CH2]CCC
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 C u1 p0 c0 {2,S} {12,S} {13,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+
+CC[CH]CO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {14,S}
+2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S}
+4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+5 C u1 p0 c0 {2,S} {3,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+C=CCCO
+1 O u0 p2 c0 {3,S} {13,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {5,D} {10,S}
+5 C u0 p0 c0 {4,D} {11,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {1,S}
+
+[CH2]C(CCO)OO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {6,S} {15,S}
+3 O u0 p2 c0 {1,S} {16,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S}
+6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+7 C u1 p0 c0 {4,S} {13,S} {14,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {2,S}
+16 H u0 p0 c0 {3,S}
+
+C=CCO
+1 O u0 p2 c0 {2,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {4,D} {7,S}
+4 C u0 p0 c0 {3,D} {8,S} {9,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {1,S}
+
+C=CCOO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {11,S}
+3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 C u0 p0 c0 {3,S} {5,D} {8,S}
+5 C u0 p0 c0 {4,D} {9,S} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {2,S}
+
+[CH2]OO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {6,S}
+3 C u1 p0 c0 {1,S} {4,S} {5,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {2,S}
+
+OOC[CH]COO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 O u0 p2 c0 {1,S} {13,S}
+4 O u0 p2 c0 {2,S} {14,S}
+5 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+6 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S}
+7 C u1 p0 c0 {5,S} {6,S} {12,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {4,S}
+
+C=CO
+1 O u0 p2 c0 {2,S} {7,S}
+2 C u0 p0 c0 {1,S} {3,D} {4,S}
+3 C u0 p0 c0 {2,D} {5,S} {6,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {1,S}
+
+[CH2]C(O)CC
+multiplicity 2
+1 O u0 p2 c0 {2,S} {14,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S}
+4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
+5 C u1 p0 c0 {2,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+C=COO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {8,S}
+3 C u0 p0 c0 {1,S} {4,D} {5,S}
+4 C u0 p0 c0 {3,D} {6,S} {7,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {2,S}
+
+CCC(O)C[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {15,S}
+2 O u1 p2 c0 {5,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S}
+4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {1,S}
+
+C=O
+1 O u0 p2 c0 {2,D}
+2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+CC[CH]O
+multiplicity 2
+1 O u0 p2 c0 {4,S} {11,S}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u1 p0 c0 {1,S} {2,S} {10,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {1,S}
+
+CC(C[O])CO
+multiplicity 2
+1 O u0 p2 c0 {4,S} {15,S}
+2 O u1 p2 c0 {6,S}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {1,S}
+
+[CH2]OC
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u1 p0 c0 {1,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+C[O]
+multiplicity 2
+1 O u1 p2 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+CC(C)=C=O
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
+4 C u0 p0 c0 {2,S} {3,S} {5,D}
+5 C u0 p0 c0 {1,D} {4,D}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+
+CC(C)[CH]O
+multiplicity 2
+1 O u0 p2 c0 {5,S} {14,S}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+5 C u1 p0 c0 {1,S} {2,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+CC(C)=CO
+1 O u0 p2 c0 {5,S} {13,S}
+2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
+4 C u0 p0 c0 {2,S} {3,S} {5,D}
+5 C u0 p0 c0 {1,S} {4,D} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {1,S}
+
+CC(C)([O])CO
+multiplicity 2
+1 O u0 p2 c0 {4,S} {15,S}
+2 O u1 p2 c0 {3,S}
+3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S}
+5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
+6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {1,S}
+
+CC(C)=O
+1 O u0 p2 c0 {4,D}
+2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,D} {2,S} {3,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+
+CC(C)(C)[O]
+multiplicity 2
+1 O u1 p2 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+
+CC(C)([O])C=O
+multiplicity 2
+1 O u1 p2 c0 {3,S}
+2 O u0 p2 c0 {6,D}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 C u0 p0 c0 {2,D} {3,S} {13,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+
+CC(C)[O]
+multiplicity 2
+1 O u1 p2 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+CC(C)C=O
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+5 C u0 p0 c0 {1,D} {2,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+
+CC=C(C)O
+1 O u0 p2 c0 {4,S} {13,S}
+2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
+3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {2,S} {5,D}
+5 C u0 p0 c0 {3,S} {4,D} {12,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {1,S}
+
+C[CH]C(C)O
+multiplicity 2
+1 O u0 p2 c0 {2,S} {14,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S}
+5 C u1 p0 c0 {2,S} {4,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+CC=C(C)[O]
+multiplicity 2
+1 O u1 p2 c0 {5,S}
+2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S}
+4 C u0 p0 c0 {2,S} {5,D} {12,S}
+5 C u0 p0 c0 {1,S} {3,S} {4,D}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+
+CC=C=O
+1 O u0 p2 c0 {4,D}
+2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {4,D} {8,S}
+4 C u0 p0 c0 {1,D} {3,D}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+
+CC=CC
+1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+3 C u0 p0 c0 {1,S} {4,D} {11,S}
+4 C u0 p0 c0 {2,S} {3,D} {12,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+
+CC=CC=O
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {4,D} {9,S}
+4 C u0 p0 c0 {3,D} {5,S} {10,S}
+5 C u0 p0 c0 {1,D} {4,S} {11,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+CC=CCO
+1 O u0 p2 c0 {2,S} {13,S}
+2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {5,D} {12,S}
+5 C u0 p0 c0 {3,S} {4,D} {11,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+
+CC=CO
+1 O u0 p2 c0 {4,S} {10,S}
+2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {4,D} {8,S}
+4 C u0 p0 c0 {1,S} {3,D} {9,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {1,S}
+
+CC([O])C(C)O
+multiplicity 2
+1 O u0 p2 c0 {3,S} {15,S}
+2 O u1 p2 c0 {4,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S}
+4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S}
+5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S}
+6 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {1,S}
+
+CC=O
+1 O u0 p2 c0 {3,D}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,D} {2,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+
+CC([O])CCO
+multiplicity 2
+1 O u0 p2 c0 {5,S} {15,S}
+2 O u1 p2 c0 {4,S}
+3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S}
+5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S}
+6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {1,S}
+
+CCC(C)=O
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S}
+5 C u0 p0 c0 {1,D} {2,S} {4,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+
+CCC=C=O
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {5,D} {11,S}
+5 C u0 p0 c0 {1,D} {4,D}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+
+CCC=CO
+1 O u0 p2 c0 {5,S} {13,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {5,D} {11,S}
+5 C u0 p0 c0 {1,S} {4,D} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {1,S}
+
+CCC([O])CO
+multiplicity 2
+1 O u0 p2 c0 {5,S} {15,S}
+2 O u1 p2 c0 {3,S}
+3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S}
+6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {1,S}
+
+CCC=O
+1 O u0 p2 c0 {4,D}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,D} {2,S} {10,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+
+CCC[O]
+multiplicity 2
+1 O u1 p2 c0 {4,S}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+CCCC=O
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+5 C u0 p0 c0 {1,D} {3,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+
+CCC[CH]OO
+multiplicity 2
+1 O u0 p2 c0 {2,S} {6,S}
+2 O u0 p2 c0 {1,S} {15,S}
+3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S}
+6 C u1 p0 c0 {1,S} {4,S} {14,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {2,S}
+
+COC[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u1 p2 c0 {4,S}
+3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+
+COC=O
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,D}
+3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {2,D} {8,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+
+CC(C)C([O])O
+multiplicity 2
+1 O u0 p2 c0 {4,S} {15,S}
+2 O u1 p2 c0 {4,S}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S}
+5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
+6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {1,S}
+
+O=CO
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {3,D}
+3 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {1,S}
+
+C[CH]C
+multiplicity 2
+1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+3 C u1 p0 c0 {1,S} {2,S} {10,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+
+CCCC([O])O
+multiplicity 2
+1 O u0 p2 c0 {5,S} {15,S}
+2 O u1 p2 c0 {5,S}
+3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {2,S} {3,S} {11,S}
+6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {1,S}
+
+[CH2]CC
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 C u1 p0 c0 {1,S} {9,S} {10,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+
+[O]CO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u1 p2 c0 {3,S}
+3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+
+O=C=O
+1 O u0 p2 c0 {3,D}
+2 O u0 p2 c0 {3,D}
+3 C u0 p0 c0 {1,D} {2,D}
+
+C#C[CH2]
+multiplicity 2
+1 C u1 p0 c0 {2,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {3,T}
+3 C u0 p0 c0 {2,T} {6,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {3,S}
+
+C
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+[CH]=C=C
+multiplicity 2
+1 C u0 p0 c0 {2,D} {4,S} {5,S}
+2 C u0 p0 c0 {1,D} {3,D}
+3 C u1 p0 c0 {2,D} {6,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {3,S}
+
+[H][H]
+1 H u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+O
+1 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+[O]
+multiplicity 3
+1 O u2 p2 c0
+
+[C]=O
+multiplicity 3
+1 O u0 p2 c0 {2,D}
+2 C u2 p0 c0 {1,D}
+
+[O][O]
+multiplicity 3
+1 O u1 p2 c0 {2,S}
+2 O u1 p2 c0 {1,S}
+
+CC(=O)O[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {5,D}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {2,D} {4,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+
+CC(=O)OO
+1 O u0 p2 c0 {2,S} {5,S}
+2 O u0 p2 c0 {1,S} {9,S}
+3 O u0 p2 c0 {5,D}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {3,D} {4,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {2,S}
+
+CC(C)OO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {13,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {2,S}
+
+CCC(C)OO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {16,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S}
+4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {2,S}
+
+CCCCOO
+1 O u0 p2 c0 {2,S} {5,S}
+2 O u0 p2 c0 {1,S} {16,S}
+3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S}
+6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {2,S}
+
+CCOO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {10,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {2,S}
+
+CO[O]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u1 p2 c0 {1,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+
+COO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {7,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {2,S}
+
+[CH2]
+multiplicity 3
+1 C u2 p0 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+OO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {4,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+
+C1CO1
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+[CH]1CO1
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u1 p0 c0 {1,S} {2,S} {6,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+
+CO
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 O u0 p2 c0 {1,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+
+[O]OC=O
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,D}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {1,S} {2,D} {5,S}
+5 H u0 p0 c0 {4,S}
+
+O=COO
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {6,S}
+3 O u0 p2 c0 {4,D}
+4 C u0 p0 c0 {1,S} {3,D} {5,S}
+5 H u0 p0 c0 {4,S}
+6 H u0 p0 c0 {2,S}
+
+C=C(C)[C]=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 C u0 p0 c0 {3,D} {9,S} {10,S}
+5 C u1 p0 c0 {1,D} {3,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+
+C=C(C)C[O]
+multiplicity 2
+1 O u1 p2 c0 {3,S}
+2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {3,S} {5,D}
+5 C u0 p0 c0 {4,D} {11,S} {12,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+C=C(O)[CH]C
+multiplicity 2
+1 O u0 p2 c0 {4,S} {12,S}
+2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+3 C u1 p0 c0 {2,S} {4,S} {9,S}
+4 C u0 p0 c0 {1,S} {3,S} {5,D}
+5 C u0 p0 c0 {4,D} {10,S} {11,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {1,S}
+
+CC(C)(C)OO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {16,S}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {2,S}
+
+CCCOO
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {13,S}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {2,S}
+
+C=C=CC
+1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+2 C u0 p0 c0 {1,S} {4,D} {8,S}
+3 C u0 p0 c0 {4,D} {9,S} {10,S}
+4 C u0 p0 c0 {2,D} {3,D}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+
+[CH]=C=O
+multiplicity 2
+1 O u0 p2 c0 {3,D}
+2 C u1 p0 c0 {3,D} {4,S}
+3 C u0 p0 c0 {1,D} {2,D}
+4 H u0 p0 c0 {2,S}
+
+CC
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+
+C=C[C]=O
+multiplicity 2
+1 O u0 p2 c0 {4,D}
+2 C u0 p0 c0 {3,D} {4,S} {5,S}
+3 C u0 p0 c0 {2,D} {6,S} {7,S}
+4 C u1 p0 c0 {1,D} {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+C=C[O]
+multiplicity 2
+1 O u1 p2 c0 {3,S}
+2 C u0 p0 c0 {3,D} {4,S} {5,S}
+3 C u0 p0 c0 {1,S} {2,D} {6,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+
+CC(=O)CO[O]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {6,D}
+3 O u1 p2 c0 {1,S}
+4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S}
+6 C u0 p0 c0 {2,D} {4,S} {5,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+CC(=O)COO
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {12,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S}
+6 C u0 p0 c0 {3,D} {4,S} {5,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {2,S}
+
+CC(C)(C)O
+1 O u0 p2 c0 {2,S} {15,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {1,S}
+
+[CH2]C=CC
+multiplicity 2
+1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+2 C u0 p0 c0 {1,S} {3,D} {8,S}
+3 C u0 p0 c0 {2,D} {4,S} {9,S}
+4 C u1 p0 c0 {3,S} {10,S} {11,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+CC[C]=O
+multiplicity 2
+1 O u0 p2 c0 {4,D}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u1 p0 c0 {1,D} {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+CCCC
+1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S}
+2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+
+CCC
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+
+CC(C)(CO)OO
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {5,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+CC(C)(O)COO
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+CC(C)C(O)OO
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {5,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {2,S} {4,S} {9,S}
+6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+CC(C)C
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+
+CC(C)[C]=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+5 C u1 p0 c0 {1,D} {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+CC(C)CO
+1 O u0 p2 c0 {3,S} {15,S}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S}
+5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {1,S}
+
+CC(C)C[O]
+multiplicity 2
+1 O u1 p2 c0 {5,S}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+5 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+
+CC(C)COO
+1 O u0 p2 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {16,S}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S}
+6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {2,S}
+
+CC(CCO)OO
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {6,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S}
+6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+CC(CO)COO
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {6,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S}
+6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {6,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+CC(O)C(C)OO
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {5,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S}
+6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {6,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+CC(O)CCOO
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {4,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S}
+6 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S}
+7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+[CH2]C(O)=CC
+multiplicity 2
+1 O u0 p2 c0 {3,S} {12,S}
+2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {4,D} {5,S}
+4 C u0 p0 c0 {2,S} {3,D} {9,S}
+5 C u1 p0 c0 {3,S} {10,S} {11,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {1,S}
+
+CC=C[C]=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {4,D} {9,S}
+4 C u0 p0 c0 {3,D} {5,S} {10,S}
+5 C u1 p0 c0 {1,D} {4,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+
+[CH2]C=CC=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,D} {4,S} {6,S}
+3 C u0 p0 c0 {2,D} {5,S} {7,S}
+4 C u1 p0 c0 {2,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,D} {3,S} {10,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+CCC(C)(O)OO
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S}
+6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+7 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {7,S}
+11 H u0 p0 c0 {7,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+CCC(C)O
+1 O u0 p2 c0 {2,S} {15,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S}
+3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S}
+5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {1,S}
+
+CCC(CO)OO
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {6,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S}
+5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S}
+6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S}
+7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+CCC(O)COO
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {4,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S}
+5 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S}
+6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S}
+7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+CCCC(O)OO
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {6,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S}
+5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S}
+6 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S}
+7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+CCC[C]=O
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S}
+5 C u1 p0 c0 {1,D} {3,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+CCCCO
+1 O u0 p2 c0 {4,S} {15,S}
+2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S}
+3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {1,S}
+
+CCO
+1 O u0 p2 c0 {2,S} {9,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+
+CC[O]
+multiplicity 2
+1 O u1 p2 c0 {3,S}
+2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+COC
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+COCOO
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {3,S} {4,S}
+3 O u0 p2 c0 {2,S} {11,S}
+4 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {3,S}
+
+[O]C=O
+multiplicity 2
+1 O u1 p2 c0 {3,S}
+2 O u0 p2 c0 {3,D}
+3 C u0 p0 c0 {1,S} {2,D} {4,S}
+4 H u0 p0 c0 {3,S}
+
+O=CCCO
+1 O u0 p2 c0 {4,S} {11,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,D} {3,S} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {1,S}
+
+O=[C]CCO
+multiplicity 2
+1 O u0 p2 c0 {4,S} {10,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u1 p0 c0 {2,D} {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {1,S}
+
+O=CCO
+1 O u0 p2 c0 {3,S} {8,S}
+2 O u0 p2 c0 {4,D}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u0 p0 c0 {2,D} {3,S} {7,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {1,S}
+
+O=[C]CO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {7,S}
+2 O u0 p2 c0 {4,D}
+3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+4 C u1 p0 c0 {2,D} {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {1,S}
+
+[C]=C
+multiplicity 3
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u2 p0 c0 {1,D}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+OCCCCOO
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {7,S} {16,S}
+3 O u0 p2 c0 {1,S} {17,S}
+4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S}
+7 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {7,S}
+13 H u0 p0 c0 {7,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {2,S}
+17 H u0 p0 c0 {3,S}
+
+OCOO
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,S} {7,S}
+3 O u0 p2 c0 {1,S} {8,S}
+4 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+5 H u0 p0 c0 {4,S}
+6 H u0 p0 c0 {4,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+
diff --git a/input/kinetics/libraries/Chung_solvation_corrections/reactions.py b/input/kinetics/libraries/Chung_solvation_corrections/reactions.py
new file mode 100644
index 0000000000..a5cfbd4eac
--- /dev/null
+++ b/input/kinetics/libraries/Chung_solvation_corrections/reactions.py
@@ -0,0 +1,14231 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "Chung_solvation_corrections"
+shortDesc = ""
+longDesc = """
+
+"""
+autoGenerated=False
+entry(
+ index = 0,
+ label = "C=C=[C]C <=> [CH2]C=C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18225719551578953,B_g=0.23224359362632196,E_g=-0.05993383061324438,L_g=-0.04663637846886752,A_g=-0.01853139968080746,K_g=0.006853978916754342,S_h=0.20374277006659913,B_h=0.41532180052037515,E_h=-0.05137185481135232,L_h=-0.04131446542762296,A_h=-0.3006807563715825,K_h=0.09903449750304937,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.055, MAE_h(kcal/mol): 0.038)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.055, MAE_h(kcal/mol): 0.038)"""),
+)
+
+entry(
+ index = 1,
+ label = "C=[C]C <=> [CH]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0158484517839817,B_g=0.025488005019844755,E_g=-0.03718741716010137,L_g=0.02194006299234839,A_g=-0.07499059285390045,K_g=-0.1339128201617843,S_h=-0.05441399518616842,B_h=0.1373727966844667,E_h=0.008488671214547088,L_h=0.005270599830103071,A_h=0.004464249369308443,K_h=-0.10271438778776666,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.034, MAE_h(kcal/mol): 0.026000000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.034, MAE_h(kcal/mol): 0.026000000000000002)"""),
+)
+
+entry(
+ index = 2,
+ label = "CC(=O)C(C)O[O] <=> [CH2]C(OO)C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34153340289893214,B_g=-0.027745786310069714,E_g=0.30334171289220474,L_g=0.0010189337640950304,A_g=-0.07360513615308058,K_g=0.21242203320824316,S_h=-0.37186684114227914,B_h=-0.15127867690380678,E_h=0.20191748584170943,L_h=-0.008004860938070311,A_h=0.4886483792415448,K_h=0.19872873629220342,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.11)"""),
+)
+
+entry(
+ index = 3,
+ label = "CC(C)(C)O[O] <=> [CH2]C(C)(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41478667703275685,B_g=0.027034731812823544,E_g=0.010724461128568558,L_g=0.10030999732285178,A_g=-0.34450956914513775,K_g=-0.23700839180374478,S_h=-0.5361424213823485,B_h=0.17815213862447143,E_h=0.07208040073630528,L_h=0.11063861367975752,A_h=-0.26526731022522926,K_h=-0.3148651940228334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.149, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.149, MAE_h(kcal/mol): 0.11599999999999999)"""),
+)
+
+entry(
+ index = 4,
+ label = "CC(C)(C=O)CO[O] <=> CC(C)([C]=O)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3722406945377385,B_g=-0.2605684861764169,E_g=-0.14155848862186426,L_g=0.1571063915977316,A_g=0.015569894352070826,K_g=-0.17797620761484348,S_h=-0.5124797005873933,B_h=-0.2102815392577701,E_h=-0.07646401505953425,L_h=0.19501219371381368,A_h=0.13241007612121247,K_h=-0.40619537939592676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.086)"""),
+)
+
+entry(
+ index = 5,
+ label = "CC(C)(C=O)O[O] <=> CC(C)([C]=O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8444761766727453,B_g=-0.43971023673004533,E_g=-0.37094320334173253,L_g=0.3106208584155598,A_g=0.21098526329628176,K_g=-1.036878727077078,S_h=-0.9481068718023241,B_h=-0.48361235409094566,E_h=-0.42646409779681,L_h=0.323346534778646,A_h=0.6689703336514272,K_h=-1.2615426263719305,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.127)"""),
+)
+
+entry(
+ index = 6,
+ label = "CC(C)(C=O)O[O] <=> [CH2]C(C)(C=O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9367666521400579,B_g=-0.4182026708030323,E_g=-0.0978909459404679,L_g=0.2488910654123638,A_g=0.000659741286104696,K_g=-0.7614147487521641,S_h=-0.9716303138813239,B_h=-0.5988911481496395,E_h=-0.2080164275088106,L_h=0.24474935622737323,A_h=0.49877907321261916,K_h=-0.8840313320040891,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.165)"""),
+)
+
+entry(
+ index = 7,
+ label = "CC(C)(CO)O[O] <=> CC(C)([CH]O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7427880531078083,B_g=1.9483186442894505,E_g=0.25290815679886797,L_g=-0.38738542228320855,A_g=0.35275633522144645,K_g=1.640190141843619,S_h=0.931114868455761,B_h=2.1795359736929427,E_h=0.1642755802400693,L_h=-0.3609224662516757,A_h=0.28308032495005603,K_h=1.9356369506787712,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.474, MAE_h(kcal/mol): 0.37799999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.474, MAE_h(kcal/mol): 0.37799999999999995)"""),
+)
+
+entry(
+ index = 8,
+ label = "CC(C)(CO)O[O] <=> [CH2]C(C)(CO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12509427830418485,B_g=-0.868945247928495,E_g=0.44968699106769533,L_g=-0.05866566125217646,A_g=0.019777577665671887,K_g=-0.03003288943523266,S_h=0.45222332978983115,B_h=-1.3488923726521924,E_h=0.31243881218171504,L_h=-0.06368702548530665,A_h=0.3514075308142991,K_h=-0.16819737566302498,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.342, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.342, MAE_h(kcal/mol): 0.281)"""),
+)
+
+entry(
+ index = 9,
+ label = "CC(C)(COO)O[O] <=> [CH2]C(C)(COO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2632001208621012,B_g=2.467637662876129,E_g=-0.6657522622669833,L_g=-0.13989447448913353,A_g=-4.792969130339475,K_g=1.9121135085997714,S_h=-0.3198865582559636,B_h=2.874030964657887,E_h=-0.43924108737103756,L_h=-0.16374045675245102,A_h=-4.647811386478972,K_h=1.9237469466114174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.761, MAE_g(kcal/mol): 1.3880000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.726, MAE_h(kcal/mol): 1.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.761, MAE_g(kcal/mol): 1.3880000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.726, MAE_h(kcal/mol): 1.385)"""),
+)
+
+entry(
+ index = 10,
+ label = "CC(C)(CO[O])OO <=> [CH2]C(C)(COO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07532779395568728,B_g=3.0308368074475047,E_g=-0.2026945144675661,L_g=-0.24988800780025536,A_g=-0.09602167896317125,K_g=1.2546300037853004,S_h=-0.2955274438812313,B_h=5.617792347145035,E_h=-0.11597518763847105,L_h=-0.38130114153357636,A_h=-0.8727497560116988,K_h=2.1664144525581936,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.609)"""),
+)
+
+entry(
+ index = 11,
+ label = "CC(C)(O)CO[O] <=> [CH2]C(C)(O)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2899636257017484,B_g=2.4156940322834854,E_g=-0.056737750605003856,L_g=-0.26141881938961853,A_g=-0.615208749292629,K_g=1.036387586341867,S_h=-0.04294915772541571,B_h=4.855204724995351,E_h=0.15840388279373752,L_h=-0.4268232902748003,A_h=-1.989010020724641,K_h=1.7302521578556447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.53)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.53)"""),
+)
+
+entry(
+ index = 12,
+ label = "CC(C)C(O)O[O] <=> C[C](C)C(O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2464866749474489,B_g=1.96295757038224,E_g=0.3166025127429091,L_g=-0.34249369299315113,A_g=0.4845653137264302,K_g=1.3516632860538322,S_h=-0.22343238222745707,B_h=2.855030415618072,E_h=0.211652335041121,L_h=-0.32841921222291764,A_h=0.30784261455518563,K_h=2.054045850617095,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.684, MAE_h(kcal/mol): 0.56)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.684, MAE_h(kcal/mol): 0.56)"""),
+)
+
+entry(
+ index = 13,
+ label = "CC(C)C(O)O[O] <=> [CH2]C(C)C(O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06082814657885297,B_g=1.8026990815286748,E_g=0.14643324368030453,L_g=-0.2065723271381148,A_g=0.39920212176321707,K_g=1.170813538615066,S_h=-0.6100774281784814,B_h=2.750131551127425,E_h=-0.005827714693924815,L_h=-0.12267522692180097,A_h=0.2090133698967022,K_h=1.4534100532886451,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.493)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.493)"""),
+)
+
+entry(
+ index = 14,
+ label = "CC(C)CO[O] <=> C[C](C)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.44737056610759435,B_g=-0.049766484348497564,E_g=0.20257722712781415,L_g=-0.15925421600693912,A_g=0.31411015677318027,K_g=0.4712825224995223,S_h=0.5722009478973373,B_h=-0.2697462205120067,E_h=0.18734453387753014,L_h=-0.17521995513067276,A_h=0.2626136841633415,K_h=0.6008263892555467,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.157)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.157)"""),
+)
+
+entry(
+ index = 15,
+ label = "CC(C)CO[O] <=> [CH2]C(C)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2515300305567826,B_g=-0.022218620424259265,E_g=0.08438824095152511,L_g=-0.08235037342333507,A_g=0.21624120220891588,K_g=0.5248681758486927,S_h=0.33003924360324144,B_h=-0.16222305179441024,E_h=0.03348553549918057,L_h=-0.060754841991508,A_h=0.10992755918251133,K_h=0.3665742499359726,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.098, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.098, MAE_h(kcal/mol): 0.08)"""),
+)
+
+entry(
+ index = 16,
+ label = "CC(C)O[O] <=> C[C](C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5347862865164665,B_g=0.08700521471974042,E_g=0.12193485058961682,L_g=-0.16961948465751736,A_g=0.1448058818412463,K_g=0.36141360698688696,S_h=0.6358953038413785,B_h=0.011758055810132584,E_h=0.13836973907235822,L_h=-0.16855656814101533,A_h=-0.16267754023594902,K_h=0.5529584937192837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.10099999999999999)"""),
+)
+
+entry(
+ index = 17,
+ label = "CC(C)O[O] <=> [CH2]C(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5561838955624622,B_g=0.013898549760605597,E_g=-0.03870482211814216,L_g=0.15511250682194852,A_g=-0.34493473575173855,K_g=-0.3573378719305068,S_h=-0.7176885624008917,B_h=0.2165857337694372,E_h=0.001634692297792747,L_h=0.18557056286378198,A_h=-0.19370004160033877,K_h=-0.4952531225613263,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.154)"""),
+)
+
+entry(
+ index = 18,
+ label = "CC(CCO)O[O] <=> CC(C[CH]O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.0334260810131304,B_g=2.107316294240682,E_g=-0.14578816331166883,L_g=-0.34935500236864003,A_g=-1.0572060891478374,K_g=1.130737920713573,S_h=0.8804467376829203,B_h=4.783204959305126,E_h=0.3022421440820302,L_h=-0.6165942059934488,A_h=-2.9507955285255356,K_h=2.0970389910949176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.307, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.758, MAE_h(kcal/mol): 0.551)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.307, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.758, MAE_h(kcal/mol): 0.551)"""),
+)
+
+entry(
+ index = 19,
+ label = "CC(CCO)O[O] <=> CC([CH]CO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25386844689308696,B_g=1.264929298307268,E_g=2.349749225507954,L_g=-0.49528244439626423,A_g=-2.3108684723801844,K_g=0.7818300763277373,S_h=-0.2389949461207934,B_h=2.692638763272768,E_h=2.6121723177441987,L_h=-0.6886013021424092,A_h=-3.022311483939285,K_h=1.290256033234954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.991, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.0170000000000001, MAE_h(kcal/mol): 0.647)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.991, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.0170000000000001, MAE_h(kcal/mol): 0.647)"""),
+)
+
+entry(
+ index = 20,
+ label = "CC(CO)CO[O] <=> CC([CH]O)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4565629613606531,B_g=3.586177700255499,E_g=0.03942320707412283,L_g=-0.41776284327896246,A_g=-0.6093003995526247,K_g=1.9130151550241146,S_h=0.060051117952996336,B_h=6.351285378577501,E_h=0.264717525820142,L_h=-0.5921984393250441,A_h=-2.044736168024284,K_h=2.911181729524316,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.871, MAE_h(kcal/mol): 0.698)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.871, MAE_h(kcal/mol): 0.698)"""),
+)
+
+entry(
+ index = 21,
+ label = "CC(CO)CO[O] <=> C[C](CO)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9808227091343826,B_g=1.2388035433775224,E_g=-0.044906390207526306,L_g=-0.3184351274265333,A_g=-0.2020201122639924,K_g=0.7115383075226491,S_h=1.0933452507089059,B_h=3.060913679635144,E_h=0.1900787949854974,L_h=-0.5664831900844299,A_h=-1.5053390229638195,K_h=1.6705895542155769,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)"""),
+)
+
+entry(
+ index = 22,
+ label = "CC(CO)CO[O] <=> [CH2]C(CO)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09045053032495383,B_g=2.5869408787800614,E_g=-0.014081811228968009,L_g=-0.23669318207816145,A_g=-0.39453261954934277,K_g=1.1316249062204469,S_h=-0.48032097811915664,B_h=5.130456120016964,E_h=0.1939932599497186,L_h=-0.3565461823871812,A_h=-1.5162174237258121,K_h=1.8721844998729684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.687, MAE_h(kcal/mol): 0.5329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.687, MAE_h(kcal/mol): 0.5329999999999999)"""),
+)
+
+entry(
+ index = 23,
+ label = "CC(CO[O])COO <=> C[C](COO)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.32234226193202,B_g=0.1768253255935275,E_g=0.08800215710763196,L_g=-0.09864598319012104,A_g=-0.0028515484477191857,K_g=0.20210074731007188,S_h=0.3318571973693966,B_h=0.2127519038512955,E_h=0.16100619564448382,L_h=-0.09209988354021556,A_h=-0.18282164083834576,K_h=0.24835594192474555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.068)"""),
+)
+
+entry(
+ index = 24,
+ label = "CC(CO[O])COO <=> [CH2]C(COO)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15223896699802586,B_g=3.2346455516427137,E_g=-0.1818320289091887,L_g=-0.21877754093105167,A_g=-0.30485911785024555,K_g=0.8304969918660603,S_h=-0.636965550816615,B_h=5.871814733671547,E_h=-0.08196185911040672,L_h=-0.33119745608329193,A_h=-1.0150852732594198,K_h=1.5318093094540866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.645)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.645)"""),
+)
+
+entry(
+ index = 25,
+ label = "CC(CO[O])OO <=> [CH2]C(COO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10333014632146438,B_g=2.9301676176466622,E_g=-0.27098506803813666,L_g=-0.1928936911395441,A_g=-0.2758744840140459,K_g=0.8381133384912023,S_h=-0.5021730756066911,B_h=5.515891640276797,E_h=-0.1595107820626465,L_h=-0.3166318345778471,A_h=-1.0221811573144124,K_h=1.514384809042188,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.634)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.634)"""),
+)
+
+entry(
+ index = 26,
+ label = "CC(O)C(C)O[O] <=> C[C](O)C(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7387196485101625,B_g=3.485831050638975,E_g=-0.07025511651141562,L_g=-0.4411836589356792,A_g=-0.596787306492839,K_g=1.4635773995533923,S_h=0.4354145879116304,B_h=6.332981223117463,E_h=0.19712336582934864,L_h=-0.6508127873660792,A_h=-2.1172857181195974,K_h=2.621819201438796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.326, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.703)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.326, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.703)"""),
+)
+
+entry(
+ index = 27,
+ label = "CC(O)C(C)O[O] <=> [CH2]C(O)C(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.44910788482767006,B_g=2.4736779608733537,E_g=-0.17810082541332992,L_g=-0.2710290507905436,A_g=-0.6510840143392554,K_g=1.1409712411069302,S_h=0.1824624483603554,B_h=4.99218900736689,E_h=0.05789596308505432,L_h=-0.4648903624830412,A_h=-2.1884864638077635,K_h=1.9988914790987424,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.524)"""),
+)
+
+entry(
+ index = 28,
+ label = "CC(O)C(C)O[O] <=> [CH2]C(OO)C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7293659831649449,B_g=1.1736650870627852,E_g=-0.20133837960168424,L_g=-0.22610799966554831,A_g=-0.3674465745253777,K_g=0.23016907380445942,S_h=0.7927231380071992,B_h=3.1764710311257485,E_h=0.07213904440618125,L_h=-0.49567828916792706,A_h=-1.3258674017671384,K_h=1.0910361562075392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.39799999999999996)"""),
+)
+
+entry(
+ index = 29,
+ label = "CC(O)CCO[O] <=> CC(O)[CH]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20294375006453896,B_g=0.10589580687853818,E_g=-0.05308718215522454,L_g=0.06834919724044651,A_g=-0.03238596668900608,K_g=-0.054216072800337016,S_h=-0.38663771549228976,B_h=0.2962824811308845,E_h=0.020891807393315375,L_h=0.10072783347071809,A_h=-0.13463120511776494,K_h=-0.056855037944755805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.09300000000000001)"""),
+)
+
+entry(
+ index = 30,
+ label = "CC(O)CCO[O] <=> C[C](O)CCOO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5753163928594984,B_g=0.9308436414825846,E_g=-0.0,L_g=-0.1827776580859388,A_g=-0.10022203181803782,K_g=0.9445589297748278,S_h=0.5951306228188428,B_h=1.4308175794689266,E_h=0.0778934545127611,L_h=-0.18493281295388078,A_h=-0.9586334105450612,K_h=1.097010480076154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.225)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.225)"""),
+)
+
+entry(
+ index = 31,
+ label = "CC(O)CCO[O] <=> [CH2]C(O)CCOO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.003716542578389787,B_g=-2.0218284844789824,E_g=-0.02968102741597682,L_g=0.19106840691465446,A_g=0.5886065145451408,K_g=-0.37041541031284886,S_h=0.3535700161409756,B_h=-4.171316907819223,E_h=-0.1722657802606706,L_h=0.4063346581118823,A_h=1.0080553633330374,K_h=-1.4042006838039693,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5720000000000001, MAE_h(kcal/mol): 0.441)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5720000000000001, MAE_h(kcal/mol): 0.441)"""),
+)
+
+entry(
+ index = 32,
+ label = "CCC(C)(O)O[O] <=> C[CH]C(C)(O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5818258402157314,B_g=0.23449404445781244,E_g=0.2822299917368544,L_g=-0.1989999632653798,A_g=-0.5176916567476204,K_g=0.9924708080634977,S_h=0.8282392105758354,B_h=-0.0014587612881648278,E_h=0.40687711205823507,L_h=-0.21212148440012873,A_h=-0.4975915388976307,K_h=1.0371939368026617,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)"""),
+)
+
+entry(
+ index = 33,
+ label = "CCC(C)(O)O[O] <=> [CH2]C(O)(CC)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11390066781660851,B_g=2.3572189629584064,E_g=0.11541074231591482,L_g=-0.26059047755262044,A_g=-0.6919219999491362,K_g=1.466502252588456,S_h=-0.11879008379251776,B_h=3.2559991779363027,E_h=0.08159533617368189,L_h=-0.2163218372549953,A_h=-0.9883510902547105,K_h=1.7841383600129295,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.46)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.46)"""),
+)
+
+entry(
+ index = 34,
+ label = "CCC(C)(O)O[O] <=> [CH2]CC(C)(O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2936508464452002,B_g=0.9688667309384186,E_g=0.12728608546579936,L_g=-0.20830231539945598,A_g=0.583739089945435,K_g=1.0634223181546905,S_h=0.252761547624178,B_h=1.1586889598682086,E_h=-0.06436875814761484,L_h=-0.15629271067820247,A_h=0.4685262700153516,K_h=1.2132715556052702,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.387, MAE_h(kcal/mol): 0.32)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.387, MAE_h(kcal/mol): 0.32)"""),
+)
+
+entry(
+ index = 35,
+ label = "CCC(C)O[O] <=> C[CH]C(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5289732327400108,B_g=0.04067671551772176,E_g=-0.030531360629178432,L_g=0.13403010750153624,A_g=-0.38244469309615775,K_g=-0.4766557487519083,S_h=-0.6691242732848516,B_h=0.22555088480172658,E_h=0.0071618581836032005,L_h=0.1340667597952087,A_h=-0.2196352046029878,K_h=-0.631357749884725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.139)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.139)"""),
+)
+
+entry(
+ index = 36,
+ label = "CCC(C)O[O] <=> [CH2]C(CC)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5200300730839249,B_g=0.05456793481959285,E_g=-0.05882693134433539,L_g=0.14679976661702934,A_g=-0.3369152138961993,K_g=-0.4075295228856052,S_h=-0.6806257630392768,B_h=0.27769243778020103,E_h=-0.006223559465587633,L_h=0.16783085272630016,A_h=-0.21640980275980926,K_h=-0.5533909907846191,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.153)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.153)"""),
+)
+
+entry(
+ index = 37,
+ label = "CCC(C)O[O] <=> [CH2]CC(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33973744050898047,B_g=0.02811230924679455,E_g=0.07372242349283253,L_g=-0.10874002486752289,A_g=0.27701070511789283,K_g=0.5506860515115898,S_h=0.44353673618945266,B_h=-0.13450658731927853,E_h=0.02331085877569926,L_h=-0.08543649655055813,A_h=0.1499811857078009,K_h=0.41653865667030154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.10300000000000001)"""),
+)
+
+entry(
+ index = 38,
+ label = "CCC(C)[O] <=> [CH2]CC(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.009734849199411515,B_g=0.007557702955266017,E_g=0.08893312536691303,L_g=-0.02663155658242623,A_g=0.4791920874740441,K_g=0.3012378712354042,S_h=-0.021661505560437517,B_h=-0.049773814807232065,E_h=0.07697714717094903,L_h=0.0071618581836032005,A_h=0.9089548917013777,K_h=0.2715201915257549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.071)"""),
+)
+
+entry(
+ index = 39,
+ label = "CCC(CO)O[O] <=> CCC([CH]O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.43833211048796006,B_g=4.890412918297139,E_g=0.06079149428518048,L_g=-0.5226177250172022,A_g=-0.7654465010561373,K_g=2.14979630260709,S_h=-0.035867934587891975,B_h=7.924262544284521,E_h=0.315759509988442,L_h=-0.6888285463631786,A_h=-1.8825644294410155,K_h=3.3172964738741633,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.46399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.9009999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.46399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.9009999999999999)"""),
+)
+
+entry(
+ index = 40,
+ label = "CCC(CO)O[O] <=> C[CH]C(CO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19937381666083911,B_g=0.35110698200618473,E_g=0.14860305946571553,L_g=-0.013150842969686941,A_g=-0.407822741234985,K_g=-0.13548153833096657,S_h=-0.16357185620155762,B_h=0.9360555976428117,E_h=0.23082881509056413,L_h=-0.08388243929884484,A_h=-0.43901384315026815,K_h=0.04412936158166966,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.23199999999999998)"""),
+)
+
+entry(
+ index = 41,
+ label = "CCC(CO)O[O] <=> [CH2]CC(CO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6163742922314139,B_g=1.2316416851939191,E_g=-0.12700019757515396,L_g=-0.2278966315967655,A_g=-0.06455201961597726,K_g=0.7214637486491575,S_h=0.5628472825521196,B_h=3.0656564864363633,E_h=0.02825158796274998,L_h=-0.39983987167311824,A_h=-1.0280675156782133,K_h=1.309520478789211,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.44299999999999995, MAE_h(kcal/mol): 0.305)"""),
+)
+
+entry(
+ index = 42,
+ label = "CCC(O)CO[O] <=> CC[C](O)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9332920146999065,B_g=1.939639381147806,E_g=-0.11717738287092849,L_g=-0.35714728000340995,A_g=-0.32838255992924514,K_g=0.9530256096131713,S_h=0.8108880147512818,B_h=4.42104364552732,E_h=0.16021450610115817,L_h=-0.6119760169907159,A_h=-1.5099572119665525,K_h=1.9687852850761645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.467)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.467)"""),
+)
+
+entry(
+ index = 43,
+ label = "CCC(O)CO[O] <=> C[CH]C(O)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4001330900224981,B_g=2.8316609131724966,E_g=-0.004200352854866565,L_g=-0.3549334814655919,A_g=-0.3338364212277107,K_g=1.528334672013935,S_h=0.09775166722451245,B_h=5.207074074709923,E_h=0.15599949232882263,L_h=-0.5313409709112531,A_h=-1.3904487432180537,K_h=2.3787411898028883,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.539)"""),
+)
+
+entry(
+ index = 44,
+ label = "CCC(O)CO[O] <=> [CH2]CC(O)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3793292481339967,B_g=-0.08050309782224191,E_g=-0.011648098929115133,L_g=-0.10677546192667779,A_g=0.41996198089931147,K_g=0.5094228992951083,S_h=0.5623781331931118,B_h=-0.2188068627659897,E_h=-0.05274998105343769,L_h=-0.10067652025957662,A_h=0.3062299136335964,K_h=0.3797250929056596,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.102)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.102)"""),
+)
+
+entry(
+ index = 45,
+ label = "CCCC(O)O[O] <=> CC[CH]C(O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08842732371423276,B_g=2.1364768590865095,E_g=0.23166448738629677,L_g=-0.24785747073079978,A_g=-0.7968501862747208,K_g=1.3853100916451715,S_h=-0.11822563846996152,B_h=2.850822732304471,E_h=0.3036056094066466,L_h=-0.20822901081211104,A_h=-0.9715936615876514,K_h=1.537776302863967,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48700000000000004, MAE_h(kcal/mol): 0.40299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48700000000000004, MAE_h(kcal/mol): 0.40299999999999997)"""),
+)
+
+entry(
+ index = 46,
+ label = "CCCC(O)O[O] <=> C[CH]CC(O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.264834813159894,B_g=0.8237089870779164,E_g=0.2445367729240728,L_g=-0.20897671760302972,A_g=0.7238241563616655,K_g=1.0517302364731682,S_h=0.1555889866396908,B_h=0.8434572429086503,E_h=0.138882871183773,L_h=-0.13500505851322428,A_h=0.847276411909323,K_h=1.0882212600534926,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.336)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.336)"""),
+)
+
+entry(
+ index = 47,
+ label = "CCCC(O)O[O] <=> [CH2]CCC(O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.27959835705117014,B_g=-1.4795651300533292,E_g=0.32099345752487257,L_g=0.00037385339545932767,A_g=0.7877970697376174,K_g=0.40268408966210295,S_h=0.5938551229990403,B_h=-3.499099180948414,E_h=0.2111758552233787,L_h=0.2185356357928133,A_h=1.2685945276745165,K_h=-0.48493916712188956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.231, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5770000000000001, MAE_h(kcal/mol): 0.44299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.231, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5770000000000001, MAE_h(kcal/mol): 0.44299999999999995)"""),
+)
+
+entry(
+ index = 48,
+ label = "CCCCO[O] <=> CC[CH]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6065514775271885,B_g=-0.05841642565520358,E_g=-0.050345590588522796,L_g=0.16669463162245318,A_g=-0.3223569228494889,K_g=-0.4911773875049462,S_h=-0.757382996448191,B_h=0.11632704965772689,E_h=-0.0318948259537948,L_h=0.17634151531705075,A_h=-0.10292697109106706,K_h=-0.6859476760805214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.154)"""),
+)
+
+entry(
+ index = 49,
+ label = "CCCCO[O] <=> C[CH]CCOO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46884881019966945,B_g=-0.08352324682085452,E_g=0.15409357305785348,L_g=-0.16047107215686554,A_g=0.4585421852189672,K_g=0.7224533605783147,S_h=0.6114628848793012,B_h=-0.3706206631574147,E_h=0.06517510860840947,L_h=-0.13614861007580575,A_h=0.37341356793525793,K_h=0.590175232714323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)"""),
+)
+
+entry(
+ index = 50,
+ label = "CCCCO[O] <=> [CH2]CCCOO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2948677025951266,B_g=-0.1512640159863378,E_g=0.0778934545127611,L_g=-0.08624284701135276,A_g=0.3497068643878959,K_g=0.6037659032080798,S_h=0.3815503771305492,B_h=-0.38525225879146996,E_h=0.02414653107143187,L_h=-0.04429796213256309,A_h=0.2087641342997293,K_h=0.32182912982060524,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.095)"""),
+)
+
+entry(
+ index = 51,
+ label = "CCCC[O] <=> C[CH]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04470113736296039,B_g=-0.07650799781194124,E_g=0.16063967270775897,L_g=-0.02336950244557523,A_g=0.4927607665915975,K_g=0.27703269649409634,S_h=-0.14438071523464546,B_h=-0.1328499036452823,E_h=0.18941172324065822,L_h=0.002558330098339321,A_h=0.9423964444481513,K_h=0.2292161141689749,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.09)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.09)"""),
+)
+
+entry(
+ index = 52,
+ label = "CCCC[O] <=> [CH2]CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.049810467100904546,B_g=-0.09109561069358953,E_g=0.11509553259033145,L_g=-0.008642610847971518,A_g=0.39573481478180017,K_g=0.3519133324669793,S_h=-0.15302332608261698,B_h=-0.1136954149720426,E_h=0.16875449052684674,L_h=0.033522187792853056,A_h=0.6469056528605924,K_h=0.1333850271329005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.069)"""),
+)
+
+entry(
+ index = 53,
+ label = "CCCO[O] <=> C[CH]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6198122773778928,B_g=-0.05392285445095715,E_g=-0.04445190176598752,L_g=0.1677428872214862,A_g=-0.33421027462317,K_g=-0.46442854358276797,S_h=-0.7644422282095111,B_h=0.11300635185099991,E_h=-0.02996691530662219,L_h=0.1727275991609439,A_h=-0.11845288269073093,K_h=-0.6292539082279246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.152)"""),
+)
+
+entry(
+ index = 54,
+ label = "CCCO[O] <=> [CH2]CCOO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3435272876747152,B_g=-0.0221379853781798,E_g=0.10077181622312507,L_g=-0.10739122046037551,A_g=0.286342379086907,K_g=0.6934833876595838,S_h=0.42465347448938934,B_h=-0.17398843806327732,E_h=0.06240419520676974,L_h=-0.0642368098903939,A_h=0.13471184016384444,K_h=0.5418088659841144,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.096)"""),
+)
+
+entry(
+ index = 55,
+ label = "COCO[O] <=> [CH2]OCOO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3024767187615341,B_g=0.06861309375488839,E_g=0.09410842923346763,L_g=-0.08844931509043623,A_g=0.14026099742585837,K_g=0.5691368161463177,S_h=0.31002709125806566,B_h=0.10102105182009793,E_h=0.11546938598579079,L_h=-0.061253313185453774,A_h=-0.017028655640235653,K_h=0.42022587741375333,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.077, MAE_h(kcal/mol): 0.061)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.077, MAE_h(kcal/mol): 0.061)"""),
+)
+
+entry(
+ index = 56,
+ label = "CO[C]=O <=> [CH2]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16078628188244892,B_g=0.03152097255833547,E_g=0.10956836670452101,L_g=-0.05679639427487982,A_g=0.03391803256451587,K_g=0.2178978858829121,S_h=0.16780153089136218,B_h=0.006685378365860919,E_h=0.13581140897401894,L_h=-0.03918130193588444,A_h=-0.037671227436578136,K_h=0.3068530026260286,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.053, MAE_h(kcal/mol): 0.040999999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.053, MAE_h(kcal/mol): 0.040999999999999995)"""),
+)
+
+entry(
+ index = 57,
+ label = "C[CH]O <=> [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8917576355102486,B_g=0.4964040045826423,E_g=0.09748777071007057,L_g=-0.2443315200795069,A_g=-0.4714584535091503,K_g=0.18164876744082628,S_h=0.966689584694273,B_h=0.835686956650084,E_h=0.4945054157704076,L_h=-0.3535333638473031,A_h=-0.9902790009018833,K_h=0.4397615499411869,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.305)"""),
+)
+
+entry(
+ index = 58,
+ label = "[CH2]C(C)C <=> C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11582124800504663,B_g=0.04318373240491961,E_g=-0.01707996885137713,L_g=-0.03273782870826192,A_g=0.023838651804583014,K_g=0.02133896537611967,S_h=0.16280948849316998,B_h=0.014353038202144387,E_h=-0.0038191690006727404,L_h=-0.04699557094685784,A_h=-0.0687890247645163,K_h=0.08899176903678899,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.042, MAE_h(kcal/mol): 0.034)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.042, MAE_h(kcal/mol): 0.034)"""),
+)
+
+entry(
+ index = 59,
+ label = "[CH2]C=C <=> C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30359827894791214,B_g=0.11450909589157172,E_g=0.028017013283246087,L_g=-0.09943034227471219,A_g=0.1152641331412249,K_g=0.18631826965470064,S_h=0.3684655082894727,B_h=0.09714323914954924,E_h=-0.022240611800462752,L_h=-0.07427953835665427,A_h=-0.17154006484595546,K_h=0.24964610266201695,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.063)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.063)"""),
+)
+
+entry(
+ index = 60,
+ label = "[CH2]C=C <=> [CH]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6666685696087953,B_g=0.5810708029660783,E_g=0.5044161959794471,L_g=-0.3691985541629224,A_g=3.252055391137143,K_g=1.4474503903374996,S_h=0.6111769969886559,B_h=0.5911355228085422,E_h=0.3913658613760401,L_h=-0.212656607887747,A_h=4.947150668902143,K_h=1.579002802786776,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40299999999999997, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48200000000000004, MAE_h(kcal/mol): 0.377)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40299999999999997, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48200000000000004, MAE_h(kcal/mol): 0.377)"""),
+)
+
+entry(
+ index = 61,
+ label = "[CH2]CCCO <=> CCC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5607141190603812,B_g=1.6936878296879756,E_g=-0.39843975405482934,L_g=-0.14711497634261272,A_g=-1.333754975365457,K_g=0.3012012189417317,S_h=0.4733423814039159,B_h=4.215629530869256,E_h=0.015100744993063043,L_h=-0.44289898627955143,A_h=-3.0609503319288165,K_h=1.070870064228939,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.58)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.58)"""),
+)
+
+entry(
+ index = 62,
+ label = "[CH2]COO <=> CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.297294084436245,B_g=-1.8839278947656317,E_g=0.3068676635434976,L_g=0.1905259529683017,A_g=0.11125437221345524,K_g=-0.6108251349694,S_h=-0.13088534070443716,B_h=-4.245823690396647,E_h=0.25102422890410236,L_h=0.4181366966744219,A_h=0.9558771580608905,K_h=-1.741709664857663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.45799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.45799999999999996)"""),
+)
+
+entry(
+ index = 63,
+ label = "[CH]=CC#C <=> C#C[C]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01271834590435164,B_g=0.05961129042892653,E_g=-0.006868639834223335,L_g=0.0007623677083876488,A_g=-0.028566797688333336,K_g=0.023626068501282613,S_h=0.003225401843178514,B_h=0.129140691525627,E_h=-0.004127048267521598,L_h=-0.006348177264074074,A_h=-0.04706887553420281,K_h=0.07709443451070097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013000000000000001, MAE_g(kcal/mol): 0.011000000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.018000000000000002, MAE_h(kcal/mol): 0.015)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013000000000000001, MAE_g(kcal/mol): 0.011000000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.018000000000000002, MAE_h(kcal/mol): 0.015)"""),
+)
+
+entry(
+ index = 64,
+ label = "[CH]=CC=C <=> C=[C]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.051181262884255424,B_g=0.03248859311128903,E_g=-0.045360878649065094,L_g=-0.00618690717191515,A_g=0.061795767131806525,K_g=-0.031630929439352924,S_h=0.09673273346041743,B_h=0.04660705663392952,E_h=-0.07115676293575872,L_h=-0.005072677444271662,A_h=-0.11846754360819992,K_h=0.05691368161463178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.024, MAE_h(kcal/mol): 0.017)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.024, MAE_h(kcal/mol): 0.017)"""),
+)
+
+entry(
+ index = 65,
+ label = "[O]COC=O <=> O=[C]OCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7252022826037507,B_g=-0.10409251402985202,E_g=-0.07091485779752031,L_g=0.17117354190923062,A_g=-0.13644915888392012,K_g=-0.40052160433542644,S_h=-0.7700426986826667,B_h=-0.40358573608644605,E_h=-0.15917358096085965,L_h=0.21906342882169705,A_h=0.3528149788913224,K_h=-0.7002860533651968,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.122)"""),
+)
+
+entry(
+ index = 66,
+ label = "[O]COO <=> [O]OCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1273512487782356,B_g=-2.37442354960827,E_g=0.28511086201951163,L_g=0.38103724501913444,A_g=0.04177628432789625,K_g=-0.9838941713441367,S_h=-0.7765814678738376,B_h=-5.451017080476502,E_h=0.053160486742569506,L_h=0.5760714301091515,A_h=1.364308327370839,K_h=-2.107983365985521,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.284, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.598)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.284, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.598)"""),
+)
+
+entry(
+ index = 67,
+ label = "[O]OCC=O <=> O=[C]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16425358886386582,B_g=0.05744147464351553,E_g=0.06891364256300274,L_g=0.014118463522640493,A_g=0.035039592750893855,K_g=0.09220250996249851,S_h=-0.20501826988640157,B_h=-0.014902822607231633,E_h=0.024359114374732278,L_h=0.029395139525331453,A_h=0.30222015270582675,K_h=-0.04121183900534001,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.062, MAE_h(kcal/mol): 0.05)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.062, MAE_h(kcal/mol): 0.05)"""),
+)
+
+entry(
+ index = 68,
+ label = "[O]OCCCCO <=> OCC[CH]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.151857783143832,B_g=-0.11074857056077496,E_g=1.0172404281273617,L_g=-0.6840197654333489,A_g=-4.480955484764361,K_g=3.188727558129827,S_h=0.5198248202393589,B_h=-0.36573124718150546,E_h=0.9969937011026822,L_h=-0.721734975622334,A_h=-4.339367674307558,K_h=3.0182724011765774,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.214, MAE_g(kcal/mol): 1.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.168, MAE_h(kcal/mol): 1.014)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.214, MAE_g(kcal/mol): 1.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.168, MAE_h(kcal/mol): 1.014)"""),
+)
+
+entry(
+ index = 69,
+ label = "[O]OCCCCO <=> OC[CH]CCOO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.2341413716223821,B_g=-1.166400602456899,E_g=0.07072426587042341,L_g=-0.18475688194425285,A_g=0.5750085135926496,K_g=0.6163742922314139,S_h=1.968066900120184,B_h=-1.798080892525942,E_h=0.019117836379567193,L_h=-0.22824849361602131,A_h=0.1445346548680699,K_h=0.5373885993672128,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39299999999999996, MAE_h(kcal/mol): 0.273)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39299999999999996, MAE_h(kcal/mol): 0.273)"""),
+)
+
+entry(
+ index = 70,
+ label = "[O]OCCCCO <=> O[CH]CCCOO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6810216078109396,B_g=-2.198433896310475,E_g=0.19719667041669361,L_g=0.026932105390540587,A_g=-0.11256652432693014,K_g=0.06258012621639766,S_h=1.3671672062772926,B_h=-4.271934784408924,E_h=0.27874802383796854,L_h=0.10467162026987727,A_h=-0.5347789560577321,K_h=-0.7525009109310162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.47200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.47200000000000003)"""),
+)
+
+entry(
+ index = 71,
+ label = "[CH]=CCC <=> C#C + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.291920858183859,B_g=0.22477385617586992,E_g=-0.0570749517067907,L_g=-0.0755257163415187,A_g=-0.1258859678475105,K_g=0.20785515741665173,S_h=0.3258095689134369,B_h=0.44750984482354983,E_h=0.015342650131301431,L_h=-0.1319189353860012,A_h=-0.37526084353635103,K_h=0.42274755521842017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07, MAE_h(kcal/mol): 0.053)"""),
+)
+
+entry(
+ index = 72,
+ label = "[CH]=CC <=> C#C + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2909752290071089,B_g=0.30156041141972206,E_g=-0.08668267453542255,L_g=-0.0612093304330468,A_g=-0.2144452398189642,K_g=0.19018875186651488,S_h=0.29733073672991744,B_h=0.6366210192560936,E_h=0.013751940585915662,L_h=-0.13398612474912927,A_h=-0.39819784891659105,K_h=0.46337295752500046,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.07400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.07400000000000001)"""),
+)
+
+entry(
+ index = 73,
+ label = "[CH]=CC#C <=> C#C + [C]#C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1083946824908273,B_g=0.2717181139115863,E_g=0.11824762984616499,L_g=-0.27936378237166626,A_g=0.008525323508219572,K_g=1.206593507698144,S_h=1.1279156941007917,B_h=0.6956751948211984,E_h=0.32919624084877436,L_h=-0.3777678604235489,A_h=-0.5831233314117372,K_h=1.8431632137430962,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.161)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.161)"""),
+)
+
+entry(
+ index = 74,
+ label = "[CH]=C <=> C#C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.43342803359458176,B_g=0.34346864400483923,E_g=-0.10928247881387564,L_g=-0.07502724514757292,A_g=-0.11846754360819992,K_g=0.5666004774241818,S_h=0.41094551665588064,B_h=0.8085349374975083,E_h=0.0006157585336977163,L_h=-0.13632454108543368,A_h=-0.39000972651015825,K_h=0.9273470126662298,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08199999999999999, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08199999999999999, MAE_h(kcal/mol): 0.067)"""),
+)
+
+entry(
+ index = 75,
+ label = "[CH]=CO <=> C#C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7587391313140729,B_g=-1.5064166003977901,E_g=0.660877507208543,L_g=-0.16637942189686983,A_g=2.632492349356223,K_g=0.5900726062920401,S_h=1.0782738275507806,B_h=-2.683226454257675,E_h=0.7229005185611189,L_h=-0.18156813239474684,A_h=4.330351210064128,K_h=0.7389175708959941,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.632)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.632)"""),
+)
+
+entry(
+ index = 76,
+ label = "C#C[C]=C <=> C#CC#C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12270454875673896,B_g=0.39904818212979265,E_g=-0.050675461231575146,L_g=-0.03890274450397358,A_g=-0.18587844213063082,K_g=0.27563990933454197,S_h=0.08193986773420324,B_h=0.7191326627715877,E_h=-0.003064131751019588,L_h=-0.09542791180567702,A_h=-0.27771442915640454,K_h=0.48019636032067015,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.064)"""),
+)
+
+entry(
+ index = 77,
+ label = "[CH]=CC#C <=> C#CC#C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06712501063178557,B_g=0.4049858537047349,E_g=0.03308969072751775,L_g=-0.03942320707412283,A_g=-0.18006538835417502,K_g=0.5287606494367103,S_h=0.05038224288219528,B_h=0.608948537533369,E_h=0.02825158796274998,L_h=-0.08162465800861989,A_h=-0.13183096988118725,K_h=0.7256787624214931,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.07200000000000001)"""),
+)
+
+entry(
+ index = 78,
+ label = "C[C]=CC <=> C#CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2747455933689334,B_g=0.21451854440630916,E_g=-0.006678047907126423,L_g=-0.07729968735526688,A_g=-0.15893167582262127,K_g=0.26073708672731033,S_h=0.2725244643723809,B_h=0.3859413219125127,E_h=0.0410065861607741,L_h=-0.053776245276267225,A_h=-0.45852752430149823,K_h=0.3118597059416898,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.107)"""),
+)
+
+entry(
+ index = 79,
+ label = "C=[C]C <=> C#CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4916538673226884,B_g=0.22962661985810667,E_g=0.010885731220727484,L_g=-0.09361728849825636,A_g=-0.1504136827731362,K_g=0.7588930709474974,S_h=0.46351223624095594,B_h=0.5340605711017514,E_h=0.13527628548640067,L_h=-0.07501991468883844,A_h=-0.3891154105445497,K_h=0.992786017789081,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.12)"""),
+)
+
+entry(
+ index = 80,
+ label = "[CH]=CC <=> C#CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3528369702675259,B_g=0.22428271544065867,E_g=-0.024835594192474556,L_g=-0.06333516346605082,A_g=-0.14440270661084895,K_g=0.5616817396133347,S_h=0.33102885553239847,B_h=0.4855989084079942,E_h=0.08086962075896674,L_h=-0.07235895816821616,A_h=-0.2617340291152019,K_h=0.7894244315766757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.075)"""),
+)
+
+entry(
+ index = 81,
+ label = "C=[C]C=C <=> C#CC=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3664936148898931,B_g=0.2782788744789607,E_g=0.004911407352112737,L_g=-0.08781156518053504,A_g=-0.15407158168165,K_g=0.4629551213771341,S_h=0.3516934187049444,B_h=0.558573625109908,E_h=0.08541450517435464,L_h=-0.12053473297132795,A_h=-0.3469432814449906,K_h=0.6694761353041075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)"""),
+)
+
+entry(
+ index = 82,
+ label = "[CH]=CC=C <=> C#CC=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19499753279634463,B_g=0.224583264248773,E_g=-0.017461152705570953,L_g=-0.03764923606037465,A_g=-0.08782622609800401,K_g=0.4688708015758729,S_h=0.21559612184028015,B_h=0.41454477189451855,E_h=0.0070005880914442735,L_h=-0.07823798607328245,A_h=-0.13532026823880763,K_h=0.7476188254138414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.025, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.05)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.025, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.05)"""),
+)
+
+entry(
+ index = 83,
+ label = "[CH2]C(C)(C)C=O <=> C=C(C)C + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3194833830255663,B_g=0.10947307074097255,E_g=-0.12512360013912285,L_g=0.10953904486958303,A_g=-0.45762587787715514,K_g=-0.5232188226334309,S_h=-0.4605140786185468,B_h=0.3924727606449491,E_h=-0.015335319672566931,L_h=0.08991540683733557,A_h=-0.5018285440461697,K_h=-0.6581579070180447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.149)"""),
+)
+
+entry(
+ index = 84,
+ label = "[CH2]C(C)C <=> C=C(C)C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.31908753825390346,B_g=0.0790003537816701,E_g=0.02909459071721709,L_g=-0.07208040073630528,A_g=-0.07303336037178984,K_g=0.48457997464389924,S_h=0.39135853091730566,B_h=0.05215621389594347,E_h=0.10813159679255968,L_h=-0.1069880452299782,A_h=-0.10628432119146652,K_h=0.7652192568353678,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.081, MAE_h(kcal/mol): 0.066)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.081, MAE_h(kcal/mol): 0.066)"""),
+)
+
+entry(
+ index = 85,
+ label = "C[C](C)CO <=> C=C(C)C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6512746062663524,B_g=-0.8260180815792829,E_g=0.9294288629468267,L_g=-0.3089568442828291,A_g=2.902106621611009,K_g=0.9280360757872723,S_h=0.9269365069770978,B_h=-2.166047929621469,E_h=1.2013302383267754,L_h=-0.24396499714278208,A_h=4.466587785644747,K_h=0.8706532448136329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47600000000000003, MAE_h(kcal/mol): 0.38)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47600000000000003, MAE_h(kcal/mol): 0.38)"""),
+)
+
+entry(
+ index = 86,
+ label = "[CH2]C(C)(C)O <=> C=C(C)C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15111007635291338,B_g=-0.6372587691659948,E_g=0.7892118482733754,L_g=-0.1653678185915093,A_g=2.400981801603351,K_g=0.7467758226593744,S_h=-0.002477695052259858,B_h=-1.5588073889732377,E_h=1.065987978711764,L_h=-0.04204751130107263,A_h=3.9670976579348824,K_h=0.6381530851316035,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.321)"""),
+)
+
+entry(
+ index = 87,
+ label = "C[C](C)COO <=> C=C(C)C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.945416593446764,B_g=-0.7189494013032253,E_g=0.19891199776056584,L_g=-0.21520760752735182,A_g=0.5815766046187585,K_g=0.6932121606864076,S_h=1.4328701079145858,B_h=-1.1601917039087803,E_h=0.08674131820529853,L_h=-0.26262834508081045,A_h=0.5177869527111689,K_h=0.8722879371114256,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.20199999999999999)"""),
+)
+
+entry(
+ index = 88,
+ label = "[CH2]C(C)(C)OO <=> C=C(C)C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2593516300264905,B_g=0.829030900119161,E_g=-0.012601058564599693,L_g=-0.017453822246836455,A_g=0.017153273438722097,K_g=0.3534893810948961,S_h=-0.44196801802027036,B_h=1.1713486621026843,E_h=-0.03456311293315157,L_h=-0.003716542578389787,A_h=0.28412125009035455,K_h=0.5453787993878141,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.172)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.172)"""),
+)
+
+entry(
+ index = 89,
+ label = "[CH2]C(C)(C)C=O <=> C=C(C)C=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11319694377809685,B_g=0.07120074568816569,E_g=0.08023920130780002,L_g=-0.05557220766621889,A_g=0.17379784613618043,K_g=0.22147514974534646,S_h=0.16574900244570312,B_h=0.022247942259197247,E_h=0.02764315988778676,L_h=-0.045404861401472076,A_h=0.26501074416952186,K_h=0.2949703290174096,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.063)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.063)"""),
+)
+
+entry(
+ index = 90,
+ label = "C[C](C)C=O <=> C=C(C)C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2645489252692486,B_g=0.07965276460904029,E_g=-0.2771133315401758,L_g=0.13490976254967585,A_g=-0.7841538317465727,K_g=-0.6071745665196207,S_h=-0.36797436755426144,B_h=0.39841776267862594,E_h=-0.14807526643683178,L_h=0.12075464673336285,A_h=-1.2263784158225506,K_h=-0.7684886414309533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)"""),
+)
+
+entry(
+ index = 91,
+ label = "[CH2]C(C)(C=O)OO <=> C=C(C)C=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37475504188367087,B_g=-2.5539611449335613,E_g=0.0005937671574942264,L_g=0.1673030596974164,A_g=0.22184900314080577,K_g=-0.6534077697580909,S_h=0.8881730411890798,B_h=-4.161046935132194,E_h=0.07625876221496836,L_h=0.18059318138305877,A_h=0.4703149019465688,K_h=-1.010217848659714,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)"""),
+)
+
+entry(
+ index = 92,
+ label = "C[C](C)CO <=> C=C(C)CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.717087464784663,B_g=-0.7876504605629275,E_g=-0.12592262014118297,L_g=-0.028361544843767426,A_g=-0.3670360688362459,K_g=0.1044150542141699,S_h=1.309769714386184,B_h=-1.5538886511623904,E_h=-0.05036025150599179,L_h=-0.03481234853012446,A_h=-1.0425964848899856,K_h=0.08173461488963733,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.261)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.261)"""),
+)
+
+entry(
+ index = 93,
+ label = "[CH2]C(C)CO <=> C=C(C)CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03094919677704474,B_g=0.3411228972098003,E_g=-0.059310741620812166,L_g=-0.008276087911246687,A_g=-0.3354051393968929,K_g=0.16703183272424002,S_h=-0.1729914956753858,B_h=0.8398653181287471,E_h=0.04564676653971047,L_h=-0.0338447279771709,A_h=-0.7913156899301759,K_h=0.4723307780985553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.139, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.139, MAE_h(kcal/mol): 0.10300000000000001)"""),
+)
+
+entry(
+ index = 94,
+ label = "C[C](CO)COO <=> C=C(C)CO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0820571550739552,B_g=0.28165821595556373,E_g=-0.12658969188602218,L_g=-0.029541748700021388,A_g=0.6019039666895177,K_g=-0.4263834627507306,S_h=0.24239627897359978,B_h=0.3497728385165063,E_h=-0.2801554719149919,L_h=-0.03484900082379694,A_h=1.0185745716170402,K_h=0.06764547320193483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)"""),
+)
+
+entry(
+ index = 95,
+ label = "[CH2]C(C)(CO)OO <=> C=C(C)CO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5492859338933008,B_g=0.4630724087168861,E_g=0.13857499191692416,L_g=0.040999255702039605,A_g=0.15132999011494827,K_g=0.34372521006054657,S_h=-0.8077652393303861,B_h=-0.29184755359651404,E_h=-0.07570897780988112,L_h=0.21956190001564282,A_h=0.8123247846632432,K_h=0.12656770050981866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.335)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.335)"""),
+)
+
+entry(
+ index = 96,
+ label = "C[C](COO)COO <=> C=C(C)COO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02163218372549953,B_g=-3.407966917961152,E_g=0.18561454561618895,L_g=0.2695922808785823,A_g=0.12079129902703532,K_g=-1.5657566638535403,S_h=0.3596762882668113,B_h=-5.999291411064443,E_h=0.18053453771318284,L_h=0.424382247516213,A_h=0.7351277237302593,K_h=-2.051384894096473,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.852, MAE_h(kcal/mol): 0.664)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.852, MAE_h(kcal/mol): 0.664)"""),
+)
+
+entry(
+ index = 97,
+ label = "[CH2]C(C)(COO)OO <=> C=C(C)COO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12497699096443292,B_g=-3.6055887549844465,E_g=-0.015137397286735526,L_g=0.32927687589485377,A_g=0.27001011702644856,K_g=-1.7091184453240909,S_h=0.4573179986103063,B_h=-5.930707639144493,E_h=0.06863508513109187,L_h=0.4491445371213426,A_h=0.5725454794578587,K_h=-2.1210389129916596,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.461, MAE_g(kcal/mol): 0.35200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.69)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.461, MAE_g(kcal/mol): 0.35200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.69)"""),
+)
+
+entry(
+ index = 98,
+ label = "[CH2]C(C)(C)O <=> C=C(C)O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17916374192983192,B_g=1.1053745334922147,E_g=-0.26722454270733986,L_g=-0.04376283864494484,A_g=-1.1262003667569196,K_g=0.3254943591878535,S_h=0.14548761450355446,B_h=1.9697895579227906,E_h=-0.19801035133622275,L_h=-0.07823065561454796,A_h=-2.369453498586281,K_h=0.5460971843437948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.321)"""),
+)
+
+entry(
+ index = 99,
+ label = "C[C](C)O <=> C=C(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46166496063986273,B_g=0.8683734721472043,E_g=-0.10904790413437175,L_g=-0.0798800088298097,A_g=-0.6255960093194107,K_g=0.5673408537563661,S_h=0.32558232469266746,B_h=1.474543765820199,E_h=0.22222285653626508,L_h=-0.060285692632500214,A_h=-1.1248808841847102,K_h=0.7484691586270431,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.337)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.337)"""),
+)
+
+entry(
+ index = 100,
+ label = "[CH2]C(C)O <=> C=C(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6532758215008699,B_g=1.319629181384082,E_g=-0.2775091763118386,L_g=-0.14309055449737407,A_g=-1.1911482311445596,K_g=0.8774705714367146,S_h=0.8362074192202332,B_h=2.116721272797041,E_h=-0.11149627735169364,L_h=-0.22102799176254212,A_h=-2.621078825106612,K_h=1.3202449399177798,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.479, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.479, MAE_h(kcal/mol): 0.396)"""),
+)
+
+entry(
+ index = 101,
+ label = "CC[C](C)O <=> C=C(O)CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3937189386298136,B_g=0.9499174951097448,E_g=-0.07971873873765077,L_g=-0.0827168963600599,A_g=-0.6256839748242247,K_g=0.6193211366426816,S_h=0.2213725233230635,B_h=1.5268905716432395,E_h=0.25511462487795145,L_h=-0.06277071814349457,A_h=-1.073853560933879,K_h=0.8296613195703276,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.33299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.33299999999999996)"""),
+)
+
+entry(
+ index = 102,
+ label = "[CH2]C(O)(CC)OO <=> C=C(O)CC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5295303476038324,B_g=0.8321316841638531,E_g=-0.030355429619550515,L_g=-0.1601338710550787,A_g=0.11456773956144771,K_g=0.7551618674516385,S_h=0.435084717268578,B_h=1.64935321526174,E_h=0.10996421147618383,L_h=-0.198486831153965,A_h=0.04308110598263665,K_h=1.1416309823930348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.287)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.287)"""),
+)
+
+entry(
+ index = 103,
+ label = "[CH2]CC(C)=O <=> C=C + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4697064738716056,B_g=0.1859810685529138,E_g=-0.14185170697124413,L_g=0.15308930021122746,A_g=-0.7439316046703898,K_g=-0.41043238454446584,S_h=-0.7105560260522267,B_h=0.5956950681413989,E_h=0.013920541136809085,L_h=0.15331654443199685,A_h=-0.9589339593531756,K_h=-0.6494859743351352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.221)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.305, MAE_h(kcal/mol): 0.221)"""),
+)
+
+entry(
+ index = 104,
+ label = "[CH2]CCC=O <=> C=C + [CH2]C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28964841597616503,B_g=0.04289051405553974,E_g=0.34184861262451544,L_g=-0.17712587440164188,A_g=0.8432446596053498,K_g=0.6328458330078279,S_h=0.42496868421497264,B_h=-0.20241595703565526,E_h=0.18412646249308617,L_h=-0.1660202294188795,A_h=1.434438826083768,K_h=0.7458375239413588,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.151, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.151, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.19899999999999998)"""),
+)
+
+entry(
+ index = 105,
+ label = "[CH2]CCCO <=> C=C + [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06704437558570611,B_g=0.12093790820172526,E_g=-0.013788592879588146,L_g=-0.019858212711751345,A_g=-0.2185429662515478,K_g=-0.013854567008198615,S_h=0.09107361931738603,B_h=0.1580007075633402,E_h=0.02188141932247242,L_h=-0.030773265767416822,A_h=-0.4317200367094441,K_h=0.2073346948465025,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.039)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.039)"""),
+)
+
+entry(
+ index = 106,
+ label = "[CH2]CC=C <=> C=C + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04247267790767343,B_g=0.12412665775123131,E_g=0.013290121685642376,L_g=-0.030230811821064067,A_g=-0.13942532513012576,K_g=0.020781850512297924,S_h=0.06960270568404543,B_h=0.1751319896258588,E_h=0.015518581140929348,L_h=-0.041270482675215985,A_h=-0.26177068140887433,K_h=0.06039564951351766,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.043)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.043)"""),
+)
+
+entry(
+ index = 107,
+ label = "[CH2]CC=O <=> C=C + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5739309361586785,B_g=-0.018656017479293904,E_g=-0.20762058273714787,L_g=0.186530852958001,A_g=-0.49486460824839795,K_g=-0.8603466198329305,S_h=-0.7321735488602572,B_h=0.24920627513794716,E_h=-0.14478389046504278,L_h=0.16253826151999362,A_h=-0.40420149462014376,K_h=-1.1128809232363392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.187)"""),
+)
+
+entry(
+ index = 108,
+ label = "C[CH2] <=> C=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1820592731299581,B_g=0.13572344346920495,E_g=0.012791650491696605,L_g=-0.031960800082405275,A_g=-0.15226828883296384,K_g=0.3994440269014554,S_h=0.15138863378482423,B_h=0.2749874985071718,E_h=0.06919219999491362,L_h=0.011259584616186811,A_h=-0.22130654919445303,K_h=0.44760514078709823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.111)"""),
+)
+
+entry(
+ index = 109,
+ label = "[CH2]CO <=> C=C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.456856179710033,B_g=-0.7755038904398667,E_g=0.5876095721572492,L_g=-0.1829389281780977,A_g=1.9829110790575397,K_g=0.6539428932457091,S_h=0.5196049064773242,B_h=-1.6465676409426313,E_h=0.7711642588690447,L_h=-0.10415115769972799,A_h=3.4190505715677104,K_h=0.5876535549096562,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.314)"""),
+)
+
+entry(
+ index = 110,
+ label = "[CH2]COO <=> C=C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23788071639314987,B_g=0.9818929561096191,E_g=-0.0655343010863998,L_g=-0.018912583535001286,A_g=-0.1341620557587572,K_g=0.2606491212224964,S_h=-0.37494563381076773,B_h=1.4046551722455083,E_h=-0.1006545288833731,L_h=-0.01883927894765632,A_h=-0.019125166838301687,K_h=0.39184967165251694,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.177)"""),
+)
+
+entry(
+ index = 111,
+ label = "[CH2]C(=C)CO <=> C=C=C + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09769302355463648,B_g=1.8135261690795264,E_g=-0.13680102090317597,L_g=-0.08333998535249211,A_g=-1.0834051486649283,K_g=0.49592752476489993,S_h=-0.2587138801165893,B_h=2.648971220591372,E_h=0.024322462081059794,L_h=-0.08715182389443035,A_h=-1.9018875186651487,K_h=0.6120713129542645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.396)"""),
+)
+
+entry(
+ index = 112,
+ label = "C=[C]CC <=> C=C=C + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07056299577826448,B_g=0.1425700919272248,E_g=-0.04391677827836927,L_g=0.017856997477233773,A_g=-0.23038165710775985,K_g=-0.11813767296514756,S_h=-0.06955872293163845,B_h=0.2841872242189651,E_h=-0.035809290918016,L_h=-0.0013707957833508683,A_h=-0.23079949325562615,K_h=-0.05149647260983878,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.055)"""),
+)
+
+entry(
+ index = 113,
+ label = "[CH2]C(=C)C <=> C=C=C + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04168831882308229,B_g=0.1251895742677333,E_g=0.003958447716628176,L_g=-0.01803292848686169,A_g=-0.14615468624839364,K_g=-0.004141709184990591,S_h=0.01644954940021042,B_h=0.24076891713454157,E_h=0.025993806672525026,L_h=0.02394127822686597,A_h=-0.3271510428618497,K_h=-0.05367361885398427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.10400000000000001)"""),
+)
+
+entry(
+ index = 114,
+ label = "C=[C]C <=> C=C=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08376515195909291,B_g=0.1861643300212762,E_g=-0.042333399191717996,L_g=0.012483771224847747,A_g=-0.21138843852667907,K_g=0.30411874151806134,S_h=0.03177753861404286,B_h=0.4588720558620195,E_h=0.012740337280555129,L_h=0.04028087074605894,A_h=-0.23092411105411256,K_h=0.42466813540685827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.10300000000000001)"""),
+)
+
+entry(
+ index = 115,
+ label = "[CH2]C=C <=> C=C=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20424124126054488,B_g=0.17324073127235867,E_g=0.0052559389126340785,L_g=-0.039459859367795315,A_g=-0.12469110307378754,K_g=0.38362489695241175,S_h=0.2016829111622056,B_h=0.32867577827862504,E_h=0.039980321937944575,L_h=-0.00713986680739971,A_h=-0.26289957205398684,K_h=0.49073755998087637,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.135, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.135, MAE_h(kcal/mol): 0.085)"""),
+)
+
+entry(
+ index = 116,
+ label = "C=[C]CO <=> C=C=C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10868871165638143,B_g=-1.020700404650044,E_g=0.8722366239002839,L_g=-0.14221089944923448,A_g=3.129688043482192,K_g=0.6427859350518054,S_h=-0.15810333398562315,B_h=-1.8818240531088315,E_h=1.0891375673953045,L_h=-0.013678635998570696,A_h=5.392050870416211,K_h=0.5613372080528133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.51)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.51)"""),
+)
+
+entry(
+ index = 117,
+ label = "[CH2]C(=O)CC <=> C=C=O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11582124800504663,B_g=0.20542144511679886,E_g=-0.23051360536498078,L_g=0.11107844120382732,A_g=-0.8689599088459642,K_g=-0.006260211759260116,S_h=-0.31729157586395174,B_h=0.6977277232668576,E_h=-0.02818561383413951,L_h=0.162736183905825,A_h=-1.6069685028588805,K_h=-0.1664747178604183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.266)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.266)"""),
+)
+
+entry(
+ index = 118,
+ label = "[CH2]C(C)=O <=> C=C=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40536703755892867,B_g=0.273382128044317,E_g=-0.37669761344831243,L_g=0.204006666581041,A_g=-1.102339723576133,K_g=-0.5539774274833786,S_h=-0.6955139247290395,B_h=0.9400433671943778,E_h=-0.1672810683212129,L_h=0.23409086922741515,A_h=-1.7918646635190887,K_h=-0.795376764069087,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.327)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.327)"""),
+)
+
+entry(
+ index = 119,
+ label = "C[C]=O <=> C=C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1955986304125734,B_g=0.14524570936531608,E_g=-0.05682571610981782,L_g=0.002719600190498247,A_g=0.002507016887197845,K_g=0.28266981926092427,S_h=0.18739584708867169,B_h=0.36038734276405743,E_h=0.11329223974164529,L_h=-0.0473107806724412,A_h=-0.06020505758642075,K_h=0.7251876216862818,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.078, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.078, MAE_h(kcal/mol): 0.053)"""),
+)
+
+entry(
+ index = 120,
+ label = "O=[C]COO <=> C=C=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.033536848710322045,B_g=1.236347839701466,E_g=0.2876545312003819,L_g=-0.22371093965936792,A_g=1.0425525021375786,K_g=1.042559832596313,S_h=-0.2187335581786447,B_h=2.002505395254849,E_h=0.008210113782636216,L_h=-0.24832662008980758,A_h=1.1809588935036093,K_h=1.8089592932879348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.46399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.46399999999999997)"""),
+)
+
+entry(
+ index = 121,
+ label = "C[CH]C(C)=O <=> C=CC(C)=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31575217952970747,B_g=0.1549219148948516,E_g=-0.3210667621122175,L_g=0.15677652095467923,A_g=-0.9131039313451027,K_g=-0.6529972640689591,S_h=-0.43829545819428756,B_h=0.5037344633171389,E_h=-0.2610596269116282,L_h=0.14462995083161836,A_h=-1.458072225043785,K_h=-0.7453683745823511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.172)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.172)"""),
+)
+
+entry(
+ index = 122,
+ label = "[CH2]C(OO)C(C)=O <=> C=CC(C)=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30112791435438674,B_g=-0.036307762111961774,E_g=-0.1362585669568232,L_g=0.10639427807248399,A_g=-0.05571881684090883,K_g=-0.3927146657831876,S_h=-0.35576915376132456,B_h=0.02141960042219913,E_h=-0.11426719075333334,L_h=0.0892043523400894,A_h=0.13353896676632496,K_h=-0.2968762482883787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)"""),
+)
+
+entry(
+ index = 123,
+ label = "[CH2]C(OO)C(C)O <=> C=CC(C)O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08166864076102687,B_g=-0.07252022826037507,E_g=-0.02962238374610085,L_g=-0.012476440766113251,A_g=-0.12422195371477976,K_g=-0.06454468915724276,S_h=0.15665190315619282,B_h=-0.18739584708867169,E_h=-0.09024527748038791,L_h=-0.020693885007483967,A_h=-0.10072050301198358,K_h=0.0774756183648948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.051)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.051)"""),
+)
+
+entry(
+ index = 124,
+ label = "C[CH]CCO <=> C=CC + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3641258767186507,B_g=0.9426383495863898,E_g=-0.27480423703880935,L_g=-0.06960270568404543,A_g=-1.3600493308460964,K_g=-0.015635868480681298,S_h=0.44495884518394496,B_h=2.2792302124820965,E_h=0.10799231807660424,L_h=-0.2849569223860872,A_h=-2.6316566770604912,K_h=0.41563701024595845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.544, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.544, MAE_h(kcal/mol): 0.442)"""),
+)
+
+entry(
+ index = 125,
+ label = "C[CH]CC <=> C=CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10901125184069925,B_g=0.10469361164608076,E_g=0.013224147557031907,L_g=-0.04073535918759773,A_g=-0.15137397286735524,K_g=0.023823990887114024,S_h=0.10794100486546275,B_h=0.16626213455711789,E_h=0.050675461231575146,L_h=-0.03651301495652767,A_h=-0.2599014144315777,K_h=0.01896389674614276,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.067)"""),
+)
+
+entry(
+ index = 126,
+ label = "[CH2]C(C)C <=> C=CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08704919747214739,B_g=0.08389710021631384,E_g=0.017197256191129075,L_g=-0.034841670365062444,A_g=-0.0900620160120255,K_g=0.1193471986563395,S_h=0.12153167535921951,B_h=0.0954645640993495,E_h=0.031191101915283126,L_h=-0.03550874210990163,A_h=-0.19526875976952102,K_h=0.17944229936174283,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.044000000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.044000000000000004)"""),
+)
+
+entry(
+ index = 127,
+ label = "C[CH]CC=O <=> C=CC + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3639206238740848,B_g=-0.0077702862585664195,E_g=-0.2025332443754072,L_g=0.1278432003296211,A_g=-0.3747183895899983,K_g=-0.7394820162185503,S_h=-0.46641509789981656,B_h=0.2014043537302947,E_h=-0.14485719505238773,L_h=0.10604974651196263,A_h=-0.45283908832352887,K_h=-0.9610158096337725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)"""),
+)
+
+entry(
+ index = 128,
+ label = "[CH2]C(C)C=O <=> C=CC + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40683312930582805,B_g=0.07800341139377855,E_g=-0.14736421193958557,L_g=0.13749741448295316,A_g=-0.4617895784383493,K_g=-0.5804990271847875,S_h=-0.5612125902543269,B_h=0.3694331288424263,E_h=-0.059963152448182365,L_h=0.12071799443969036,A_h=-0.4405825613194505,K_h=-0.7309200404166581,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.162)"""),
+)
+
+entry(
+ index = 129,
+ label = "C[CH]CO <=> C=CC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5010295240441096,B_g=-0.6481884831391292,E_g=0.7998923266495368,L_g=-0.25595029717368406,A_g=2.4639797639676155,K_g=0.8337077327917699,S_h=0.5082646868150579,B_h=-1.5482075456431557,E_h=1.0822249448086743,L_h=-0.17280823420702338,A_h=3.9750438752030766,K_h=0.801944855095196,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41100000000000003, MAE_h(kcal/mol): 0.33899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41100000000000003, MAE_h(kcal/mol): 0.33899999999999997)"""),
+)
+
+entry(
+ index = 130,
+ label = "C[CH]COO <=> C=CC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.022255272717931745,B_g=0.7652265872941024,E_g=0.04616722910985972,L_g=-0.09432101253676804,A_g=0.254931363409589,K_g=0.5490147069201246,S_h=0.01697001197035968,B_h=0.9623279617472474,E_h=-0.09812552061997176,L_h=-0.08081097708909077,A_h=0.3794905182261556,K_h=0.8098617505284522,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.19399999999999998)"""),
+)
+
+entry(
+ index = 131,
+ label = "[CH2]C(C)OO <=> C=CC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23055025765865328,B_g=0.8182038125683095,E_g=-0.02882336374404072,L_g=-0.011714073057725602,A_g=-0.08343528131604055,K_g=0.4041868337026747,S_h=-0.3474270917214674,B_h=1.129411107682629,E_h=-0.053527009679294336,L_h=-0.014675578386462237,A_h=0.07971873873765077,K_h=0.6447578284513849,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.157)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.157)"""),
+)
+
+entry(
+ index = 132,
+ label = "C=C[CH]C <=> C=CC=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15601415324629161,B_g=0.20559004566769226,E_g=0.02198404574475537,L_g=-0.03793512395102002,A_g=-0.21427663926807078,K_g=0.3083557466666004,S_h=0.1319262658447357,B_h=0.3685901260879591,E_h=0.057720032075426406,L_h=0.003503959275089385,A_h=-0.35765308165609017,K_h=0.32769349680820253,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)"""),
+)
+
+entry(
+ index = 133,
+ label = "[CH2]CC=C <=> C=CC=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1792370465171769,B_g=0.1753592338466282,E_g=0.012754998198024121,L_g=-0.03826499459407237,A_g=-0.17439894375240914,K_g=0.3703494361842383,S_h=0.1751393200845933,B_h=0.30930870630208496,E_h=0.06529239594816143,L_h=-0.03132305017250407,A_h=-0.21889482827080362,K_h=0.47567346728148585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.07)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.07)"""),
+)
+
+entry(
+ index = 134,
+ label = "C[CH]C=CO <=> C=CC=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0789563710292631,B_g=2.344874470449514,E_g=0.10063986796590413,L_g=-0.19297432618562357,A_g=-0.4111141172067741,K_g=1.1575307473881582,S_h=-0.5125823270096763,B_h=3.342132068066638,E_h=0.11763920177120178,L_h=-0.1265530395923497,A_h=-0.8193253727546874,K_h=1.5245448248482005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.67, MAE_h(kcal/mol): 0.53)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.67, MAE_h(kcal/mol): 0.53)"""),
+)
+
+entry(
+ index = 135,
+ label = "C=CC(C)[O] <=> C=CC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4290884020237598,B_g=0.06801932659739415,E_g=0.3952363435878543,L_g=-0.23022771747433537,A_g=1.1933327078474396,K_g=1.0613404678740934,S_h=0.5955557894254435,B_h=-0.24211039108295446,E_h=0.2287029820575601,L_h=-0.2070268155796536,A_h=1.9285630579999817,K_h=1.2970586989405668,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.256)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.256)"""),
+)
+
+entry(
+ index = 136,
+ label = "CC[CH]C=O <=> C=CC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12852493299192927,B_g=0.26696797665163247,E_g=0.08928498738616886,L_g=-0.075972874324323,A_g=-0.09066311362825422,K_g=0.08992273729607006,S_h=0.142144925320624,B_h=0.37658032610856046,E_h=0.08496734719155033,L_h=-0.07659596331675521,A_h=-0.16308804592508086,K_h=0.1028829883386601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.076)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.076)"""),
+)
+
+entry(
+ index = 137,
+ label = "[CH2]C(C)C=O <=> C=CC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13352430584885597,B_g=0.029175225763296557,E_g=0.10580784137372425,L_g=-0.07021113375900864,A_g=0.22677507141038747,K_g=0.3209421443137311,S_h=0.23398824280513217,B_h=-0.07711642588690447,E_h=0.018685339314231893,L_h=-0.06484523796535711,A_h=0.34471482198970366,K_h=0.4164653520829566,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.081)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.081)"""),
+)
+
+entry(
+ index = 138,
+ label = "C=CC[O] <=> C=CC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.161643945554385,B_g=-0.18082775606256268,E_g=0.24900835275211575,L_g=-0.10085978172793904,A_g=0.5329756632090459,K_g=0.544770371312851,S_h=0.3043020029864238,B_h=-0.603208788344258,E_h=0.0865800481131396,L_h=-0.08487205122800189,A_h=0.9313787649702029,K_h=0.6384756253159213,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.177)"""),
+)
+
+entry(
+ index = 139,
+ label = "C[CH]CC <=> C=CCC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.35790231725306304,B_g=0.11725801791700796,E_g=0.058504391160017544,L_g=-0.0798800088298097,A_g=-0.10335213769766788,K_g=0.5163135305055351,S_h=0.3256776206562159,B_h=0.2120261884365803,E_h=0.17447957879848858,L_h=-0.03394735439945386,A_h=-0.25492403295085453,K_h=0.5904684510637029,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.127)"""),
+)
+
+entry(
+ index = 140,
+ label = "[CH2]CCC <=> C=CCC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2599380667252502,B_g=0.0998041956701715,E_g=0.02402924373167993,L_g=-0.054831831334034735,A_g=-0.0570822821655252,K_g=0.4696478302017296,S_h=0.2800894977863814,B_h=0.1369256387016624,E_h=0.08950490114820375,L_h=-0.02790705640222864,A_h=-0.1972553140865696,K_h=0.6052979690835896,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.079)"""),
+)
+
+entry(
+ index = 141,
+ label = "CC[CH]CO <=> C=CCC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.484975819415562,B_g=-0.7060771157654492,E_g=0.6584071426150175,L_g=-0.21149839540769655,A_g=1.971475563431725,K_g=0.5223171762090878,S_h=0.5767531627714597,B_h=-1.731938163364579,E_h=0.9214753152198979,L_h=-0.1456268932195099,A_h=3.3242090964607938,K_h=0.3801649204297293,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36700000000000005, MAE_h(kcal/mol): 0.293)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36700000000000005, MAE_h(kcal/mol): 0.293)"""),
+)
+
+entry(
+ index = 142,
+ label = "CC[CH]COO <=> C=CCC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.547900477192481,B_g=1.5846692473885415,E_g=-0.1705431224580639,L_g=-0.24622277843300705,A_g=-0.23274206482026777,K_g=0.6027103171503123,S_h=0.48922748548157,B_h=3.7425070632273743,E_h=-0.06296864052932599,L_h=-0.47836374563704603,A_h=-0.8162539105449333,K_h=1.4751888461888347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.414)"""),
+)
+
+entry(
+ index = 143,
+ label = "[CH2]C(CC)OO <=> C=CCC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23365104170334536,B_g=0.8294120839733549,E_g=-0.05853371299495553,L_g=0.0012241866086609358,A_g=-0.10403387035997608,K_g=0.310415605570994,S_h=-0.3492670368638261,B_h=1.172008403388789,E_h=-0.07699913854715253,L_h=0.011875343149884527,A_h=0.09544990318188051,K_h=0.4457358738098016,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.145)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.145)"""),
+)
+
+entry(
+ index = 144,
+ label = "C[CH]CCO <=> C=CCCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.015386632883708411,B_g=-0.2749581766722338,E_g=0.08721046756430632,L_g=0.027635829429052263,A_g=-0.1278138784946831,K_g=0.20369878731419214,S_h=-0.10052991108488668,B_h=-0.9168791175933685,E_h=0.024461740797015227,L_h=0.18850274635758063,A_h=0.044188005251545634,K_h=-0.046929596818247384,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.212)"""),
+)
+
+entry(
+ index = 145,
+ label = "OCC[CH]COO <=> C=CCCO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46263258119281636,B_g=-1.0585475630962502,E_g=0.09860200043771405,L_g=0.19197738379773205,A_g=0.006406820933950049,K_g=-0.9345528536022397,S_h=-0.5345737032131661,B_h=-2.7640520922642344,E_h=-0.04677565718482295,L_h=0.42413301191924,A_h=0.5333275252283017,K_h=-1.1476786108489945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.33)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.33)"""),
+)
+
+entry(
+ index = 146,
+ label = "[CH2]C(CCO)OO <=> C=CCCO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4590626477891165,B_g=-1.9272142535928343,E_g=0.32706307735703577,L_g=0.2422276784227064,A_g=-0.22803591031272094,K_g=-0.31429341824154267,S_h=-0.5147887950887597,B_h=-4.526418989835709,E_h=0.2896264245999615,L_h=0.5493299166457078,A_h=0.30252070151394106,K_h=-1.2288854327097483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.508)"""),
+)
+
+entry(
+ index = 147,
+ label = "CC[CH]CO <=> C=CCO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1987947104208139,B_g=0.3292182322249778,E_g=-0.13599467044238134,L_g=-0.03179219953151185,A_g=-0.5633824060397379,K_g=-0.1419909856871996,S_h=0.3306989848893461,B_h=0.5420141188286802,E_h=-0.06884033797565778,L_h=-0.08443222370393208,A_h=-1.0761479945177768,K_h=-0.08357456003199598,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.145)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.145)"""),
+)
+
+entry(
+ index = 148,
+ label = "[CH2]C(COO)COO <=> C=CCOO + [CH2]OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6921639050873745,B_g=-2.47388321371792,E_g=0.02392661730939697,L_g=0.3959327371676315,A_g=-0.27174743574652427,K_g=-1.5571213834643034,S_h=-0.5602669610775768,B_h=-4.722501430524759,E_h=0.03204876558721923,L_h=0.5943316028167827,A_h=0.428663235417159,K_h=-2.2349469112670026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)"""),
+)
+
+entry(
+ index = 149,
+ label = "OOC[CH]COO <=> C=CCOO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5044675091905886,B_g=1.1414183990897344,E_g=-0.3193514347683453,L_g=-0.12246264361850055,A_g=-0.42873654000450395,K_g=-0.07866315267988325,S_h=0.5236073369463592,B_h=3.230027362639981,E_h=-0.00012461779848644256,L_h=-0.3791753085005723,A_h=-1.0859488178457988,K_h=0.9936656728372205,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.45799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.45799999999999996)"""),
+)
+
+entry(
+ index = 150,
+ label = "[CH2]C(COO)OO <=> C=CCOO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08308341929678473,B_g=-0.19113438104326494,E_g=0.029974245765356684,L_g=-0.0077702862585664195,A_g=0.11800572470792661,K_g=0.2122900849510222,S_h=0.11887071883859722,B_h=-0.43361129506294416,E_h=-0.05984586510843043,L_h=0.02024672702467967,A_h=0.3013624890338907,K_h=0.38673301145583827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09300000000000001)"""),
+)
+
+entry(
+ index = 151,
+ label = "CCC[CH]O <=> C=CO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4678811896467159,B_g=-0.6056058483504385,E_g=-0.020796511429766917,L_g=-0.04677565718482295,A_g=-0.11324825698923832,K_g=-0.06281470089590156,S_h=0.7120221177991259,B_h=-0.6971559474855668,E_h=0.031242415126424603,L_h=-0.09671074208421393,A_h=-0.4185325414460846,K_h=-0.04918004764973784,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.223, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.223, MAE_h(kcal/mol): 0.16699999999999998)"""),
+)
+
+entry(
+ index = 152,
+ label = "[CH2]C(O)CC <=> C=CO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.31052556245201146,B_g=0.7180404244201476,E_g=-0.19792971629014328,L_g=-0.06975664531746986,A_g=-0.899645209108567,K_g=0.4387206248008883,S_h=0.5472627272825799,B_h=1.150339567369617,E_h=-0.1501937690111013,L_h=-0.14313453724978104,A_h=-1.953112764301811,K_h=0.6939158847249194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.267)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.267)"""),
+)
+
+entry(
+ index = 153,
+ label = "[CH2]C(C)O <=> C=CO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2881969851467347,B_g=1.0066918980084212,E_g=-0.25012258247975927,L_g=-0.06650192163935337,A_g=-1.1995562673130273,K_g=0.3180246217374014,S_h=0.41474269428034993,B_h=1.6987238548385746,E_h=-0.15287671690792706,L_h=-0.11723602654080446,A_h=-2.524448718068478,K_h=0.4777773089382863,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.35200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.35200000000000004)"""),
+)
+
+entry(
+ index = 154,
+ label = "C[CH]O <=> C=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6624022426253182,B_g=0.3486952610825353,E_g=-0.09684269034143486,L_g=-0.09360995803952187,A_g=-0.4756294845290788,K_g=0.5170172545440468,S_h=0.7096763710040871,B_h=0.7466805266958259,E_h=0.17681066467605852,L_h=-0.10066918980084212,A_h=-0.8946238448754368,K_h=0.6625635127174773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.29600000000000004)"""),
+)
+
+entry(
+ index = 155,
+ label = "[CH2]CO <=> C=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.633498243835198,B_g=1.4675578386462236,E_g=-0.2721579414356561,L_g=-0.15748757545192543,A_g=-1.1367635577933293,K_g=0.9348020891992126,S_h=0.78317155027615,B_h=2.367664866655064,E_h=-0.061341278690267724,L_h=-0.22991250774875208,A_h=-2.303384074012263,K_h=1.341078103641219,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.436)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.436)"""),
+)
+
+entry(
+ index = 156,
+ label = "[CH2]C(C)OO <=> C=COO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3668088246154765,B_g=1.3965330239676859,E_g=-0.16569035877582716,L_g=0.028676754569350787,A_g=-0.5347203123878561,K_g=0.08335464626996109,S_h=-0.6058184316537388,B_h=2.1527284861008886,E_h=-0.06971999302379737,L_h=0.04453253681206698,A_h=-0.6133101604803944,K_h=0.16387973546840648,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.282)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.282)"""),
+)
+
+entry(
+ index = 157,
+ label = "CCC(O)C[O] <=> C=O + CC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06914088678377214,B_g=-0.2059125858520101,E_g=0.36474896571108295,L_g=-0.07925691983737748,A_g=0.7680121616132112,K_g=0.5890096897755381,S_h=0.02141960042219913,B_h=-0.7413512831958468,E_h=0.33925363023250366,L_h=-0.008759898187723464,A_h=1.4459989595080693,K_h=0.6136473615821812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.204)"""),
+)
+
+entry(
+ index = 158,
+ label = "CC(C[O])CO <=> C=O + C[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.010658486999958089,B_g=-1.031886684678886,E_g=0.44698938225340057,L_g=-0.03575797770687453,A_g=0.5823316418684117,K_g=0.4099119219743166,S_h=0.20737134714017497,B_h=-3.1094046641638395,E_h=0.21780258991936363,L_h=0.16364516078890262,A_h=1.5588073889732377,K_h=-0.002059858904393551,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5870000000000001, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5870000000000001, MAE_h(kcal/mol): 0.462)"""),
+)
+
+entry(
+ index = 159,
+ label = "[CH2]OC <=> C=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.009236378005465744,B_g=-0.06604743319781456,E_g=0.06925084366478959,L_g=-0.0377591929413921,A_g=0.1510514326830374,K_g=0.23686178262905483,S_h=0.14945339267891714,B_h=-0.2837473966948953,E_h=-0.031330380631238566,L_h=-0.10044194558007272,A_h=0.3804508083203747,K_h=0.427570997065719,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.134)"""),
+)
+
+entry(
+ index = 160,
+ label = "[CH2]OC=O <=> C=O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04781658232512146,B_g=0.08864723747626765,E_g=-0.023574755290141136,L_g=0.012967581501324526,A_g=-0.21562544367521816,K_g=-0.06390693924734155,S_h=-0.08627949930502524,B_h=0.15435746957229535,E_h=0.013832575631995124,L_h=0.0028515484477191857,A_h=-0.211564369536307,K_h=-0.1210918478351497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.046)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.065, MAE_h(kcal/mol): 0.046)"""),
+)
+
+entry(
+ index = 161,
+ label = "C[O] <=> C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1634252470268677,B_g=-0.1128230903826375,E_g=0.1141645643310504,L_g=-0.05189964784023609,A_g=0.1319995704320807,K_g=0.31711564485432386,S_h=0.2464646835712454,B_h=-0.3240649197346267,E_h=0.08025386222526902,L_h=-0.02687346172066462,A_h=0.14055421577523824,K_h=0.40430412104242663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.059000000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.059000000000000004)"""),
+)
+
+entry(
+ index = 162,
+ label = "[CH2]O <=> C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2529448090925404,B_g=-3.3068872224711785,E_g=0.37093587288299806,L_g=0.2911804818516748,A_g=0.26613230435589985,K_g=-1.0025355279059616,S_h=0.15857248334463092,B_h=-6.279600822612859,E_h=0.2701860480360765,L_h=0.4576771910882966,A_h=1.293606052876619,K_h=-1.9443821879490255,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6970000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6970000000000001)"""),
+)
+
+entry(
+ index = 163,
+ label = "C[C](C)C=O <=> CC(C)=C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5173324642696301,B_g=0.15529576829031094,E_g=-0.3676225055350056,L_g=0.2505844013800326,A_g=-1.240130356408466,K_g=-1.0424498757152956,S_h=-0.8037261565676788,B_h=0.7446573200851048,E_h=-0.077035790840825,L_h=0.23134194720197887,A_h=-1.6376538031214836,K_h=-1.3067715567637748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.495, MAE_h(kcal/mol): 0.363)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.495, MAE_h(kcal/mol): 0.363)"""),
+)
+
+entry(
+ index = 164,
+ label = "CC(C)[CH]O <=> CC(C)=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6212123949961817,B_g=0.9728691614074538,E_g=0.1449818128508742,L_g=-0.1944624093087264,A_g=-0.24450012063040033,K_g=1.159077474181137,S_h=0.6733246261397182,B_h=1.1786717903784463,E_h=0.39398283514425547,L_h=-0.2222448479124686,A_h=-0.5438027507598974,K_h=1.60566368120414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.258)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.258)"""),
+)
+
+entry(
+ index = 165,
+ label = "C[C](C)CO <=> CC(C)=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37111180389262605,B_g=1.4807966471207246,E_g=-0.2213871842405325,L_g=-0.09989949163371996,A_g=-1.1842649303928672,K_g=0.6447211761577124,S_h=0.36691878149649393,B_h=2.360305086085629,E_h=0.05351234876182534,L_h=-0.1731820876024827,A_h=-2.414440523839887,K_h=1.132482569892383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.39299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.39299999999999996)"""),
+)
+
+entry(
+ index = 166,
+ label = "CC(C)([CH]O)OO <=> CC(C)=CO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04770662544410401,B_g=0.9391490512287693,E_g=0.31995253238457405,L_g=-0.20582462034719617,A_g=1.0727466616649703,K_g=0.9058907599503581,S_h=-0.062294238325752295,B_h=1.189381590589546,E_h=0.06131928731406425,L_h=-0.22255272717931743,A_h=1.938957648485498,K_h=1.4299159330445836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.354)"""),
+)
+
+entry(
+ index = 167,
+ label = "C[C](C)C(O)OO <=> CC(C)=CO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39978855846197675,B_g=0.12152434490048498,E_g=0.12944124033374135,L_g=0.01688204646554572,A_g=0.9275229436758576,K_g=0.3191461819237794,S_h=-0.481772408948587,B_h=-1.120167399218429,E_h=-0.3084950253825558,L_h=0.22575613764629246,A_h=1.965721153325145,K_h=0.16409231877170688,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.508)"""),
+)
+
+entry(
+ index = 168,
+ label = "CC(C)([O])CO <=> CC(C)=O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3776725644600005,B_g=0.7203275275453106,E_g=0.32978267754753404,L_g=-0.23951540869094265,A_g=1.2067254559553648,K_g=0.7518558305623806,S_h=0.26830945060004535,B_h=1.558411544201575,E_h=0.604330348530636,L_h=-0.34139412418297665,A_h=2.1219039071223307,K_h=1.26796410822335,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.158, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.23800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.158, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.23800000000000002)"""),
+)
+
+entry(
+ index = 169,
+ label = "CC(C)(C)[O] <=> CC(C)=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.48899291080206614,B_g=0.11391532873407752,E_g=0.42914704569363576,L_g=-0.2579735037844051,A_g=1.367115893066151,K_g=0.9392003644399106,S_h=0.621674213896455,B_h=-0.10299294521967756,E_h=0.4013792680073625,L_h=-0.2461054910932551,A_h=2.2312890123584888,K_h=1.223600171962176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.215)"""),
+)
+
+entry(
+ index = 170,
+ label = "CC(C)([O])C=O <=> CC(C)=O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1364784807188581,B_g=0.1864502179119216,E_g=0.33588894967336974,L_g=-0.14650654826764947,A_g=1.1365216526550908,K_g=0.4812299550022343,S_h=0.19386864215123215,B_h=0.13378820236329783,E_h=0.23163516555135877,L_h=-0.17395911622833934,A_h=2.152208023530739,K_h=0.6694394830104349,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.195)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.195)"""),
+)
+
+entry(
+ index = 171,
+ label = "CC(C)[O] <=> CC(C)=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3404411645474921,B_g=-0.011963308654698485,E_g=0.20740799943384744,L_g=-0.14012904916863742,A_g=0.49416088420988624,K_g=0.630456103460382,S_h=0.4858847962986396,B_h=-0.23713300960223122,E_h=0.12963916271957276,L_h=-0.12744735555795828,A_h=0.7616859757253406,K_h=0.8309661412250681,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.099, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.099, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.13)"""),
+)
+
+entry(
+ index = 172,
+ label = "C[C](C)O <=> CC(C)=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04499435571234026,B_g=-2.1750497329474308,E_g=0.4775134124238445,L_g=0.12057138526500043,A_g=0.10421713182833847,K_g=-0.06312258016275042,S_h=0.22967793306924816,B_h=-4.648485788682547,E_h=0.5324478701801622,L_h=0.3628210550639103,A_h=0.8052142396907814,K_h=-0.8933776668905723,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.332, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.332, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.489)"""),
+)
+
+entry(
+ index = 173,
+ label = "CC(C)[CH]O <=> CC(C)C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05501509280239715,B_g=-3.2754615458763916,E_g=0.43174935854438207,L_g=0.2080530798024831,A_g=0.4345276024047563,K_g=-0.5484356006800993,S_h=0.5069305433253793,B_h=-6.1868118759516,E_h=0.3578729954181251,L_h=0.38962854265596447,A_h=1.2360692822695547,K_h=-1.442172460048662,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.82, MAE_h(kcal/mol): 0.64)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.82, MAE_h(kcal/mol): 0.64)"""),
+)
+
+entry(
+ index = 174,
+ label = "CC[C](C)O <=> CC=C(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.685764414612159,B_g=1.0954930751181131,E_g=0.11818165571755454,L_g=-0.1983622133554786,A_g=-0.6481958135978638,K_g=1.098366614942036,S_h=0.6051660208263686,B_h=1.5544604269436813,E_h=0.4946007117339561,L_h=-0.21132246439806865,A_h=-1.1614378818936448,K_h=1.4673012725905166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.34700000000000003)"""),
+)
+
+entry(
+ index = 175,
+ label = "C[CH]C(C)O <=> CC=C(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5194436363851652,B_g=1.3918268694601392,E_g=-0.19257848141396075,L_g=-0.11553536011440126,A_g=-1.1396517585347208,K_g=0.8247352513007459,S_h=0.5135059648102229,B_h=2.396906066546971,E_h=0.07243226275556112,L_h=-0.19272509058865067,A_h=-2.4558576156897924,K_h=1.3870547408239817,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.39299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.39299999999999996)"""),
+)
+
+entry(
+ index = 176,
+ label = "C[CH]C(C)(O)OO <=> CC=C(C)O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6213076909597303,B_g=-0.07858251763380379,E_g=0.0989538624569699,L_g=-0.17021325181501157,A_g=0.8368964823412758,K_g=0.7590909933333286,S_h=0.9693725325910988,B_h=-0.42197785705129803,E_h=-0.0033500196416649565,L_h=-0.19605311885411217,A_h=1.5270371808179295,K_h=1.005526355069636,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.21100000000000002)"""),
+)
+
+entry(
+ index = 177,
+ label = "C[C](O)C(C)OO <=> CC=C(C)O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1708216798899748,B_g=1.9910185664178932,E_g=0.31018103089149,L_g=-0.3300465740619759,A_g=0.7738911895182774,K_g=1.5766350646155334,S_h=-0.23020572609813192,B_h=3.159156487594868,E_h=0.07729235689653238,L_h=-0.32812599387353775,A_h=1.420137101092765,K_h=2.387244521934904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.5)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.5)"""),
+)
+
+entry(
+ index = 178,
+ label = "CC=C(C)[O] <=> CC=C=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4499875398758097,B_g=0.2547481019412266,E_g=-0.4110481430781636,L_g=0.22217887378385814,A_g=-1.236201230526776,K_g=-0.7009604555687704,S_h=-0.6447138456989778,B_h=0.8316625348048451,E_h=-0.2035448476807677,L_h=0.19474096674063726,A_h=-1.971094379577531,K_h=-0.8847717083362733,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.318)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.318)"""),
+)
+
+entry(
+ index = 179,
+ label = "C[CH]CC <=> CC=CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.39674641808716066,B_g=0.07909564974521854,E_g=0.061231321809250276,L_g=-0.09052383491229879,A_g=-0.0965714633682585,K_g=0.5859382275657841,S_h=0.4373278376413339,B_h=0.0785531957988658,E_h=0.18001407514303353,L_h=-0.09671074208421393,A_h=-0.20779651374677574,K_h=0.8358702181184464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.09300000000000001)"""),
+)
+
+entry(
+ index = 180,
+ label = "C[CH]C(C)O <=> CC=CC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5045701356128715,B_g=-0.7021773117186969,E_g=0.8906140839476671,L_g=-0.28192944292874006,A_g=2.5455091260126865,K_g=0.9679724149728098,S_h=0.5549010652839252,B_h=-1.7852599201993073,E_h=1.1908989955475868,L_h=-0.18570251112100292,A_h=4.141694524073123,K_h=0.9343549312164086,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.319)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.319)"""),
+)
+
+entry(
+ index = 181,
+ label = "C[CH]C(C)OO <=> CC=CC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6678414430063148,B_g=-0.5037784460695458,E_g=0.13892685393617998,L_g=-0.1506189356177021,A_g=0.3693305024201433,K_g=0.6007750760444052,S_h=1.0803556778313776,B_h=-0.8323882502195605,E_h=0.03954049441387478,L_h=-0.20016550620416473,A_h=0.33662199554681943,K_h=0.8233278032237226,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.159)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.159)"""),
+)
+
+entry(
+ index = 182,
+ label = "C[CH]CC=O <=> CC=CC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2793271300779938,B_g=0.06672916586012276,E_g=0.17154739530468993,L_g=-0.10689274926642975,A_g=0.1694802059415619,K_g=0.6171293294810672,S_h=0.35033728383906254,B_h=0.0045668757915913955,E_h=0.11600450947340904,L_h=-0.08103822130986016,A_h=0.19173547865949367,K_h=0.6981968726258654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10099999999999999, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10099999999999999, MAE_h(kcal/mol): 0.077)"""),
+)
+
+entry(
+ index = 183,
+ label = "C[CH]CCO <=> CC=CCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12722744179592338,B_g=0.5336500654126195,E_g=-0.11744127938537037,L_g=-0.02076718959482893,A_g=-0.5644966357673814,K_g=0.1525908290172817,S_h=-0.10667283550439485,B_h=1.434482808836175,E_h=0.060183066210217274,L_h=-0.06940478329821402,A_h=-1.257796761958603,K_h=0.5323452437578792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.158)"""),
+)
+
+entry(
+ index = 184,
+ label = "CC([CH]CO)OO <=> CC=CCO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11422320800092638,B_g=0.21393210770754942,E_g=0.03904935367866351,L_g=-0.049084751686189386,A_g=0.08277554002993587,K_g=0.006919953045364811,S_h=0.03561869899091908,B_h=0.35338675467261316,E_h=0.05060215664423018,L_h=-0.03816969863052391,A_h=0.2239748361738098,K_h=0.4890295630957386,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.079)"""),
+)
+
+entry(
+ index = 185,
+ label = "C[CH]C(CO)OO <=> CC=CCO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6167041628744663,B_g=0.7458595153175622,E_g=0.3043533161975652,L_g=-0.008474010297078095,A_g=0.6212783691247922,K_g=0.675032623024856,S_h=-0.8192007549562009,B_h=-0.2782275612678193,E_h=-0.07934488534219145,L_h=0.23818126520126423,A_h=1.696158194281501,K_h=0.43483548167160513,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.461)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.461)"""),
+)
+
+entry(
+ index = 186,
+ label = "CC(C)[CH]O <=> CC=CO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8216711195497264,B_g=-1.729079284458125,E_g=-0.020415327575573093,L_g=0.006707369742064409,A_g=-0.11721403516460098,K_g=-0.3337411252641622,S_h=1.395396802863839,B_h=-2.5118989727150196,E_h=0.20413128437952743,L_h=-0.06669251356645026,A_h=-0.21820576514976095,K_h=-0.5452615120480623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.581, MAE_h(kcal/mol): 0.415)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.581, MAE_h(kcal/mol): 0.415)"""),
+)
+
+entry(
+ index = 187,
+ label = "C[CH]C(C)O <=> CC=CO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1918454355405111,B_g=1.3208387070752738,E_g=-0.2119822056841733,L_g=-0.07207307027757079,A_g=-1.0433002089284973,K_g=0.4384567282864465,S_h=0.15001783800147336,B_h=2.30452029511611,E_h=-0.11030141257797067,L_h=-0.10922383514399966,A_h=-2.2332902275930064,K_h=0.7076824862283039,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.36200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.36200000000000004)"""),
+)
+
+entry(
+ index = 188,
+ label = "CC[CH]O <=> CC=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.32999445003466,B_g=-1.3615154225929957,E_g=-0.056554489136641434,L_g=-0.08681462279264349,A_g=-0.2960698978275841,K_g=0.2629655461825973,S_h=1.8216996305684898,B_h=-1.7610913977516718,E_h=0.37180086701366866,L_h=-0.1771332048603764,A_h=-0.5183880503273977,K_h=0.35743316789405527,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.589, MAE_h(kcal/mol): 0.419)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.589, MAE_h(kcal/mol): 0.419)"""),
+)
+
+entry(
+ index = 189,
+ label = "CC([O])C(C)O <=> CC=O + C[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10654088724717391,B_g=-0.2782495526440228,E_g=0.44491486243153794,L_g=-0.10085245126920453,A_g=0.8952249424916654,K_g=0.7968281948985173,S_h=0.01120094094631084,B_h=-0.9772307843544792,E_h=0.5119445770997751,L_h=-0.019513681151230006,A_h=1.7282656035385962,K_h=0.8817222375027227,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.252)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.252)"""),
+)
+
+entry(
+ index = 190,
+ label = "CC([O])CCO <=> CC=O + [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15840388279373752,B_g=2.522418180999022,E_g=0.12646507408753574,L_g=-0.31436672282888767,A_g=0.48222689739012575,K_g=1.480166227669558,S_h=-0.26550188490473314,B_h=4.863473482447864,E_h=0.22182701176460226,L_h=-0.4668036122127449,A_h=0.11892936250847319,K_h=2.7363282973303678,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5)"""),
+)
+
+entry(
+ index = 191,
+ label = "C=CC(C)[O] <=> CC=O + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3969003577205851,B_g=0.2607957303971863,E_g=0.29738938039979346,L_g=-0.21304512220067534,A_g=1.009228236730557,K_g=1.1051546197301798,S_h=0.5810341506724058,B_h=0.05343904417448038,E_h=0.14419745376628304,L_h=-0.22396017525634077,A_h=1.716544200022136,K_h=1.4726451770079643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34700000000000003, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34700000000000003, MAE_h(kcal/mol): 0.255)"""),
+)
+
+entry(
+ index = 192,
+ label = "C[CH]O <=> CC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09978220429396802,B_g=-2.9413832195104423,E_g=0.421933874298891,L_g=0.19047463975716025,A_g=0.11721403516460098,K_g=-0.5661313280651741,S_h=0.45949514485445175,B_h=-5.675996189496938,E_h=0.4615330123826418,L_h=0.3953389700101374,A_h=0.8273302336927579,K_h=-1.5321318496384044,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.583)"""),
+)
+
+entry(
+ index = 193,
+ label = "CC[C](C)O <=> CCC(C)=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0037825167070002575,B_g=-2.136586815967527,E_g=0.4799397942649628,L_g=0.1251895742677333,A_g=-0.056620463265251914,K_g=-0.1447618990888393,S_h=0.19127365975922037,B_h=-4.601614835534176,E_h=0.571812433584409,L_h=0.34078569610801346,A_h=0.5933419908876256,K_h=-0.9271197684454603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.475)"""),
+)
+
+entry(
+ index = 194,
+ label = "CC[CH]C=O <=> CCC=C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7296078883031833,B_g=0.36279173322897235,E_g=-0.46008891201194596,L_g=0.3108114503426568,A_g=-1.2803452530259143,K_g=-1.2156906069876543,S_h=-1.1313096964948637,B_h=1.1727194578860352,E_h=-0.19175013957696266,L_h=0.31783402981030456,A_h=-1.6412603888188557,K_h=-1.5609552133824451,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.424)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.424)"""),
+)
+
+entry(
+ index = 195,
+ label = "CCC[CH]O <=> CCC=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1374746122905754,B_g=-1.9677736817708043,E_g=0.1091505305566547,L_g=-0.039562485790078275,A_g=-0.04566142745717946,K_g=0.08989341546113207,S_h=1.7656216212495908,B_h=-3.13662998790376,E_h=0.504577466071606,L_h=-0.08177859764204432,A_h=-0.13382485465697033,K_h=-0.034555782474417075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.47)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.47)"""),
+)
+
+entry(
+ index = 196,
+ label = "CCC([CH]O)OO <=> CCC=CO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2936801682801382,B_g=0.046079263605045766,E_g=0.21946660405209437,L_g=-0.12974178914185572,A_g=0.6337034966797639,K_g=0.49855182899184974,S_h=0.3645803651601895,B_h=0.10572720632764478,E_h=0.17327738356603115,L_h=-0.15362442369884569,A_h=1.1590408218874644,K_h=0.8122148277822258,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.154)"""),
+)
+
+entry(
+ index = 197,
+ label = "CC[CH]C(O)OO <=> CCC=CO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9327862130472261,B_g=-0.013634653246163716,E_g=0.0985360263091036,L_g=-0.23708169639108975,A_g=0.5648924805390442,K_g=1.0016778642340254,S_h=1.3167703024776283,B_h=-0.1651845571231469,E_h=0.05873896583952143,L_h=-0.2805806385215927,A_h=0.970098248005814,K_h=1.3084502318139746,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.22699999999999998)"""),
+)
+
+entry(
+ index = 198,
+ label = "CCC([O])CO <=> CCC=O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2541689957012014,B_g=0.17376852430124243,E_g=0.1955986304125734,L_g=-0.12534351390115775,A_g=0.38822842503767563,K_g=0.7012316825419469,S_h=0.32223230505100253,B_h=0.24552638485322986,E_h=0.26064179076376187,L_h=-0.16281681895190447,A_h=0.7199463436911168,K_h=0.9774213762815762,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.086)"""),
+)
+
+entry(
+ index = 199,
+ label = "CCC[O] <=> CCC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21391011633134593,B_g=-0.19308428306664105,E_g=0.17741176229228725,L_g=-0.08649208260832565,A_g=0.4434487706846386,K_g=0.5916706462961603,S_h=0.36098110992155164,B_h=-0.5223464980440258,E_h=0.08388243929884484,L_h=-0.07460940899970661,A_h=0.6194384239824337,K_h=0.7818667286214097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)"""),
+)
+
+entry(
+ index = 200,
+ label = "CC[CH]O <=> CCC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07498326239516594,B_g=-3.07989956775749,E_g=0.4456918910573946,L_g=0.1913909470989723,A_g=0.25140541275829614,K_g=-0.5693420689908837,S_h=0.467719919554557,B_h=-5.905813401282142,E_h=0.40742689646332225,L_h=0.39651917386639124,A_h=1.0529690839992982,K_h=-1.5189663457512486,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7909999999999999, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.366, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7909999999999999, MAE_h(kcal/mol): 0.609)"""),
+)
+
+entry(
+ index = 201,
+ label = "CCC[CH]O <=> CCCC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15650529398150287,B_g=-3.1732163074476323,E_g=0.4342930277252524,L_g=0.1796475522063087,A_g=0.37526817399508555,K_g=-0.5960322692431859,S_h=0.5930634334557147,B_h=-6.025072634433667,E_h=0.3837568452096327,L_h=0.3802089031821363,A_h=1.1092963289151705,K_h=-1.5256077413647027,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.799, MAE_h(kcal/mol): 0.617)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.799, MAE_h(kcal/mol): 0.617)"""),
+)
+
+entry(
+ index = 202,
+ label = "CCC[CH]OO <=> CCCC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7822699038518071,B_g=-1.5481415715145452,E_g=0.2221275605727166,L_g=-0.10809494449888718,A_g=0.6517364251666257,K_g=0.17185527457153882,S_h=1.267744194461315,B_h=-2.410130214104003,E_h=0.14357436477385083,L_h=-0.14948271451385514,A_h=0.6171953036096777,K_h=0.15661525086252034,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43700000000000006, MAE_h(kcal/mol): 0.324)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43700000000000006, MAE_h(kcal/mol): 0.324)"""),
+)
+
+entry(
+ index = 203,
+ label = "COC[O] <=> COC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.743301185219223,B_g=-0.33876981995602684,E_g=-0.3254943591878535,L_g=0.2577022768112287,A_g=-0.16914300483977507,K_g=-0.7595601426923365,S_h=-0.8067169837313533,B_h=-0.4985151766981773,E_h=-0.38488573585474517,L_h=0.30220549178835776,A_h=0.09215119675135702,K_h=-1.0455066770075807,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.141)"""),
+)
+
+entry(
+ index = 204,
+ label = "[CH2]CCC <=> C[CH2] + C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10161481897759217,B_g=0.06603277228034557,E_g=0.040310192580996926,L_g=-0.04933398728316227,A_g=-0.027797099521211194,K_g=0.138912193018711,S_h=0.16139470995741212,B_h=0.02339149382177872,E_h=0.021060407944208798,L_h=-0.04668769168000898,A_h=-0.18505010029363272,K_h=0.19631701536855403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.040999999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.040999999999999995)"""),
+)
+
+entry(
+ index = 205,
+ label = "CCC[O] <=> C[CH2] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.38216613566424684,B_g=-0.08020987947286204,E_g=0.3697043558156026,L_g=-0.20694618053357414,A_g=1.1281722601564992,K_g=0.8693630840763615,S_h=0.5794727629619579,B_h=-0.547797850770198,E_h=0.18874465149581907,L_h=-0.20007754069935083,A_h=1.9046950843604606,K_h=1.1104398804777518,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.154, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.285)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.154, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.285)"""),
+)
+
+entry(
+ index = 206,
+ label = "CCC(C)[O] <=> C[CH2] + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4454646468366252,B_g=0.0681219530196771,E_g=0.42271823338348224,L_g=-0.24839992467715252,A_g=1.426294686429742,K_g=1.215038196160284,S_h=0.6184781338882146,B_h=-0.26658679279743863,E_h=0.32129400633298694,L_h=-0.2507823237658639,A_h=2.488639427150462,K_h=1.585028439866532,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.276)"""),
+)
+
+entry(
+ index = 207,
+ label = "[CH2]CC(C)O <=> C[CH]O + C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.047508703058272615,B_g=3.0776564473847343,E_g=-0.11648098929115133,L_g=-0.22499376993790485,A_g=-1.3742704207910197,K_g=0.9600995022919605,S_h=-0.5375278780831684,B_h=5.247882738484867,E_h=0.019704273078326923,L_h=-0.3308675854402396,A_h=-2.843184394303125,K_h=1.666697080627559,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.629)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.629)"""),
+)
+
+entry(
+ index = 208,
+ label = "COC[O] <=> C[O] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5184466939972736,B_g=-0.2374335584103456,E_g=-0.2183010611133094,L_g=0.1584185437112065,A_g=-0.15112473727038234,K_g=-0.501271429182348,S_h=-0.5609267023636815,B_h=-0.4284286607376551,E_h=-0.2920088236886729,L_h=0.19850882253016852,A_h=0.12595927243485544,K_h=-0.8316552043461107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.091)"""),
+)
+
+entry(
+ index = 209,
+ label = "CC(C)C([O])O <=> O=CO + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3863444971429099,B_g=-0.25102422890410236,E_g=0.31751882008472115,L_g=-0.1803879285384929,A_g=0.6863141990172462,K_g=0.8092313310772855,S_h=0.7372902090569358,B_h=-0.7399951483299649,E_h=0.18882528654189848,L_h=-0.20146299740017068,A_h=1.0063693578241033,K_h=0.9086616733519979,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.154)"""),
+)
+
+entry(
+ index = 210,
+ label = "CCCC([O])O <=> O=CO + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04026620982858994,B_g=0.1794276384442738,E_g=0.1788485322042486,L_g=-0.08696123196733342,A_g=0.4592092569638064,K_g=0.5927628846476004,S_h=0.15759020187420839,B_h=0.02352344207899966,E_h=0.07427220789791979,L_h=-0.07276946385734798,A_h=0.7620744900382689,K_h=0.6549838183860077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10300000000000001)"""),
+)
+
+entry(
+ index = 211,
+ label = "[O]CO <=> O=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3136043551205,B_g=0.6615152571184443,E_g=-0.04684163131343341,L_g=0.013334104438049357,A_g=-0.2933429671783513,K_g=0.3083117639141934,S_h=-0.25701321369018604,B_h=0.5747739389131457,E_h=-0.11424519937712985,L_h=0.027826421356149177,A_h=-0.06818059668955308,K_h=0.32535508047189804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10800000000000001)"""),
+)
+
+entry(
+ index = 212,
+ label = "CCCC[O] <=> [CH2]CC + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21695225670616203,B_g=0.06676581815379523,E_g=0.3014431240799701,L_g=-0.13813516439285434,A_g=0.570881465325128,K_g=0.5977842488807306,S_h=0.261411488930884,B_h=-0.09613163584418871,E_h=0.28011881962131946,L_h=-0.1386409660455346,A_h=1.0701516792729584,K_h=0.8045178461110042,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.146)"""),
+)
+
+entry(
+ index = 213,
+ label = "[CH2]C(C)CO <=> [CH2]O + C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05817452051696519,B_g=0.5323012610054721,E_g=-0.16559506281227868,L_g=-6.597412861046961e-05,A_g=-1.0703422712000552,K_g=-0.0638116432837931,S_h=0.02845684080731589,B_h=1.2090418809154662,E_h=0.08951956206567276,L_h=-0.10247248264952828,A_h=-2.0999125309188402,K_h=0.16086691692852836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.266)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.266)"""),
+)
+
+entry(
+ index = 214,
+ label = "O=[C]OCO <=> [CH2]O + O=C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.343923132446378,B_g=0.7458595153175622,E_g=-0.041270482675215985,L_g=-0.12597393335232446,A_g=-0.24201509511940597,K_g=0.5019824836795942,S_h=0.23578420519508383,B_h=1.337090334089653,E_h=0.02330352831696476,L_h=-0.1732480617310932,A_h=-0.36383265836927087,K_h=0.7917115347018385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.156)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.156)"""),
+)
+
+entry(
+ index = 215,
+ label = "CC[C](C)O <=> [CH3] + C=C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0729160730320379,B_g=0.5949766831854183,E_g=-0.14199831614593406,L_g=-0.01612700921589257,A_g=-0.615399341219726,K_g=-0.038440925603700285,S_h=0.0036798902847173043,B_h=1.040829844334972,E_h=0.034555782474417075,L_h=-0.04750137259953811,A_h=-0.9658685733160094,K_h=-0.0009163073418120778,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.205)"""),
+)
+
+entry(
+ index = 216,
+ label = "[CH2]C(C)CO <=> [CH3] + C=CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12290980160130487,B_g=1.1366096181599048,E_g=-0.09486346648312079,L_g=-0.09948165548585365,A_g=-0.4238764458635327,K_g=0.3747257200487328,S_h=-0.1256587236267411,B_h=2.3375146898800794,E_h=-0.02339149382177872,L_h=-0.15811799490309214,A_h=-1.0925022479544386,K_h=0.8601926801995062,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.267)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.267)"""),
+)
+
+entry(
+ index = 217,
+ label = "CC[CH]O <=> [CH3] + C=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4613204290793414,B_g=-0.27606507594114277,E_g=-0.09058980904090926,L_g=-0.037942454409754515,A_g=-0.3955075705610307,K_g=-0.04345495937809597,S_h=0.6191818579267262,B_h=-0.1323807542862745,E_h=0.04706887553420281,L_h=-0.08081097708909077,A_h=-0.8027145532623181,K_h=-0.04833704489527073,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.228)"""),
+)
+
+entry(
+ index = 218,
+ label = "[CH2]CC <=> [CH3] + C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09588240024721582,B_g=0.1080802835814182,E_g=0.00919972571179326,L_g=-0.03720207807757036,A_g=-0.13831842586121676,K_g=0.064031557045828,S_h=0.12779921757721413,B_h=0.1467264620296844,E_h=0.02031270115329014,L_h=-0.04472312873916389,A_h=-0.2371110182260277,K_h=0.11121771991978274,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.049)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.073, MAE_h(kcal/mol): 0.049)"""),
+)
+
+entry(
+ index = 219,
+ label = "CC(C)[O] <=> [CH3] + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4046999658140895,B_g=0.12596660289358996,E_g=0.3158474754932559,L_g=-0.20084723886647296,A_g=0.943408047753512,K_g=0.9986943675290852,S_h=0.5187252514291845,B_h=-0.04937797003556925,E_h=0.24705112027000514,L_h=-0.18282164083834576,A_h=1.507670108841389,K_h=1.240335609253032,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.19399999999999998)"""),
+)
+
+entry(
+ index = 220,
+ label = "CCC(C)[O] <=> [CH3] + CCC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.40464132214421356,B_g=0.12075464673336285,E_g=0.2864376750504555,L_g=-0.19051862250956722,A_g=0.7855979321172685,K_g=0.998349835968564,S_h=0.5649437937501857,B_h=-0.10405586173617955,E_h=0.19557663903636988,L_h=-0.18800427516363485,A_h=1.2450417637605788,K_h=1.3015596006035477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.198)"""),
+)
+
+entry(
+ index = 221,
+ label = "[CH]=CC=C <=> [CH]=C + C#C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4396369321427004,B_g=0.2537658204708041,E_g=-0.037092121196552905,L_g=-0.10343277274374733,A_g=-0.12274120105041145,K_g=0.37405131784515916,S_h=0.4797052195854589,B_h=0.5441326214029497,E_h=0.07630274496737535,L_h=-0.17462618797317853,A_h=-0.4241476728367091,K_h=0.7258180411374485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.071)"""),
+)
+
+entry(
+ index = 222,
+ label = "C=CC[O] <=> [CH]=C + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17716985715404887,B_g=0.1430099194512946,E_g=0.23826190024734373,L_g=-0.13763669319890856,A_g=0.6332783300731631,K_g=0.5963621398862381,S_h=0.3196959663288667,B_h=-0.1407887904547421,E_h=0.06874504201210932,L_h=-0.15074355341618856,A_h=1.1296530128208675,K_h=0.7732314482321727,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.21100000000000002)"""),
+)
+
+entry(
+ index = 223,
+ label = "[CH2]C(O)CC <=> [H] + C=C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.655269706276653,B_g=1.338556425836552,E_g=-0.22168040258991237,L_g=-0.1588290494003383,A_g=-1.0761040117653695,K_g=0.9967517959644436,S_h=0.8903501874332252,B_h=2.0182585510752826,E_h=-0.06318855429136089,L_h=-0.23582818794749083,A_h=-2.310443305773583,K_h=1.4868735974116225,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.382)"""),
+)
+
+entry(
+ index = 224,
+ label = "[CH2]CCCO <=> [H] + C=CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3377215643569939,B_g=0.3132524931012442,E_g=-0.04327902836846805,L_g=-0.06245550841791122,A_g=-0.27786836878982896,K_g=0.23314524005066506,S_h=0.3953463004688718,B_h=0.6873917764512173,E_h=0.08222575562484861,L_h=-0.08273888773626337,A_h=-0.8170529305469936,K_h=0.5571002029042743,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.126)"""),
+)
+
+entry(
+ index = 225,
+ label = "C[CH]CO <=> [H] + C=CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6222020069253388,B_g=-0.5627299952123677,E_g=-0.15177714809775256,L_g=-0.013414739484128819,A_g=-0.39791929148468014,K_g=0.1397551957731781,S_h=1.0925169088719076,B_h=-0.9885196908056041,E_h=-0.05063147847916817,L_h=-0.0095442572723146,A_h=-1.1077935848745986,K_h=0.12693422344654348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.253)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.253)"""),
+)
+
+entry(
+ index = 226,
+ label = "C[CH]C <=> [H] + C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33090423773391203,B_g=0.1310759326315341,E_g=0.04824907939045677,L_g=-0.07353183156573562,A_g=-0.1527081163570336,K_g=0.5181021624367522,S_h=0.318889615868072,B_h=0.22854904242413568,E_h=0.15594817911768113,L_h=-0.046731674432415965,A_h=-0.27730392346727273,K_h=0.642529368996098,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.114)"""),
+)
+
+entry(
+ index = 227,
+ label = "[CH2]CC <=> [H] + C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.25853061864822685,B_g=0.1021865947588829,E_g=0.020488632162918057,L_g=-0.05420141188286802,A_g=-0.10349874687235781,K_g=0.47735947279042,S_h=0.28967040735236854,B_h=0.14357436477385083,E_h=0.08828071453954282,L_h=-0.05478784858162775,A_h=-0.14185903742997863,K_h=0.667269667225024,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.057999999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.057999999999999996)"""),
+)
+
+entry(
+ index = 228,
+ label = "CC[CH]CO <=> [H] + CC=CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5233214490557139,B_g=-1.084475395640165,E_g=-0.14552426679722694,L_g=0.04838102764767771,A_g=-0.376382403722729,K_g=-0.12632579537158029,S_h=1.1134013858064886,B_h=-2.3529672968923983,E_h=-0.1110931021212963,L_h=0.07689651212486956,A_h=-0.7895637102926312,K_h=-0.302784598028383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29100000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29100000000000004)"""),
+)
+
+entry(
+ index = 229,
+ label = "C[CH]CO <=> [H] + CC=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28302168128018007,B_g=1.6390905730334449,E_g=-0.25559843515442826,L_g=-0.08388243929884484,A_g=-1.1631312178613136,K_g=0.7224533605783147,S_h=0.23354108482232788,B_h=2.6364141447791787,E_h=0.001304821654740399,L_h=-0.14136789669476735,A_h=-2.304923470346507,K_h=1.1767145578963358,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.18600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.18600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.41700000000000004)"""),
+)
+
+entry(
+ index = 230,
+ label = "CC[CH]CO <=> [H] + CCC=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.4165744981477997,B_g=0.10402653990124155,E_g=-0.30601733033029604,L_g=-0.1835620171705299,A_g=-1.1908916650888521,K_g=0.5002671563357219,S_h=2.05630363190732,B_h=0.33620415939895304,E_h=0.10849811972928451,L_h=-0.3431534342792559,A_h=-2.3889305274438386,K_h=0.7377007147460676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.486)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.486)"""),
+)
+
+entry(
+ index = 231,
+ label = "CCCC[O] <=> [H] + CCCC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04529490452045463,B_g=-0.05342438325701138,E_g=0.082452999845618,L_g=-0.015789808114105724,A_g=-0.0345044692632756,K_g=0.20675558860647725,S_h=0.04262661754109786,B_h=-0.0991811066777393,E_h=0.08468145930090498,L_h=0.00700791855017877,A_h=-0.12152434490048498,K_h=0.2737779728159799,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.039)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.024, MAE_g(kcal/mol): 0.017, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.052000000000000005, MAE_h(kcal/mol): 0.039)"""),
+)
+
+entry(
+ index = 232,
+ label = "[CH2]C(O)CC <=> [OH] + C=CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30628122684473785,B_g=-0.7503384256043397,E_g=0.6217841707774725,L_g=-0.14726158551730265,A_g=2.0628057488048186,K_g=0.6874724114972967,S_h=0.29291780057175054,B_h=-1.6874276179287155,E_h=0.8358775485771808,L_h=-0.04899678618137542,A_h=3.4089491994315746,K_h=0.6328018502554209,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.317)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.317)"""),
+)
+
+entry(
+ index = 233,
+ label = "C#CC + [CH2]C=C <=> C=CC + C#C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08671932682909504,B_g=-0.08293681012209479,E_g=-0.2272442207693953,L_g=0.09717989144322171,A_g=0.31968863587013224,K_g=-0.05110795829691045,S_h=0.023398824280513215,B_h=-0.06540235282917886,E_h=-0.07383238037384998,L_h=0.10816824908623215,A_h=0.3764410473926051,K_h=-1.0791974653513272,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.07200000000000001)"""),
+)
+
+entry(
+ index = 234,
+ label = "C#CC + [CH3] <=> C + C#C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16435621528614877,B_g=-0.07848722167025533,E_g=-0.18408247974067915,L_g=0.12278518380281843,A_g=0.192036027467608,K_g=0.3660684482832923,S_h=-0.03629310119449278,B_h=-0.06043230180719015,E_h=-0.020569267208997523,L_h=0.10289764925612908,A_h=0.3621979660714781,K_h=-0.5861801327040224,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.076, MAE_h(kcal/mol): 0.057999999999999996)"""),
+)
+
+entry(
+ index = 235,
+ label = "C#CC + [CH]=C=C <=> C=C=C + C#C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3771740932660547,B_g=-0.1820592731299581,E_g=-0.2594615869075079,L_g=0.1933481795810829,A_g=0.24360580466479176,K_g=-0.18501344799996025,S_h=-0.2454310888896814,B_h=-0.23233155913113593,E_h=-0.1362439060393542,L_h=0.2004587245535446,A_h=0.4864492416211958,K_h=-1.1395711234886414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.096)"""),
+)
+
+entry(
+ index = 236,
+ label = "C#CC + [CH]=C <=> C=C + C#C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3053062758330498,B_g=-0.12501364325810538,E_g=-0.22251607488564495,L_g=0.171459429799876,A_g=0.3035029829843637,K_g=0.22117460093723207,S_h=-0.19390529444490462,B_h=-0.14228420403657943,E_h=-0.08262160039651142,L_h=0.16747166024830984,A_h=0.5449243109462754,K_h=-0.694502321423679,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)"""),
+)
+
+entry(
+ index = 237,
+ label = "C#CC + [H] <=> [H][H] + C#C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18567318928606497,B_g=0.21088996733273332,E_g=-0.1556622912270358,L_g=0.1299690333626251,A_g=-0.051914308757705085,K_g=1.0887637139998454,S_h=-0.12573202821408608,B_h=0.47134849662813283,E_h=0.03531815018280472,L_h=0.15723100939621806,A_h=-0.04585934984301087,K_h=-0.08750368591368618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.15)"""),
+)
+
+entry(
+ index = 238,
+ label = "C#CC + [OH] <=> O + C#C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2998963972869913,B_g=-1.9707718393932134,E_g=0.4525458699741489,L_g=0.06079149428518048,A_g=1.5644151899051275,K_g=0.4505226633634279,S_h=1.0806782180156955,B_h=-3.506070447204921,E_h=0.6058111011950043,L_h=0.04249466928387692,A_h=2.412615239614997,K_h=-0.6934613962833804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.395, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.733, MAE_h(kcal/mol): 0.522)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.395, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.733, MAE_h(kcal/mol): 0.522)"""),
+)
+
+entry(
+ index = 239,
+ label = "C#CC + [O] <=> [OH] + C#C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3316959272772376,B_g=0.5033166271692726,E_g=-0.03304570797511078,L_g=-0.060908781624932434,A_g=0.37023947930322093,K_g=1.567552626243492,S_h=0.55446856821859,B_h=0.6933294480261596,E_h=0.09620494043153366,L_h=-0.08913837821147892,A_h=0.2485025510994355,K_h=0.8715768826141793,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.114)"""),
+)
+
+entry(
+ index = 240,
+ label = "C#CC=C + [H] <=> [H][H] + C#C[C]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2790925553984899,B_g=0.13057013097885384,E_g=-0.11225131460134677,L_g=0.1337002368584839,A_g=0.008474010297078095,K_g=1.0455726511361911,S_h=-0.18589310304809983,B_h=0.25017389569090076,E_h=0.04389478690216577,L_h=0.1419909856871996,A_h=0.09666675933180696,K_h=-0.15267879452209565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.10099999999999999)"""),
+)
+
+entry(
+ index = 241,
+ label = "C#CC=C + [H] <=> [H][H] + [CH]=CC#C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19457969664847835,B_g=0.09903449750304937,E_g=-0.1571943571025456,L_g=0.1267509619781811,A_g=0.015899764995123175,K_g=1.0104157710455453,S_h=-0.10276570099890815,B_h=0.2685953384906907,E_h=0.02579588428669361,L_h=0.13823046035640282,A_h=0.018194198579020614,K_h=-0.16623281272217988,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.191, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.191, MAE_h(kcal/mol): 0.11599999999999999)"""),
+)
+
+entry(
+ index = 242,
+ label = "C#CC=C + [OH] <=> O + C#C[C]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07578228239722608,B_g=-1.1927389406899453,E_g=0.24735166907811953,L_g=0.10212795108900694,A_g=1.2621290630706903,K_g=0.4168831882308229,S_h=0.08103089085112566,B_h=-1.8821539237518836,E_h=0.34467083923729663,L_h=0.08478408572318792,A_h=1.983768742729476,K_h=-0.525095420069462,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.368)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.368)"""),
+)
+
+entry(
+ index = 243,
+ label = "C#CC=C + [OH] <=> O + [CH]=CC#C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1391174458632769,B_g=-2.7819750638700786,E_g=0.2830510031151181,L_g=0.20928459686987855,A_g=1.3786320437380453,K_g=0.2674884392217817,S_h=0.8525470117394263,B_h=-5.648851500803097,E_h=0.22101333084507316,L_h=0.3771814237247892,A_h=2.427048912863221,K_h=-1.3544195385380027,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42700000000000005, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.868, MAE_h(kcal/mol): 0.654)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42700000000000005, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.868, MAE_h(kcal/mol): 0.654)"""),
+)
+
+entry(
+ index = 244,
+ label = "C#C[CH2] + [CH]=O <=> C#CC + [C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5796120416779135,B_g=0.19153022581492776,E_g=0.1056685626577688,L_g=-0.11406193790876742,A_g=0.2912904387326923,K_g=1.4528089556724164,S_h=0.7786046744845586,B_h=0.15615343196224704,E_h=0.3338950648975866,L_h=-0.10830752780218758,A_h=0.09464355272108589,K_h=0.8443075761218519,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.12300000000000001)"""),
+)
+
+entry(
+ index = 245,
+ label = "C#C[CH2] + [O]O <=> C#CC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6841223918556318,B_g=-4.914383518358943,E_g=0.24837793330094907,L_g=0.5776768005720063,A_g=0.8060865642801865,K_g=-1.7073151524754049,S_h=-0.19668353830527885,B_h=-8.170302061249165,E_h=0.27808828255186385,L_h=0.7467831531181088,A_h=2.081175878393467,K_h=-3.8725933839297517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5870000000000001, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.185, MAE_h(kcal/mol): 0.9520000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5870000000000001, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.185, MAE_h(kcal/mol): 0.9520000000000001)"""),
+)
+
+entry(
+ index = 246,
+ label = "C + CC(=O)O[O] <=> CC(=O)OO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3871141953100321,B_g=0.09702595180979727,E_g=0.13923473320302884,L_g=-0.12377479573197546,A_g=-0.06656789576796383,K_g=1.1409272583545234,S_h=0.6920392872888881,B_h=-0.24630341347908652,E_h=0.25286417404646094,L_h=-0.07418424239310581,A_h=-0.20090588253634892,K_h=0.24110611823632838,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.368, MAE_h(kcal/mol): 0.28600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.368, MAE_h(kcal/mol): 0.28600000000000003)"""),
+)
+
+entry(
+ index = 247,
+ label = "C + CC(C)O[O] <=> CC(C)OO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06738157668749295,B_g=-0.08805347031877343,E_g=-0.11225131460134677,L_g=0.06535837007677188,A_g=0.18711728965676078,K_g=0.38393277621926064,S_h=0.06392160016481055,B_h=-0.11082920560685444,E_h=0.045038338464747245,L_h=0.14347906881030237,A_h=0.055388946197856476,K_h=-0.6544633558158585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24100000000000002, MAE_h(kcal/mol): 0.16)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24100000000000002, MAE_h(kcal/mol): 0.16)"""),
+)
+
+entry(
+ index = 248,
+ label = "C + CCC(C)O[O] <=> CCC(C)OO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07696248625348004,B_g=-0.01944037656388504,E_g=-0.1771332048603764,L_g=0.08039314094122446,A_g=0.21163767412365195,K_g=0.18672144488509795,S_h=0.017519796375446928,B_h=0.035406115687618686,E_h=-0.009844806080428965,L_h=0.16397503143195494,A_h=0.06676581815379523,K_h=-0.9165565774090506,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.165)"""),
+)
+
+entry(
+ index = 249,
+ label = "C + CCCCO[O] <=> CCCCOO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07791544588896461,B_g=-0.017549118210384913,E_g=0.11475100102981013,L_g=0.0034599765226824056,A_g=-0.018546060598276452,K_g=0.6114482239618323,S_h=0.048886829300357974,B_h=-0.03978239955211317,E_h=0.28667958018869394,L_h=0.09292822537721368,A_h=-0.18548992781770252,K_h=-0.4594365011845758,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.198)"""),
+)
+
+entry(
+ index = 250,
+ label = "C + CCO[O] <=> CCOO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04794120012360791,B_g=-0.13027691262947397,E_g=-0.16503061748972248,L_g=0.062272246949548804,A_g=0.09079506188547515,K_g=0.4707400685531696,S_h=0.0924737369356749,B_h=-0.18821685846693526,E_h=-0.022944335838974428,L_h=0.13773931962119154,A_h=-0.013180164804624927,K_h=-0.6080542215677602,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.183)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.183)"""),
+)
+
+entry(
+ index = 251,
+ label = "C + CO[O] <=> COO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14259941376216279,B_g=-0.18500611754122576,E_g=-0.07815002056846848,L_g=0.08184457177065478,A_g=0.14309788495610856,K_g=0.3990335212123236,S_h=0.013795923338322642,B_h=-0.3150924382436028,E_h=0.06298330144679498,L_h=0.12752066014530325,A_h=0.14465194220782185,K_h=-0.6764180797256758,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.12300000000000001)"""),
+)
+
+entry(
+ index = 252,
+ label = "C + [CH2] <=> [CH3] + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12383343940185143,B_g=-0.15358044094643872,E_g=-0.13989447448913353,L_g=0.12897942143346805,A_g=0.20144100602396717,K_g=0.7883468541427047,S_h=-0.033808075683498424,B_h=-0.17401775989821533,E_h=0.024095217860290393,L_h=0.21355092385335558,A_h=0.2645122729755761,K_h=-0.3426476326265756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.175)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.175)"""),
+)
+
+entry(
+ index = 253,
+ label = "C + [H] <=> [H][H] + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.006546099649905484,B_g=0.11719937424713199,E_g=-0.08371383874795142,L_g=0.08794351343775599,A_g=-0.025297413092747842,K_g=1.3960492136912093,S_h=0.031938808706201784,B_h=0.32301666413559366,E_h=0.13573810438667394,L_h=0.20455645098612826,A_h=-0.18110631349447354,K_h=0.06521176090208194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.276)"""),
+)
+
+entry(
+ index = 254,
+ label = "C + [OH] <=> O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1879383010350244,B_g=-1.0994735142109449,E_g=0.40533771572399074,L_g=0.003196080008240527,A_g=0.9283146332191831,K_g=1.1410518761530097,S_h=0.3216971815633843,B_h=-1.7895115862653153,E_h=0.5660067102666877,L_h=0.1135194839624147,A_h=1.3860724593535594,K_h=0.00944163085003165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.311)"""),
+)
+
+entry(
+ index = 255,
+ label = "C + [O]O <=> OO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.007411093780576084,B_g=-1.508996921872333,E_g=0.25627283735800194,L_g=0.09658612428572748,A_g=0.2895457895538821,K_g=0.30349565252562916,S_h=0.11963308654698489,B_h=-1.9065276990440847,E_h=0.42326801778856954,L_h=0.16154131913210204,A_h=0.2773698975958832,K_h=-0.8547314884423061,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.314)"""),
+)
+
+entry(
+ index = 256,
+ label = "C + [O] <=> [OH] + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5981874241111279,B_g=0.2002021584978372,E_g=0.03747330505074673,L_g=-0.11073390964330597,A_g=0.2966636649850783,K_g=1.9381293066485001,S_h=0.819098128533918,B_h=0.2074739735624579,E_h=0.23188440114833164,L_h=-0.020217405189741685,A_h=-0.08320070663653667,K_h=0.9833297260215803,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.214)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.214)"""),
+)
+
+entry(
+ index = 257,
+ label = "C1CO1 + CCO[O] <=> CCOO + [CH]1CO1",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5037564546933424,B_g=-0.08600094187311437,E_g=-0.33832999243195705,L_g=0.2195912218505808,A_g=0.1443220715647695,K_g=-0.5094082383776393,S_h=-0.4313022005615777,B_h=0.030963857694513732,E_h=-0.17351195824553503,L_h=0.19582587463334275,A_h=0.2906306974465876,K_h=-1.4767502338992826,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.134)"""),
+)
+
+entry(
+ index = 258,
+ label = "C1CO1 + CO[O] <=> COO + [CH]1CO1",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3538339126554174,B_g=-0.04712751920407878,E_g=-0.21081666274538838,L_g=0.16846127217746687,A_g=-0.003973108634097169,K_g=-0.14772340441757592,S_h=-0.31878698944578915,B_h=0.11335821387025577,E_h=0.005138651572882132,L_h=0.1508021970860645,A_h=0.07845789983531734,K_h=-1.1109676735066356,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.13)"""),
+)
+
+entry(
+ index = 259,
+ label = "C1CO1 + C[O] <=> CO + [CH]1CO1",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4102784449110414,B_g=0.008730576352785476,E_g=-0.17921505514097344,L_g=0.15896099765755925,A_g=0.721383113603078,K_g=0.1943817742626469,S_h=-0.35581313651373153,B_h=0.04270725258717732,E_h=-0.16930427493193398,L_h=0.1788558626629831,A_h=1.735984576586021,K_h=-0.7974659448084185,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.146)"""),
+)
+
+entry(
+ index = 260,
+ label = "C1CO1 + [CH3] <=> C + [CH]1CO1",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2438916925554371,B_g=-0.05230282307063339,E_g=-0.23776342905339795,L_g=0.16034645435837913,A_g=-0.005065346985537166,K_g=0.2411720923649389,S_h=-0.2101495910005492,B_h=0.11539608139844583,E_h=-0.011288906451124799,L_h=0.15613877104477805,A_h=0.05993383061324438,K_h=-0.8325128680180468,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18100000000000002, MAE_h(kcal/mol): 0.126)"""),
+)
+
+entry(
+ index = 261,
+ label = "C1CO1 + [H] <=> [H][H] + [CH]1CO1",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15119071139899282,B_g=0.2845903994493624,E_g=-0.19630968490981954,L_g=0.15234159342030879,A_g=-0.35731588055430336,K_g=1.0132966413282025,S_h=-0.23562293510292492,B_h=0.7778056544824987,E_h=0.1453849880812715,L_h=0.21121983797578567,A_h=-0.5098260745255055,K_h=-0.3036056094066466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.484, MAE_h(kcal/mol): 0.28600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.484, MAE_h(kcal/mol): 0.28600000000000003)"""),
+)
+
+entry(
+ index = 262,
+ label = "C1CO1 + [OH] <=> O + [CH]1CO1",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.009822814704225474,B_g=-0.8826385448445347,E_g=0.5983193723683488,L_g=0.023288867399495768,A_g=1.0645805306347411,K_g=0.8185630050462998,S_h=-0.08204249415648619,B_h=-1.25536304965875,E_h=0.9475497569385024,L_h=0.08605958554299034,A_h=1.8617312657175762,K_h=-0.31451333200357756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.318)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.318)"""),
+)
+
+entry(
+ index = 263,
+ label = "C1CO1 + [O]O <=> OO + [CH]1CO1",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.34058044326344755,B_g=-2.7721889014595256,E_g=0.20328095116632583,L_g=0.16945088410662393,A_g=0.1884147808527667,K_g=-0.5273678622771559,S_h=0.6330437553936592,B_h=-3.233978479897875,E_h=0.48248346344583315,L_h=0.11699412140256608,A_h=0.08366252553680995,K_h=-1.684260859755413,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.529)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6859999999999999, MAE_h(kcal/mol): 0.529)"""),
+)
+
+entry(
+ index = 264,
+ label = "C=C(C)C + C=[C]CO <=> C=CCO + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0627185941161787,B_g=-1.6316428269591963,E_g=2.865307718763836,L_g=-0.34109357537486235,A_g=-0.6129143157087317,K_g=0.6384682948571868,S_h=-0.6765280366066933,B_h=-4.1754806083804175,E_h=2.7873776119574027,L_h=-0.09984817842257848,A_h=0.7972313701289147,K_h=-1.190077984169323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2229999999999999, MAE_g(kcal/mol): 0.69, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.46, MAE_h(kcal/mol): 0.88)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2229999999999999, MAE_g(kcal/mol): 0.69, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.46, MAE_h(kcal/mol): 0.88)"""),
+)
+
+entry(
+ index = 265,
+ label = "C=C(C)C + C=[C]C <=> C=CC + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19889000638436236,B_g=-0.15062626607643662,E_g=-0.2551512771716239,L_g=0.1418810288061821,A_g=0.3648222702984279,K_g=-0.1775730323844462,S_h=-0.11992630489636473,B_h=-0.08187389360559279,E_h=-0.061913054471558475,L_h=0.13613394915833676,A_h=0.5644966357673814,K_h=-1.1596492499624276,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.078)"""),
+)
+
+entry(
+ index = 266,
+ label = "C=C(C)C + CO[O] <=> COO + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03339756999436661,B_g=-0.3359769151781837,E_g=-0.1267363010607121,L_g=0.024813602816271065,A_g=0.04349161167176845,K_g=0.258222739381378,S_h=0.2857779337643508,B_h=-0.6086626496427235,E_h=-0.06822457944196006,L_h=0.02042265803430759,A_h=0.26450494251684165,K_h=-0.682355751300618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.23600000000000002)"""),
+)
+
+entry(
+ index = 267,
+ label = "C=C(C)C + [CH2]C=C <=> C=CC + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03283312467181037,B_g=-0.1462939649643491,E_g=-0.24145064979684974,L_g=0.06739623760496194,A_g=0.5306005945790689,K_g=-0.1384063913660307,S_h=0.12055672434753144,B_h=-0.13051881776771238,E_h=-0.09094900151889959,L_h=0.14832450203380468,A_h=0.3770861277612408,K_h=-1.3571757910221736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18899999999999997, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18899999999999997, MAE_h(kcal/mol): 0.114)"""),
+)
+
+entry(
+ index = 268,
+ label = "C=C(C)C + [CH3] <=> C + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08304676700311224,B_g=-0.10175409769354761,E_g=-0.18568051974479946,L_g=0.10513343917015054,A_g=0.2535165848738312,K_g=0.3702761315968934,S_h=0.01837746004738303,B_h=-0.06538769191170987,E_h=-0.010225989934622788,L_h=0.13188228309232872,A_h=0.3035469657367706,K_h=-0.6750399534835905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.049, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.095)"""),
+)
+
+entry(
+ index = 269,
+ label = "C=C(C)C + [CH]=CC <=> C=CC + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2130891049530823,B_g=-0.1835913390054679,E_g=-0.23969133970057055,L_g=0.15110274589417888,A_g=0.3703494361842383,K_g=0.016354253436661963,S_h=-0.12279984472028742,B_h=-0.16043441986319307,E_h=-0.0594573507955021,L_h=0.1664673874016838,A_h=0.5718490858780815,K_h=-0.8947851149675956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.085)"""),
+)
+
+entry(
+ index = 270,
+ label = "C=C(C)C + [H] <=> [H][H] + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0065900824023124634,B_g=0.11933253773887052,E_g=-0.10360137329464075,L_g=0.08835401912688778,A_g=-0.03893939679764606,K_g=1.2543807681883277,S_h=0.06325452841997134,B_h=0.34214916143262986,E_h=0.13862630512806562,L_h=0.14121395706134293,A_h=-0.09323610464406254,K_h=0.05192896967517407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.203)"""),
+)
+
+entry(
+ index = 271,
+ label = "C=C(C)C + [OH] <=> O + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37695417950401977,B_g=-1.976980737941332,E_g=0.7748954623649034,L_g=-0.049597883797604145,A_g=1.843353805670193,K_g=0.8096051844727449,S_h=0.8791052637345074,B_h=-3.679061942880306,E_h=1.0007908787271513,L_h=0.03237130577153709,A_h=2.9072672645600948,K_h=-0.43063512881673854,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.424, MAE_g(kcal/mol): 0.325, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.541)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.424, MAE_g(kcal/mol): 0.325, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.541)"""),
+)
+
+entry(
+ index = 272,
+ label = "C=C(C)C + [O]OC=O <=> O=COO + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6724083187979061,B_g=0.8837674354896473,E_g=1.0301420355000757,L_g=-0.3376849120633214,A_g=-1.4120809269435532,K_g=1.45516203292619,S_h=1.0134285895854236,B_h=0.4162381078621872,E_h=1.1262736713442645,L_h=-0.2704426140917839,A_h=-1.6601143286839808,K_h=0.48188969628833894,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.847, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8740000000000001, MAE_h(kcal/mol): 0.5870000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.847, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8740000000000001, MAE_h(kcal/mol): 0.5870000000000001)"""),
+)
+
+entry(
+ index = 273,
+ label = "C=C(C)C + [O]O <=> OO + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4798958115125559,B_g=-2.622215046210459,E_g=0.36357609231356347,L_g=0.041468405061047396,A_g=0.6201788003146177,K_g=-0.13554751245957702,S_h=0.9561044022816599,B_h=-3.469931285643852,E_h=0.4552141569535057,L_h=0.01612700921589257,A_h=0.6784486167951315,K_h=-1.20759778054477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.525)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.525)"""),
+)
+
+entry(
+ index = 274,
+ label = "C=C(C)C + [O][O] <=> [O]O + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.47774798710334837,B_g=0.24474935622737323,E_g=-0.12421462325604525,L_g=-0.03396934577565735,A_g=0.12946323170994484,K_g=0.9890548142932223,S_h=0.46708950010339023,B_h=0.5690855029351762,E_h=0.17896581954400054,L_h=0.1343306563096506,A_h=-0.2686466517018322,K_h=-0.25641211607395736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.568, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.568, MAE_h(kcal/mol): 0.34700000000000003)"""),
+)
+
+entry(
+ index = 275,
+ label = "C=C(C)C + [O] <=> [OH] + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7081809574222496,B_g=0.19621438894627105,E_g=0.14524570936531608,L_g=-0.15913692866718718,A_g=0.6352428930140082,K_g=1.9212839124766266,S_h=0.9352419167232826,B_h=0.16873982960937775,E_h=0.2888933787265119,L_h=-0.09879992282354547,A_h=0.6258085926227112,K_h=1.143566223498942,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.168, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.168, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.228)"""),
+)
+
+entry(
+ index = 276,
+ label = "C=C(C)C=O + [CH3] <=> C + C=C(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.35966162734934226,B_g=-0.08532653966954068,E_g=-0.2524390074398602,L_g=0.19583320509207724,A_g=-0.15993594866924732,K_g=0.15492924535358613,S_h=-0.3770348145500992,B_h=0.11837224764465144,E_h=0.045287574061720126,L_h=0.18903786984519888,A_h=-0.16524320079302285,K_h=-0.8969036175418652,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.16699999999999998)"""),
+)
+
+entry(
+ index = 277,
+ label = "C=C(C)C=O + [H] <=> [H][H] + C=C(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3138022775063314,B_g=0.17319674851995168,E_g=-0.3080038846473446,L_g=0.23064555362220174,A_g=-0.4523845998819901,K_g=0.7686425810643778,S_h=-0.4586448116412501,B_h=0.6847014980956571,E_h=0.11274978579529255,L_h=0.27575719667429394,A_h=-0.6170413639762532,K_h=-0.5944855424502071,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.314)"""),
+)
+
+entry(
+ index = 278,
+ label = "C=C(C)C=O + [OH] <=> O + C=C(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4483381866605479,B_g=-1.6127449043416635,E_g=0.21866758405003425,L_g=0.2898023556095895,A_g=1.2803159311909766,K_g=-0.17112222869808916,S_h=-0.7496933452357041,B_h=-2.1689068085279226,E_h=0.7724544196063161,L_h=0.3671680170934668,A_h=2.262098930419578,K_h=-1.4675431777287549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.364)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.364)"""),
+)
+
+entry(
+ index = 279,
+ label = "C=C(C)C=O + [O]O <=> OO + C=C(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25812011295909504,B_g=-2.0428669010469878,E_g=-0.18667746213269099,L_g=0.33714245811696864,A_g=0.3562163117441288,K_g=-0.9199505798031227,S_h=-0.28613712624234117,B_h=-2.2231961859156044,E_h=0.13243206749741596,L_h=0.32676252854892146,A_h=0.47101129552634596,K_h=-2.0522059054747364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.39799999999999996)"""),
+)
+
+entry(
+ index = 280,
+ label = "C=C(C)C=O + [O][O] <=> [O]O + C=C(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22527965782855017,B_g=0.3040161150957784,E_g=-0.3630556297434142,L_g=0.2139394381662839,A_g=-0.3947598637701121,K_g=0.27661486034623006,S_h=-0.46797648561026434,B_h=0.9549828420952821,E_h=0.08128012644809854,L_h=0.3418046298721085,A_h=-0.6737497927463191,K_h=-1.0603508559449364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.41)"""),
+)
+
+entry(
+ index = 281,
+ label = "C=C(C)C=O + [O] <=> [OH] + C=C(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17217781475585667,B_g=0.34643014933357585,E_g=-0.14024633650838939,L_g=0.05918612382232572,A_g=0.12698553665768497,K_g=1.0612964851216864,S_h=0.0989538624569699,B_h=0.7591349760857357,E_h=0.22047087689872039,L_h=0.115000236626783,A_h=0.15657859856884784,K_h=0.10897459954702678,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.185)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.185)"""),
+)
+
+entry(
+ index = 282,
+ label = "C=C(C)CO + [CH]=O <=> C=O + C=C(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26363261792743653,B_g=-1.6215561157405287,E_g=-0.1452310484478471,L_g=0.3193660956858143,A_g=0.6637730384086691,K_g=-0.15012046442375632,S_h=-0.011208271405045335,B_h=-3.604709099936307,E_h=0.04379216047988282,L_h=0.5285334052159409,A_h=1.284142430650384,K_h=-1.7485709742331517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.547, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.547, MAE_h(kcal/mol): 0.39799999999999996)"""),
+)
+
+entry(
+ index = 283,
+ label = "C=C(C)CO + [O][O] <=> [O]O + [CH2]C(=C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2554151736860658,B_g=-1.3488630508172543,E_g=-0.2680455540856035,L_g=0.20797244475640367,A_g=0.2887541000105564,K_g=0.09017197289304295,S_h=0.5742168240493238,B_h=-2.9222140699197334,E_h=-0.10297828430220854,L_h=0.4947839732023185,A_h=0.3618974172633637,K_h=-1.7589875560948713,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.47600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.47600000000000003)"""),
+)
+
+entry(
+ index = 284,
+ label = "C=C(O)CC + [CH3] <=> C + C=C(O)[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05458259573706185,B_g=0.01774704059621632,E_g=-0.17629020210590926,L_g=0.08539251379815116,A_g=0.147562134325417,K_g=0.32495190524150075,S_h=0.07150862495501455,B_h=0.07275480293987897,E_h=0.0073377891932311185,L_h=0.0809429253463117,A_h=0.1641143101479104,K_h=-0.6785145909237419,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.08)"""),
+)
+
+entry(
+ index = 285,
+ label = "C=C(O)CC + [H] <=> [H][H] + C=C(O)[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11401795515636047,B_g=0.43382387836624464,E_g=-0.1482218756115217,L_g=0.04988377168824951,A_g=-0.08183724131192029,K_g=1.311081866499659,S_h=0.17963289128883972,B_h=0.7618692371937029,E_h=0.11299902139226543,L_h=0.09132285491435892,A_h=-0.27375598143977636,K_h=0.10099906044389445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22399999999999998)"""),
+)
+
+entry(
+ index = 286,
+ label = "C=C(O)CC + [OH] <=> O + C=C(O)[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0692361827473206,B_g=-0.8827485017255523,E_g=2.585262203729862,L_g=-0.5342731544050517,A_g=0.24844390742955952,K_g=2.4782008539125386,S_h=0.48289396913496496,B_h=-3.510893889052219,E_h=2.7828547189182182,L_h=-0.36023340313063296,A_h=1.9418385187681553,K_h=0.9443096941778548,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.812, MAE_g(kcal/mol): 0.561, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.047, MAE_h(kcal/mol): 0.81)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.812, MAE_g(kcal/mol): 0.561, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.047, MAE_h(kcal/mol): 0.81)"""),
+)
+
+entry(
+ index = 287,
+ label = "C=C(O)CC + [O][O] <=> [O]O + C=C(O)[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5597245071312241,B_g=0.8352104768323416,E_g=-0.2863790313805795,L_g=-0.04898945572264093,A_g=-0.15396162480063258,K_g=0.9436719442679535,S_h=0.5654715867790694,B_h=1.4522884931022673,E_h=0.09021595564544993,L_h=0.04736209388358267,A_h=-0.6785439127586798,K_h=-0.20797244475640367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.38)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.38)"""),
+)
+
+entry(
+ index = 288,
+ label = "C=C(O)CC + [O] <=> [OH] + C=C(O)[CH]C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06944876605062099,B_g=-2.2981061437234254,E_g=0.10459098522379781,L_g=0.2595642133297909,A_g=0.45601317695556587,K_g=3.131571971376957,S_h=0.4568268578750949,B_h=-4.560065795427048,E_h=0.31246080355791855,L_h=0.4452300721571213,A_h=1.0599843330082115,K_h=1.437818167560371,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7020000000000001, MAE_h(kcal/mol): 0.522)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7020000000000001, MAE_h(kcal/mol): 0.522)"""),
+)
+
+entry(
+ index = 289,
+ label = "C=C + CC(=O)O[O] <=> CC(=O)OO + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2701860480360765,B_g=-0.18758643901576857,E_g=-0.10267040503535968,L_g=-0.012241866086609359,A_g=0.5744147464351553,K_g=0.5465223509503957,S_h=0.5473067100349868,B_h=-0.41542442694265813,E_h=0.007931556350725346,L_h=-0.00221379853781798,A_h=0.5320593558672339,K_h=-0.21160102182997947,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.095)"""),
+)
+
+entry(
+ index = 290,
+ label = "C=C + CC(C)(C)O[O] <=> CC(C)(C)OO + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08013657488551708,B_g=-0.06153187061736465,E_g=-0.25941760415510096,L_g=0.10190803732697204,A_g=0.4421439490298983,K_g=0.011977969572167482,S_h=0.05952332492411257,B_h=-0.022460525562497648,E_h=-0.11535942910477336,L_h=0.1356134865881875,A_h=0.3604753082688714,K_h=-0.8909879373431264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.079)"""),
+)
+
+entry(
+ index = 291,
+ label = "C=C + CC(C)O[O] <=> CC(C)OO + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13227079740525707,B_g=-0.04695891865318536,E_g=-0.2369570785926033,L_g=0.11576993479390514,A_g=0.36311427341329017,K_g=0.07230764495707467,S_h=0.001297491196005902,B_h=0.002946844411267642,E_h=-0.09391783730637072,L_h=0.13813516439285434,A_h=0.3396861272978389,K_h=-0.8000462662829613,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.075)"""),
+)
+
+entry(
+ index = 292,
+ label = "C=C + CCC(C)O[O] <=> CCC(C)OO + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09632955823002011,B_g=-0.007073892678789241,E_g=-0.26275296287929695,L_g=0.08666068315921907,A_g=0.28711940771276373,K_g=-0.21300113944826835,S_h=0.0702990992638226,B_h=0.04659239571646053,E_h=-0.1326299898832474,L_h=0.0777028625856642,A_h=0.22991250774875208,K_h=-1.102750229265265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)"""),
+)
+
+entry(
+ index = 293,
+ label = "C=C + CCCCO[O] <=> CCCCOO + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03990701735059961,B_g=-0.16915033529850956,E_g=-0.23067487545713972,L_g=0.09710658685587675,A_g=0.535072174407112,K_g=0.1534631536066868,S_h=0.07446279982501668,B_h=-0.15052363965415366,E_h=-0.0915647600525973,L_h=0.1662108213459764,A_h=0.43765037782565186,K_h=-0.8332019311390896,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.098)"""),
+)
+
+entry(
+ index = 294,
+ label = "C=C + CCCO[O] <=> CCCOO + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19579655279840477,B_g=-0.05784464987391285,E_g=-0.24285809787387308,L_g=0.13048216547403987,A_g=0.3208028655977757,K_g=-0.023230223729619793,S_h=-0.06038831905478317,B_h=-0.020605919502670007,E_h=-0.11590188305112609,L_h=0.14589812019268625,A_h=0.3479695456678201,K_h=-0.921981116872578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.078)"""),
+)
+
+entry(
+ index = 295,
+ label = "C=C + CCO[O] <=> CCOO + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16524320079302285,B_g=-0.09363927987445987,E_g=-0.226767740951653,L_g=0.1239140744479309,A_g=0.3289909880042084,K_g=0.05562352087736036,S_h=-0.030648647968930378,B_h=-0.07228565358087119,E_h=-0.09230513638478147,L_h=0.14423410605995554,A_h=0.33854257573525753,K_h=-0.8648401910371769,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.079)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.079)"""),
+)
+
+entry(
+ index = 296,
+ label = "C=C + CO[O] <=> COO + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17209717970977717,B_g=-0.21103657650742327,E_g=-0.21624120220891588,L_g=0.12914802198436148,A_g=0.377635912166328,K_g=0.1332604093344141,S_h=-0.015819129949043713,B_h=-0.277809725119953,E_h=-0.09126421124448295,L_h=0.13696962145406938,A_h=0.44105904113719274,K_h=-0.8130285087017549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.067)"""),
+)
+
+entry(
+ index = 297,
+ label = "C=C + C[O] <=> CO + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07676456386764863,B_g=-0.18521137038579166,E_g=-0.16272152298835602,L_g=0.08326668076514714,A_g=0.7286989114201058,K_g=0.4803502999540946,S_h=0.15805202077448166,B_h=-0.3983737799262189,E_h=-0.20014351482796128,L_h=0.11765386268867079,A_h=1.1943589720702692,K_h=-0.4771175676521816,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.129, MAE_h(kcal/mol): 0.09699999999999999)"""),
+)
+
+entry(
+ index = 298,
+ label = "C=C + [CH3] <=> C + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10327883311032292,B_g=-0.07809870735732702,E_g=-0.16452481583704218,L_g=0.11105644982762382,A_g=0.21028886971650457,K_g=0.5887311323436272,S_h=0.004720815425015825,B_h=-0.05123990655413139,E_h=0.007191180018541186,L_h=0.13522497227525918,A_h=0.2867015715648974,K_h=-0.43360396460420975,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.095)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.095)"""),
+)
+
+entry(
+ index = 299,
+ label = "C=C + [H] <=> [H][H] + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0308172485198238,B_g=0.17326272264856216,E_g=-0.10514810008761956,L_g=0.08578102811107947,A_g=-0.03747330505074673,K_g=1.2408194195295088,S_h=0.025400039515030795,B_h=0.41400964840690024,E_h=0.09018663381051194,L_h=0.15388098975455308,A_h=-0.1534484926892178,K_h=-0.029453783195207427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.203)"""),
+)
+
+entry(
+ index = 300,
+ label = "C=C + [OH] <=> O + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18285829313201823,B_g=-1.1929148716995732,E_g=0.25125880358360625,L_g=0.05560152950115688,A_g=1.1813254164403342,K_g=0.7022945990584488,S_h=0.33716444949317215,B_h=-1.8233123314900792,E_h=0.39102132981551885,L_h=0.11994829627256823,A_h=1.6846347131508723,K_h=-0.36175080808867377,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.302)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.302)"""),
+)
+
+entry(
+ index = 301,
+ label = "C=C + [O][O] <=> [O]O + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41325461115724704,B_g=0.4457651956447396,E_g=-0.1059031373372727,L_g=-0.037348687252260294,A_g=0.003137436338364554,K_g=1.227360697292973,S_h=0.4472972615202494,B_h=0.832989347835789,E_h=0.17543986889270766,L_h=0.09435766483044052,A_h=-0.43152211432361265,K_h=0.16454680721324566,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.31)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.31)"""),
+)
+
+entry(
+ index = 302,
+ label = "C=C=C + [CH2]C=C <=> C=CC + [CH]=C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01219788333420238,B_g=-0.12952187537982082,E_g=-0.22583677269237196,L_g=0.07883175323077668,A_g=0.3600721330384741,K_g=0.08390443067504832,S_h=0.12608389023334188,B_h=-0.12078396856830084,E_h=-0.026118424471011467,L_h=0.08789220022661451,A_h=0.37256323472205627,K_h=-0.9090795094998642,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)"""),
+)
+
+entry(
+ index = 303,
+ label = "C=C=C + [CH3] <=> C + [CH]=C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10000211805600293,B_g=-0.10422446228707298,E_g=-0.16500862611351896,L_g=0.10630631256767002,A_g=0.22768404829346509,K_g=0.5578992229063344,S_h=0.06140725281887821,B_h=-0.14368432165486827,E_h=-0.0012461779848644257,L_h=0.08193986773420324,A_h=0.3633121957991216,K_h=-0.32460004322224495,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.059000000000000004, MAE_h(kcal/mol): 0.047)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.059000000000000004, MAE_h(kcal/mol): 0.047)"""),
+)
+
+entry(
+ index = 304,
+ label = "C=C=C + [OH] <=> O + [CH]=C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.25081164560080194,B_g=-1.3828543879691153,E_g=0.5959662951145753,L_g=-0.022489847397435637,A_g=1.8738705053819027,K_g=0.9063379179331623,S_h=0.3794098831800762,B_h=-2.2397263703618946,E_h=0.7909198451585131,L_h=0.006326185887870585,A_h=2.730178042452126,K_h=0.0013707957833508683,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.449)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.449)"""),
+)
+
+entry(
+ index = 305,
+ label = "C=C=C + [O]O <=> OO + [CH]=C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4129980451015397,B_g=-1.9054867739037862,E_g=0.09698196905739032,L_g=0.07166989504717348,A_g=0.8246472857959319,K_g=0.047787260490183475,S_h=0.787745756526476,B_h=-2.473780587295637,E_h=0.18693402818839838,L_h=0.020789180971032422,A_h=0.8622672000213687,K_h=-0.8623405046087136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.456, MAE_h(kcal/mol): 0.36200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.456, MAE_h(kcal/mol): 0.36200000000000004)"""),
+)
+
+entry(
+ index = 306,
+ label = "C=C=CC + [CH3] <=> C + [CH2]C=C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10720062853327861,B_g=-0.085729714899938,E_g=-0.1974605669311355,L_g=0.11030874303670517,A_g=0.22183434222333678,K_g=0.3696310512282576,S_h=0.01265237177574117,B_h=-0.04722281516762725,E_h=-0.013495374530208281,L_h=0.11961109517078139,A_h=0.2727223867582123,K_h=-0.6244891100505018,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.138, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.138, MAE_h(kcal/mol): 0.086)"""),
+)
+
+entry(
+ index = 307,
+ label = "C=C=CC + [H] <=> [H][H] + [CH2]C=C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01929376738919511,B_g=0.17692062155707597,E_g=-0.10392391347895862,L_g=0.07651532827067574,A_g=-0.03335358724195963,K_g=1.331497194075232,S_h=0.07990933066474767,B_h=0.41598154180647984,E_h=0.1311345763014101,L_h=0.15333853580820034,A_h=-0.20624245649506245,K_h=0.11015480340328075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.22699999999999998)"""),
+)
+
+entry(
+ index = 308,
+ label = "C=C=CC + [O] <=> [OH] + [CH2]C=C=C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.807464690522272,B_g=0.32863912598495254,E_g=0.18426574120904157,L_g=-0.20976107668762084,A_g=0.7585265480107726,K_g=2.297805594915311,S_h=1.0674100877062567,B_h=0.3324143122332183,E_h=0.3163606076046707,L_h=-0.14940940992651014,A_h=0.6177157661798269,K_h=1.5967351824655232,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.311, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.195, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.311, MAE_h(kcal/mol): 0.255)"""),
+)
+
+entry(
+ index = 309,
+ label = "C=C=O + [H] <=> [H][H] + [CH]=C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05428204692894749,B_g=0.014213759486188951,E_g=-0.06707369742064409,L_g=0.08943159656085879,A_g=0.04218679001702806,K_g=1.1873730448962938,S_h=0.05993383061324438,B_h=0.03728271312364982,E_h=0.14685107982817083,L_h=0.10107236503123943,A_h=0.09404978556359166,K_h=0.05713359537666667,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.13)"""),
+)
+
+entry(
+ index = 310,
+ label = "C=C=O + [OH] <=> O + [CH]=C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003914464964221196,B_g=-1.390038237528922,E_g=0.3851569628279215,L_g=0.08618420334147679,A_g=1.297117342610443,K_g=0.5331589246774083,S_h=0.16719310281639896,B_h=-2.3108758028389187,E_h=0.5751697836848085,L_h=0.08269490498385638,A_h=2.1202838757420066,K_h=-0.4184519064000052,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.375)"""),
+)
+
+entry(
+ index = 311,
+ label = "C=C=O + [O] <=> [OH] + [CH]=C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30933069767828847,B_g=0.3242775030379271,E_g=0.027159349611309985,L_g=-0.04302979277149517,A_g=0.2803460638420888,K_g=1.3534445875263148,S_h=0.48886829300357976,B_h=0.40979463463456467,E_h=0.2449912613656116,L_h=-0.07004253320811522,A_h=0.21058208806588444,K_h=0.6374127087994192,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.10099999999999999)"""),
+)
+
+entry(
+ index = 312,
+ label = "C=CC + CC(=O)O[O] <=> CC(=O)OO + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.776750068424731,B_g=0.3149971422800544,E_g=0.5164234873865525,L_g=-0.2536778549659901,A_g=-0.1645101549195732,K_g=1.1461025622210779,S_h=1.1725655182526107,B_h=-0.18958765425028615,E_h=0.5814446563615375,L_h=-0.23356307619853134,A_h=-0.23236821142480843,K_h=0.39434935808098026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.684, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.545)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.684, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.545)"""),
+)
+
+entry(
+ index = 313,
+ label = "C=CC + CC(C)O[O] <=> CC(C)OO + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02811230924679455,B_g=-0.07838459524797238,E_g=0.028464171266050386,L_g=-0.00700791855017877,A_g=0.4610565325648996,K_g=0.09732650061791165,S_h=0.15492924535358613,B_h=-0.17343865365819008,E_h=0.09884390557595246,L_h=0.035823951835484986,A_h=0.5467276037949615,K_h=-0.8058153373070102,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.11800000000000001)"""),
+)
+
+entry(
+ index = 314,
+ label = "C=CC + CCO[O] <=> CCOO + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0928622512486032,B_g=0.0075943552489385,E_g=0.11252987203325764,L_g=-0.04485507699638483,A_g=0.25319404468951334,K_g=0.4868230950166552,S_h=0.16410697968917587,B_h=-0.2262106260878313,E_h=0.14059086806891072,L_h=-0.01037259910931272,A_h=0.369073936364436,K_h=-0.39946601827765893,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.183, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.183, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.215)"""),
+)
+
+entry(
+ index = 315,
+ label = "C=CC + CO[O] <=> COO + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08980544995631812,B_g=-0.08924100463376189,E_g=0.2607664085622483,L_g=-0.03158694668694594,A_g=0.24687518926037727,K_g=0.3030118422491524,S_h=0.16497930427858096,B_h=-0.35170074916367894,E_h=0.2874126260621436,L_h=-0.015826460407778208,A_h=0.4105130195905453,K_h=-0.6290120030896861,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.18600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.18600000000000003)"""),
+)
+
+entry(
+ index = 316,
+ label = "C=CC + C[CH2] <=> CC + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0561879661999166,B_g=-0.10773575202089687,E_g=-0.2118062746745454,L_g=0.09570646923758788,A_g=0.31493849861017836,K_g=0.10519208284002651,S_h=0.02499686428463348,B_h=-0.019762916748202894,E_h=-0.030699961180071855,L_h=0.12700752803388848,A_h=0.35082109411553936,K_h=-0.9927640264128775,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.1)"""),
+)
+
+entry(
+ index = 317,
+ label = "C=CC + [CH3] <=> C + C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06400956566962451,B_g=-0.11145962505802114,E_g=-0.188803295165695,L_g=0.09459223950994443,A_g=0.24883975220122231,K_g=0.42320204365995895,S_h=0.091132262987262,B_h=-0.1379665638419609,E_h=-0.02959306191116286,L_h=0.07441148661387521,A_h=0.3598595497351737,K_h=-0.5366775448699667,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.049)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.063, MAE_h(kcal/mol): 0.049)"""),
+)
+
+entry(
+ index = 318,
+ label = "C=CC + [CH3] <=> C + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08982744133252162,B_g=-0.08817075765852538,E_g=-0.18676542763750495,L_g=0.10505280412407109,A_g=0.22928941875631986,K_g=0.4109161948209427,S_h=0.027481889795627833,B_h=-0.06500650805751604,E_h=-0.01620764426197203,L_h=0.12320301995068472,A_h=0.27418847850511163,K_h=-0.6206406192148911,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09)"""),
+)
+
+entry(
+ index = 319,
+ label = "C=CC + [CH3] <=> C + [CH]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07850921304645882,B_g=-0.10440039329670088,E_g=-0.17181129181913182,L_g=0.11240525423477121,A_g=0.23670051253689595,K_g=0.5596292111676756,S_h=0.020642571796342487,B_h=-0.07194845247908435,E_h=0.017607761880260885,L_h=0.1310832630902686,A_h=0.3736481426147618,K_h=-0.4049858537047349,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.08900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.08900000000000001)"""),
+)
+
+entry(
+ index = 320,
+ label = "C=CC + [H] <=> [H][H] + C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02435178391599778,B_g=0.1380105465943679,E_g=-0.09378588904914978,L_g=0.07422822514551279,A_g=-0.041343787262560945,K_g=1.2121060126664855,S_h=0.09977487383523351,B_h=0.332055119755228,E_h=0.13968922164456762,L_h=0.1115475905628351,A_h=-0.08155868388000942,K_h=-0.006678047907126423,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.18100000000000002)"""),
+)
+
+entry(
+ index = 321,
+ label = "C=CC + [H] <=> [H][H] + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.015437946094849886,B_g=0.14782603083985887,E_g=-0.09391050684763623,L_g=0.08105288222732915,A_g=-0.04632116874328415,K_g=1.2920080128724987,S_h=0.07521050661593534,B_h=0.37319365417322303,E_h=0.14281932752419768,L_h=0.13961591705722265,A_h=-0.12439788472440767,K_h=0.07825997744948593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.21100000000000002)"""),
+)
+
+entry(
+ index = 322,
+ label = "C=CC + [H] <=> [H][H] + [CH]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02702007089535455,B_g=0.14427075835362801,E_g=-0.09810352924376829,L_g=0.09042120849001584,A_g=-0.038807448540425116,K_g=1.2441694391711735,S_h=0.02853747585339535,B_h=0.37079659416704264,E_h=0.12382610894311695,L_h=0.14579549377040332,A_h=-0.07972606919638525,K_h=0.019433046105150547,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.192)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.192)"""),
+)
+
+entry(
+ index = 323,
+ label = "C=CC + [OH] <=> O + C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.260451198836665,B_g=-1.368325418757343,E_g=0.30743943932478834,L_g=0.020627910878873494,A_g=1.2618211838038416,K_g=0.6256399920718176,S_h=0.49052497667757605,B_h=-2.198184660713502,E_h=0.4866838163006997,L_h=0.039980321937944575,A_h=1.9357908903121956,K_h=-0.40162850360433544,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.425, MAE_h(kcal/mol): 0.349)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.425, MAE_h(kcal/mol): 0.349)"""),
+)
+
+entry(
+ index = 324,
+ label = "C=CC + [OH] <=> O + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5182780934463802,B_g=-1.9834535330038927,E_g=0.7873719031310168,L_g=-0.08207914645015868,A_g=1.860404452686632,K_g=0.9660371738669028,S_h=1.1218094219749561,B_h=-3.7125914611318938,E_h=0.9938269429293796,L_h=-0.003753194872062271,A_h=2.7823415868068038,K_h=-0.24486664356712518,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.431, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.667, MAE_h(kcal/mol): 0.531)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.431, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.667, MAE_h(kcal/mol): 0.531)"""),
+)
+
+entry(
+ index = 325,
+ label = "C=CC + [OH] <=> O + [CH]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1278432003296211,B_g=-1.2321914695990062,E_g=0.25812011295909504,L_g=0.0711787543119622,A_g=0.9987969939513682,K_g=0.6440614348716077,S_h=0.25013724339722826,B_h=-1.8811496509052577,E_h=0.4442697820629023,L_h=0.11581391754631215,A_h=1.5859740690432824,K_h=-0.3823493971326093,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.315)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.315)"""),
+)
+
+entry(
+ index = 326,
+ label = "C=CC + [O]O <=> OO + C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09965025603674708,B_g=-1.6635889661241325,E_g=0.07458008716476863,L_g=0.12371615206209949,A_g=0.652110278562085,K_g=-0.03086123127223078,S_h=0.30109859251944876,B_h=-2.1504193915995224,E_h=0.21882885414219316,L_h=0.10868138119764692,A_h=0.7935074970917902,K_h=-0.9802289419768883,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.397, MAE_h(kcal/mol): 0.314)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.397, MAE_h(kcal/mol): 0.314)"""),
+)
+
+entry(
+ index = 327,
+ label = "C=CC + [O]O <=> OO + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6636264292339792,B_g=-2.9814075242007934,E_g=0.3242994944141306,L_g=0.0583797733615311,A_g=0.6522788791129784,K_g=-0.154115564434057,S_h=1.1711580701755875,B_h=-3.83853607264928,E_h=0.5152359530715641,L_h=0.023626068501282613,A_h=0.6360639043922719,K_h=-1.2560081300273855,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5660000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5660000000000001)"""),
+)
+
+entry(
+ index = 328,
+ label = "C=CC + [O]O <=> OO + [CH]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.049385300494303744,B_g=-1.5593938256719972,E_g=0.09800090282148534,L_g=0.1325933375895749,A_g=0.5857256442624836,K_g=0.1156453169954187,S_h=0.2311000420637405,B_h=-1.9807705851070665,E_h=0.2501079215622902,L_h=0.13401544658406725,A_h=0.7319536350982222,K_h=-0.8136809195291251,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.373, MAE_h(kcal/mol): 0.287)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.373, MAE_h(kcal/mol): 0.287)"""),
+)
+
+entry(
+ index = 329,
+ label = "C=CC + [O][O] <=> [O]O + C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5538014964737509,B_g=0.3016557073832705,E_g=-0.09472418776716535,L_g=-0.06658988714416732,A_g=0.052815955182048166,K_g=1.140142899269932,S_h=0.6098428534989775,B_h=0.595651085388992,E_h=0.2157940442261116,L_h=0.060894120707463445,A_h=-0.3670800515886528,K_h=0.06625268604238047,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.518, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.518, MAE_h(kcal/mol): 0.321)"""),
+)
+
+entry(
+ index = 330,
+ label = "C=CC + [O][O] <=> [O]O + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.48974794805171934,B_g=0.28121838843149394,E_g=-0.11733132250435292,L_g=-0.034746374401513985,A_g=0.09604367033937473,K_g=1.132922397416453,S_h=0.49657260513353574,B_h=0.6104806034088787,E_h=0.19087048452882305,L_h=0.1256587236267411,A_h=-0.29939792609304555,K_h=-0.03620513568967881,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.563, MAE_h(kcal/mol): 0.34600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.563, MAE_h(kcal/mol): 0.34600000000000003)"""),
+)
+
+entry(
+ index = 331,
+ label = "C=CC + [O][O] <=> [O]O + [CH]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5514557496787119,B_g=0.35087240732668085,E_g=-0.05541826803279446,L_g=-0.07196311339655334,A_g=-0.013407409025394322,K_g=1.219890959842521,S_h=0.6063755465175606,B_h=0.6832793891011646,E_h=0.2612795406736631,L_h=0.039137319183477466,A_h=-0.41846656731747417,K_h=0.2245466119551005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.311)"""),
+)
+
+entry(
+ index = 332,
+ label = "C=CC + [O] <=> [OH] + C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7679315265671317,B_g=0.23661254703208198,E_g=0.10925315697893766,L_g=-0.18375260909762683,A_g=0.42672066385251733,K_g=2.5258634966042357,S_h=1.076345916903608,B_h=0.19002015131562144,E_h=0.24142865842064623,L_h=-0.16292677583292192,A_h=0.20885209980454325,K_h=1.731051177857705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.193)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.193)"""),
+)
+
+entry(
+ index = 333,
+ label = "C=CC + [O] <=> [OH] + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8075306646508824,B_g=0.2692404188593264,E_g=0.16605688171255198,L_g=-0.19227060214711192,A_g=0.5988544958559671,K_g=2.1244475763032007,S_h=1.0625133412716128,B_h=0.24815801953891414,E_h=0.3194027479794868,L_h=-0.13766601503384657,A_h=0.48355371042106965,K_h=1.3742850817084886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.244)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.244)"""),
+)
+
+entry(
+ index = 334,
+ label = "C=CC=C + [CH2]C=C <=> C=CC + C=[C]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15904896316237319,B_g=-0.16384308317473398,E_g=-0.22725888168686426,L_g=0.11977236526294031,A_g=0.3513855394380956,K_g=-0.22121858368963906,S_h=-0.04962720563254213,B_h=-0.16888643878406767,E_h=-0.045925323971621336,L_h=0.11725068745827348,A_h=0.44187272205672184,K_h=-1.1992337271287095,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.067)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09, MAE_h(kcal/mol): 0.067)"""),
+)
+
+entry(
+ index = 335,
+ label = "C=CC=C + [CH3] <=> C + C=[C]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10497949953672613,B_g=-0.12796781812810754,E_g=-0.17187726594774227,L_g=0.10482555990330168,A_g=0.30979251657856177,K_g=0.4179900874997319,S_h=0.03376409293109144,B_h=-0.1641216406066449,E_h=-0.015643198939415792,L_h=0.0946288918036169,A_h=0.43303218882291894,K_h=-0.5463024371883607,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.054000000000000006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.054000000000000006)"""),
+)
+
+entry(
+ index = 336,
+ label = "C=CC=C + [CH3] <=> C + [CH]=CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1100155246873253,B_g=-0.10023669273550681,E_g=-0.1766860468775721,L_g=0.11357812763229068,A_g=0.22623261746403475,K_g=0.5182634325289112,S_h=0.03607318743245788,B_h=-0.10926781789640665,E_h=-0.016456879858944916,L_h=0.11134966817700369,A_h=0.3473831089690604,K_h=-0.38124982832243476,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)"""),
+)
+
+entry(
+ index = 337,
+ label = "C=CC=C + [CH]=C=C <=> C=C=C + C=[C]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23527840354240356,B_g=-0.19608244068905015,E_g=-0.1417197587140232,L_g=0.13339968805036953,A_g=0.35549792678814823,K_g=0.10602775513575916,S_h=-0.12952187537982082,B_h=-0.329855982134879,E_h=-0.000718384955980669,L_h=0.19864810124612398,A_h=0.5283648046650475,K_h=-0.9449254527115526,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.106)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.106)"""),
+)
+
+entry(
+ index = 338,
+ label = "C=CC=C + [CH]=C <=> C=C + C=[C]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23652458152726802,B_g=-0.21547150404179374,E_g=-0.20641838750469038,L_g=0.14616934716586263,A_g=0.3805461042839231,K_g=0.02271709161820503,S_h=-0.11875343149884528,B_h=-0.2942226222264909,E_h=-0.058387103820265594,L_h=0.14883763414521942,A_h=0.5590720963038538,K_h=-0.9813285107870628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.07200000000000001)"""),
+)
+
+entry(
+ index = 339,
+ label = "C=CC=C + [CH]=C <=> C=C + [CH]=CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23326985784915152,B_g=-0.20523085318970194,E_g=-0.19574523958726334,L_g=0.1523929066314503,A_g=0.361354963317011,K_g=0.217010900376038,S_h=-0.11609247497822302,B_h=-0.2660589997685549,E_h=-0.050176990037629376,L_h=0.17630486302337825,A_h=0.5292957729243286,K_h=-0.72696159270003,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.084)"""),
+)
+
+entry(
+ index = 340,
+ label = "C=CC=C + [H] <=> [H][H] + C=[C]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0961462967616577,B_g=0.11483163607588959,E_g=-0.10069118117704559,L_g=0.09742179658146011,A_g=0.01763708371519887,K_g=1.0983153017308944,S_h=-0.002939513952533146,B_h=0.26896186142741557,E_h=0.07319463046394876,L_h=0.13440396089699558,A_h=-0.01743183087063297,K_h=-0.1445199939506009,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.147)"""),
+)
+
+entry(
+ index = 341,
+ label = "C=CC=C + [OH] <=> O + C=[C]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08937295289098282,B_g=-1.178078023220952,E_g=0.17365123696149048,L_g=0.07236628862695066,A_g=0.8740472472077048,K_g=0.37429322298339757,S_h=0.30252070151394106,B_h=-1.8484851267843407,E_h=0.3306256803020012,L_h=0.0676967864130763,A_h=1.3186175780787215,K_h=-0.6404621796329699,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.375, MAE_h(kcal/mol): 0.29600000000000004)"""),
+)
+
+entry(
+ index = 342,
+ label = "C=CC=C + [OH] <=> O + [CH]=CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04857895003350912,B_g=-1.153704247928751,E_g=0.19482893224545123,L_g=0.09658612428572748,A_g=0.9927347045779396,K_g=0.5046874229526235,S_h=0.1900934559029664,B_h=-1.7495166034099021,E_h=0.34711188199588405,L_h=0.14314919816725005,A_h=1.5011899833200943,K_h=-0.5355193323899162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.29600000000000004)"""),
+)
+
+entry(
+ index = 343,
+ label = "C=CC=C + [O] <=> [OH] + C=[C]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.651963669387395,B_g=0.1436330084437268,E_g=0.16899639566508515,L_g=-0.1553470815014524,A_g=0.9626505019315654,K_g=2.170145656054052,S_h=0.9800750023434638,B_h=-0.06832720586424301,E_h=0.17318941806121718,L_h=-0.06258745667513216,A_h=1.0248347833763003,K_h=1.450631809428271,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.261, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.25)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.261, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.25)"""),
+)
+
+entry(
+ index = 344,
+ label = "C=CC=C + [O] <=> [OH] + [CH]=CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8368671605063378,B_g=0.43509937818604705,E_g=0.2118722488031559,L_g=-0.2283071372858973,A_g=0.6676215292442799,K_g=3.0328820054344288,S_h=1.1243384302383574,B_h=0.4650369716577312,E_h=0.29964716169001837,L_h=-0.19188208783418356,A_h=0.5307618646712279,K_h=2.3856244905545805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.23800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.23800000000000002)"""),
+)
+
+entry(
+ index = 345,
+ label = "C=CC=O + CC(C)O[O] <=> CC(C)OO + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7548906404784622,B_g=-0.15122003323393082,E_g=-0.6883960492978433,L_g=0.38619055750948555,A_g=-0.11581391754631215,K_g=-1.2918833950740123,S_h=-0.9010526571855902,B_h=0.25616288047698443,E_h=-0.32578757753723336,L_h=0.3820195264895569,A_h=-0.06795335246878369,K_h=-2.3651358583916626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38299999999999995, MAE_h(kcal/mol): 0.307)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38299999999999995, MAE_h(kcal/mol): 0.307)"""),
+)
+
+entry(
+ index = 346,
+ label = "C=CC=O + CCCO[O] <=> CCCOO + C=C[C]=O",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7946583791131063,B_g=-0.1762022366010953,E_g=-0.6930288992180452,L_g=0.39665112212361225,A_g=-0.03023814227979857,K_g=-1.2634045628904929,S_h=-0.9033470907694878,B_h=0.16388706592714097,E_h=-0.3628137246051758,L_h=0.3923774646814007,A_h=0.019630968490981955,K_h=-2.3346558109736257,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.365, MAE_h(kcal/mol): 0.295)"""),
+)
+
+entry(
+ index = 347,
+ label = "C=CC=O + CO[O] <=> COO + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8600827233184887,B_g=-0.2872806778049226,E_g=-0.6432477539520786,L_g=0.4168685273133539,A_g=-0.1111297544149688,K_g=-1.173899661742289,S_h=-0.975354186918448,B_h=-0.005739749189110855,E_h=-0.31864771072983367,L_h=0.3822027879579193,A_h=0.06697840145709565,K_h=-2.270111121816383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.335, MAE_h(kcal/mol): 0.28)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.335, MAE_h(kcal/mol): 0.28)"""),
+)
+
+entry(
+ index = 348,
+ label = "C=CC=O + C[O] <=> CO + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8327034599451438,B_g=-0.10069118117704559,E_g=-0.49005582731856817,L_g=0.35945637450477635,A_g=0.44289898627955143,K_g=-0.5661973021937845,S_h=-0.9599235712823327,B_h=0.12614986436195239,E_h=-0.24168522447635363,L_h=0.34410639391474046,A_h=1.307423967591145,K_h=-1.5771115444332757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.20199999999999999)"""),
+)
+
+entry(
+ index = 349,
+ label = "C=CC=O + [CH3] <=> C + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39033959715321065,B_g=-0.11795441149678515,E_g=-0.3686561002165697,L_g=0.24110611823632838,A_g=-0.0952739721722526,K_g=-0.011692081681522111,S_h=-0.45169553676094737,B_h=0.12447851977048713,E_h=-0.06520443044334745,L_h=0.24993932101139682,A_h=-0.09912979346659781,K_h=-1.145706717449415,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.203)"""),
+)
+
+entry(
+ index = 350,
+ label = "C=CC=O + [CH]=C <=> C=C + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5236953024511731,B_g=-0.1308486884107647,E_g=-0.4274317183497635,L_g=0.2878011403750719,A_g=-0.10440039329670088,K_g=-0.31220423750221116,S_h=-0.5820017712253593,B_h=0.0855391229728411,E_h=-0.1349830671370208,L_h=0.2685586861970182,A_h=0.03678424192970405,K_h=-1.35635477964391,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.138, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.207)"""),
+)
+
+entry(
+ index = 351,
+ label = "C=CC=O + [OH] <=> O + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5906003993209239,B_g=-1.567340042940192,E_g=0.07155993816615602,L_g=0.35489682917191945,A_g=1.201308246950572,K_g=-0.4362575906660975,S_h=-0.9220764128361266,B_h=-2.0246580415504978,E_h=0.5969925593374049,L_h=0.4199986331929839,A_h=2.201754594117202,K_h=-1.7283828908783478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.348)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.348)"""),
+)
+
+entry(
+ index = 352,
+ label = "C=CC=O + [O]O <=> OO + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4054769944399461,B_g=-1.9833582370403442,E_g=-0.2938560992897661,L_g=0.3963432428567634,A_g=0.27860141466327865,K_g=-1.127446544741784,S_h=-0.48993853997881626,B_h=-2.0339017500146985,E_h=0.02833222300882944,L_h=0.38366887970481867,A_h=0.40532305480652175,K_h=-2.2948734114215124,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.413)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.413)"""),
+)
+
+entry(
+ index = 353,
+ label = "C=CC=O + [O][O] <=> [O]O + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18907452213887138,B_g=0.6517364251666257,E_g=-0.26597836472247544,L_g=0.07301869945432085,A_g=-0.585747635638687,K_g=0.7134075744999457,S_h=-0.05531564161051151,B_h=1.4346220875521305,E_h=0.22704629838356388,L_h=0.17868726211208966,A_h=-0.9676205529535542,K_h=-0.5218626877675491,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.41)"""),
+)
+
+entry(
+ index = 354,
+ label = "C=CC=O + [O] <=> [OH] + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.031806860448980845,B_g=0.4613717422904829,E_g=-0.24546041072461938,L_g=0.10856409385789498,A_g=0.01742450041189847,K_g=1.0791094998465132,S_h=-0.061605175204709615,B_h=0.9688813918558875,E_h=0.11865080507656232,L_h=0.1430319108274981,A_h=0.01861936518562142,K_h=0.16178322427034045,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.179)"""),
+)
+
+entry(
+ index = 355,
+ label = "C=CCC + CC(C)O[O] <=> CC(C)OO + C=C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5647312104468852,B_g=1.1608880974885576,E_g=2.4509975215488216,L_g=-0.8563002066114884,A_g=-3.176969502319695,K_g=2.7273338244631407,S_h=-0.274503688230695,B_h=0.9202877809049093,E_h=2.5053602035238485,L_h=-0.8441096537360205,A_h=-3.063816541294005,K_h=1.9246412625770262,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.548, MAE_g(kcal/mol): 1.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5659999999999998, MAE_h(kcal/mol): 1.101)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.548, MAE_g(kcal/mol): 1.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5659999999999998, MAE_h(kcal/mol): 1.101)"""),
+)
+
+entry(
+ index = 356,
+ label = "C=CCC + CO[O] <=> COO + C=C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16137271858120864,B_g=-0.20252591391667268,E_g=-0.11924457223405656,L_g=0.09987016979878198,A_g=0.6614272916136302,K_g=-0.030509369252974938,S_h=0.1119727571694359,B_h=-0.521818705015142,E_h=-0.0870345365546784,L_h=0.09847005218049312,A_h=0.8596722176293567,K_h=-0.9083904463788215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.203)"""),
+)
+
+entry(
+ index = 357,
+ label = "C=CCC + CO[O] <=> COO + [CH2]CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2519405362459144,B_g=-0.08943892701959329,E_g=-0.18075445147521774,L_g=0.11375405864191857,A_g=0.3872241521910495,K_g=0.3041773851879373,S_h=0.0014074480770233514,B_h=-0.3049324224375905,E_h=-0.06268275263868062,L_h=0.1039532353138966,A_h=0.4576845215470311,K_h=-0.44298695178436537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.267)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.267)"""),
+)
+
+entry(
+ index = 358,
+ label = "C=CCC + C[O] <=> CO + C=C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0015393963342442906,B_g=-0.2695556285849098,E_g=0.06889898164553375,L_g=0.006047628455959714,A_g=1.0518915065653274,K_g=0.5950793096077013,S_h=0.14638193046916306,B_h=-0.5124503787524554,E_h=0.16780153089136218,L_h=0.04283920084439826,A_h=1.7845122134083886,K_h=-0.28154092861581176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.153)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.153)"""),
+)
+
+entry(
+ index = 359,
+ label = "C=CCC + C[O] <=> CO + [CH2]CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08600827233184886,B_g=-0.1759749923803259,E_g=-0.05898820143649432,L_g=0.0663992952170704,A_g=0.7748588100712309,K_g=0.33636542949111203,S_h=0.00974217965814601,B_h=-0.32512050579239415,E_h=0.028962642459996156,L_h=0.12354755151120607,A_h=1.2834606979880754,K_h=-0.64563015304079,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.121)"""),
+)
+
+entry(
+ index = 360,
+ label = "C=CCC + [CH2]C=C <=> C=CC + C=C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03379341476602943,B_g=-0.04411470066420067,E_g=-0.2752367341041447,L_g=0.06503582989245403,A_g=0.4813179205070482,K_g=-0.014609604257851768,S_h=0.1282463755600184,B_h=-0.0392765978994329,E_h=-0.11549870782072875,L_h=0.14509176973189164,A_h=0.3257289338673574,K_h=-1.1754390580765333,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.11900000000000001)"""),
+)
+
+entry(
+ index = 361,
+ label = "C=CCC + [CH3] <=> C + C=C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.019044531792222225,B_g=-0.10606440742943163,E_g=-0.18893524342291595,L_g=0.08937295289098282,A_g=0.3197399490812737,K_g=0.46174559568594226,S_h=0.11367342359583912,B_h=-0.10641626944868746,E_h=-0.02995958484788769,L_h=0.12005092269485118,A_h=0.3280087065337859,K_h=-0.5521594737172235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.085)"""),
+)
+
+entry(
+ index = 362,
+ label = "C=CCC + [CH3] <=> C + [CH2]CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0009676205529535541,B_g=-0.11964041700571937,E_g=-0.1954960039902904,L_g=0.09515668483250064,A_g=0.37069396774475966,K_g=0.5228522996967061,S_h=0.1061083901818386,B_h=-0.10446636742531136,E_h=-0.02202802849716235,L_h=0.1447472381713703,A_h=0.3749163119758297,K_h=-0.511101574345308,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.10099999999999999)"""),
+)
+
+entry(
+ index = 363,
+ label = "C=CCC + [H] <=> [H][H] + C=C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08565641031259302,B_g=0.12210345114051023,E_g=-0.1030662498070225,L_g=0.06628933833605295,A_g=0.012183222416733386,K_g=1.3156340813737812,S_h=0.16484002556262553,B_h=0.3063691923495518,E_h=0.15025974313971177,L_h=0.11356346671482168,A_h=-0.0872324589405098,K_h=0.1447545686301048,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.188)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.188)"""),
+)
+
+entry(
+ index = 364,
+ label = "C=CCC + [H] <=> [H][H] + [CH2]CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0460059590177008,B_g=0.10736922908417204,E_g=-0.10050058924994869,L_g=0.07397898954853992,A_g=0.01933041968286759,K_g=1.31157300723487,S_h=0.144314741106035,B_h=0.26229114397902364,E_h=0.11819631663502356,L_h=0.1386922792566761,A_h=-0.11445778268043026,K_h=0.14062752036258322,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.325, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.325, MAE_h(kcal/mol): 0.2)"""),
+)
+
+entry(
+ index = 365,
+ label = "C=CCC + [OH] <=> O + C=C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6331976950270837,B_g=-2.2583384050887814,E_g=0.5357465766106856,L_g=-0.02766515126399025,A_g=2.1291097480583403,K_g=0.7597727259956368,S_h=1.3196365118428164,B_h=-4.186534940152038,E_h=0.7481539489014598,L_h=0.042575304329956376,A_h=3.0884908653943204,K_h=-0.45847621109035674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.445, MAE_g(kcal/mol): 0.322, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.706, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.445, MAE_g(kcal/mol): 0.322, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.706, MAE_h(kcal/mol): 0.55)"""),
+)
+
+entry(
+ index = 366,
+ label = "C=CCC + [OH] <=> O + C=[C]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33099953369746044,B_g=-1.5798971187523845,E_g=0.27231188106908055,L_g=0.025524657313517236,A_g=1.1668330995222345,K_g=0.5410758201106647,S_h=0.7235895816821616,B_h=-2.6455112440686896,E_h=0.44913720666260804,L_h=0.017094629768846122,A_h=1.7797180933960282,K_h=-0.48766609777112235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.376)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.376)"""),
+)
+
+entry(
+ index = 367,
+ label = "C=CCC + [OH] <=> O + [CH2]CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.37419792701984905,B_g=-2.7688168904416575,E_g=0.8979078903884913,L_g=-0.02367005125368959,A_g=1.2895816310313801,K_g=0.9206029906304928,S_h=1.1111582654337326,B_h=-5.849852679302995,E_h=0.8912518338575685,L_h=0.19954974767046701,A_h=2.60043625331027,K_h=-0.6883007533342949,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7709999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7709999999999999)"""),
+)
+
+entry(
+ index = 368,
+ label = "C=CCC + [OH] <=> O + [CH]=CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11801305516666113,B_g=-1.2011176550234748,E_g=0.2659563733462719,L_g=0.06608408549148705,A_g=1.0438353324161156,K_g=0.6294591610724904,S_h=0.24465406026382475,B_h=-1.8576848524961338,E_h=0.4614597077952969,L_h=0.10742787275404801,A_h=1.6629658771317002,K_h=-0.3700708787523274,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.324)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.324)"""),
+)
+
+entry(
+ index = 369,
+ label = "C=CCC + [O]O <=> OO + [CH2]CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17205319695737023,B_g=-4.156340780624647,E_g=2.4517232369635367,L_g=-0.3365340300420054,A_g=-1.472828438476327,K_g=1.1009689277927823,S_h=0.8702060868308286,B_h=-7.499227885940939,E_h=2.48808231228664,L_h=-0.14204229889834105,A_h=-0.7934488534219144,K_h=-0.7270129059111715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.25, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.71, MAE_h(kcal/mol): 1.3119999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.25, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.71, MAE_h(kcal/mol): 1.3119999999999998)"""),
+)
+
+entry(
+ index = 370,
+ label = "C=CCC + [O][O] <=> [O]O + C=C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5489633937089831,B_g=0.2523583723937807,E_g=-0.11077789239571295,L_g=-0.050653469855371655,A_g=0.1942571564641605,K_g=1.1317495240189335,S_h=0.5789449699330742,B_h=0.5410684896519302,E_h=0.19143492985137928,L_h=0.10511877825268157,A_h=-0.21665903835678216,K_h=-0.009859466997897956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.511, MAE_h(kcal/mol): 0.316)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.511, MAE_h(kcal/mol): 0.316)"""),
+)
+
+entry(
+ index = 371,
+ label = "C=CCC + [O] <=> [OH] + C=C[CH]C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8183944044954065,B_g=0.21039882659752204,E_g=0.1579420638934642,L_g=-0.19565727408244932,A_g=0.733602988313484,K_g=2.1383461260638064,S_h=1.1025229850444955,B_h=0.11052132634000558,E_h=0.27115366858903006,L_h=-0.14746683836186855,A_h=0.7394013811724709,K_h=1.4256789278960447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.252)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.252)"""),
+)
+
+entry(
+ index = 372,
+ label = "C=CCO + [CH3] <=> C + C=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13201423134954968,B_g=0.0785458653401313,E_g=-0.28566797688333334,L_g=0.11826229076363401,A_g=0.17933234248072535,K_g=0.336321446738705,S_h=-0.005431869922261997,B_h=0.17344598411692458,E_h=-0.11528612451742837,L_h=0.08452018920874606,A_h=0.2328520217012852,K_h=-0.5731612379915564,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.091, MAE_h(kcal/mol): 0.071)"""),
+)
+
+entry(
+ index = 373,
+ label = "C=CCO + [H] <=> [H][H] + C=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17733112724620778,B_g=0.6049094547706613,E_g=-0.27511211630565824,L_g=0.12031481920929306,A_g=-0.3356763663700693,K_g=1.0346575980805257,S_h=-0.18779902231906898,B_h=1.0889249840920041,E_h=-0.026448295114063814,L_h=0.13727017026218374,A_h=-0.6500650805751604,K_h=-0.14075946861980412,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)"""),
+)
+
+entry(
+ index = 374,
+ label = "C=CCO + [OH] <=> O + C=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09075107913306818,B_g=-1.7146749330448392,E_g=0.3761038462908182,L_g=0.17777828522901207,A_g=1.2916194985595704,K_g=0.20183685079563002,S_h=0.3242481812029891,B_h=-4.014459751818464,E_h=0.4838029460180425,L_h=0.3526537087991635,A_h=2.2805423645955716,K_h=-1.4309641886436166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.627, MAE_h(kcal/mol): 0.47200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.627, MAE_h(kcal/mol): 0.47200000000000003)"""),
+)
+
+entry(
+ index = 375,
+ label = "C=CCO + [O][O] <=> [O]O + C=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1829022758844252,B_g=1.322964540108278,E_g=-0.27829353539642976,L_g=-0.016332262060458475,A_g=-0.5120398730633237,K_g=1.0634369790721594,S_h=0.07744629652995681,B_h=2.100147105598344,E_h=0.09890254924582843,L_h=0.06334249392478532,A_h=-1.249931179736488,K_h=0.11791042874437817,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.39799999999999996)"""),
+)
+
+entry(
+ index = 376,
+ label = "C=CO + CO[O] <=> COO + C=C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5820824062714388,B_g=-3.0351177953484503,E_g=0.012982242418793517,L_g=0.4304738587245796,A_g=0.9185138098911613,K_g=-1.2521816305679785,S_h=-0.09124955032701394,B_h=-5.949862127817732,E_h=-0.006656056530922933,L_h=0.5889363851881931,A_h=2.1129094342551027,K_h=-3.163525441000628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.843, MAE_h(kcal/mol): 0.6509999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.843, MAE_h(kcal/mol): 0.6509999999999999)"""),
+)
+
+entry(
+ index = 377,
+ label = "C=CO + [CH3] <=> C + C=C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5126336402208177,B_g=-2.94105334886739,E_g=0.18041725037343084,L_g=0.36642764076128265,A_g=0.5901972240905266,K_g=-0.5199421075791109,S_h=0.011809369021274057,B_h=-5.855665733079451,E_h=0.17997742284936105,L_h=0.5144809158219109,A_h=1.7568177403094603,K_h=-2.4097050474974018,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.643)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.643)"""),
+)
+
+entry(
+ index = 378,
+ label = "C=CO + [H] <=> [H][H] + C=C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6121886002940163,B_g=-2.727986235290511,E_g=0.1436549998199303,L_g=0.42587766109805025,A_g=0.29613587195619456,K_g=-0.022805057123018994,S_h=-0.20433653722409334,B_h=-5.357399791978246,E_h=0.22860768609401164,L_h=0.5999100819137345,A_h=1.3539137368853227,K_h=-2.1616496543807706,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.748, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.748, MAE_h(kcal/mol): 0.565)"""),
+)
+
+entry(
+ index = 379,
+ label = "C=CO + [H] <=> [H][H] + [CH]=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16961215419878287,B_g=0.42449953485596487,E_g=-0.18480086469665985,L_g=0.11624641461164743,A_g=-0.0790223451578736,K_g=1.1119939377294652,S_h=-0.12569537592041358,B_h=0.6947442265619174,E_h=0.03175554723783937,L_h=0.12463978986264605,A_h=0.010577851953878626,K_h=-0.05522034564696305,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.153)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.153)"""),
+)
+
+entry(
+ index = 380,
+ label = "C=CO + [OH] <=> O + C=C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29002959983035886,B_g=-4.681326243813092,E_g=0.9498515209811343,L_g=0.329811999382472,A_g=2.6429162616766777,K_g=-0.9562730028325535,S_h=0.08585433269842443,B_h=-8.632208927027266,E_h=1.1581904886742629,L_h=0.5639761731972321,A_h=4.766704096693774,K_h=-2.9412805930881594,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.328, MAE_h(kcal/mol): 1.028)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.328, MAE_h(kcal/mol): 1.028)"""),
+)
+
+entry(
+ index = 381,
+ label = "C=CO + [O][O] <=> [O]O + C=C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2239528447976063,B_g=-2.6554586765714014,E_g=0.022585143360984092,L_g=0.3618021212998153,A_g=0.5852858167384137,K_g=-0.2902715049685972,S_h=0.14770141304137244,B_h=-5.187076583282217,E_h=0.14637460001042854,L_h=0.6338574363131884,A_h=1.3557976647800885,K_h=-2.290350518382328,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.569)"""),
+)
+
+entry(
+ index = 382,
+ label = "C=CO + [O] <=> [OH] + C=C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10277303145764263,B_g=-2.471684076097571,E_g=0.2510462202803058,L_g=0.2230731897494667,A_g=0.8989121632351172,K_g=0.6668811529120957,S_h=0.6205013404989356,B_h=-5.10364863242491,E_h=0.32844120359912116,L_h=0.43943900975686895,A_h=1.6509365943483911,K_h=-0.9877060098860748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.612)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.612)"""),
+)
+
+entry(
+ index = 383,
+ label = "C=O + CC(=O)CO[O] <=> CC(=O)COO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41044704546193483,B_g=0.08611089875413182,E_g=-0.2712489645525785,L_g=0.21294982623712685,A_g=-0.03644704082791721,K_g=-0.007652998918814474,S_h=-0.4098239564695026,B_h=0.29244132075400825,E_h=-0.14531168349392654,L_h=0.20347154309342272,A_h=0.45392399621623436,K_h=-0.9802509333530918,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.14800000000000002)"""),
+)
+
+entry(
+ index = 384,
+ label = "C=O + CC(=O)O[O] <=> CC(=O)OO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11919325902291507,B_g=-0.10045660649754172,E_g=-0.33668796967542985,L_g=0.10968565404427294,A_g=0.6562739791232792,K_g=0.09871195731873152,S_h=0.2996691530662219,B_h=0.0917920042733667,E_h=-0.17080701897250578,L_h=0.033529518251587544,A_h=0.7099695893534669,K_h=-0.5366922057874357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.11800000000000001)"""),
+)
+
+entry(
+ index = 385,
+ label = "C=O + C[O] <=> CO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7038999695213036,B_g=0.1475694647841515,E_g=-0.345235284559853,L_g=0.291920858183859,A_g=0.7187001657062523,K_g=-0.12693422344654348,S_h=-0.7710103192356202,B_h=0.4656820520263669,E_h=-0.22477385617586992,L_h=0.2756472397932765,A_h=1.5836283222482435,K_h=-1.0112367824238089,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14300000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14300000000000002)"""),
+)
+
+entry(
+ index = 386,
+ label = "C=O + [CH3] <=> C + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46156233421757986,B_g=-0.08103822130986016,E_g=-0.28313896861993204,L_g=0.2311440248161475,A_g=-0.024564367219298184,K_g=0.15915892004339063,S_h=-0.45014147950923405,B_h=0.09025260793912242,E_h=-0.086821953251378,L_h=0.21568408734509412,A_h=0.2324341855534189,K_h=-0.896280528549433,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.134)"""),
+)
+
+entry(
+ index = 387,
+ label = "C=O + [OH] <=> O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.023728694923565562,B_g=-1.4010192647131978,E_g=0.3374943201362245,L_g=0.16883512557292618,A_g=2.202538953201793,K_g=0.18708063736308828,S_h=-0.027327950162203407,B_h=-1.7979122919750483,E_h=0.7131729998204418,L_h=0.17785892027509156,A_h=3.1705626813857446,K_h=-0.7663994606916219,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.349)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.349)"""),
+)
+
+entry(
+ index = 388,
+ label = "C=O + [O]OC=O <=> O=COO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3403825208776161,B_g=-0.13721152659230776,E_g=-0.31663916503658157,L_g=0.08743038132634122,A_g=0.5716511634922501,K_g=0.44451168720114065,S_h=0.45780913934551754,B_h=0.2039113706174925,E_h=-0.08150737066886794,L_h=0.04721548470889275,A_h=0.46499298890532426,K_h=-0.23722830556577965,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.127)"""),
+)
+
+entry(
+ index = 389,
+ label = "C=O + [O]O <=> OO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17844535697385128,B_g=-1.7980295793148005,E_g=-0.13294519960883072,L_g=0.2963631161769639,A_g=0.6460040064362493,K_g=-0.6184488120532765,S_h=-0.1361192882408678,B_h=-1.817697200099455,E_h=0.06974931485873535,L_h=0.2621811870980062,A_h=0.903984840679389,K_h=-1.624700882537628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.306)"""),
+)
+
+entry(
+ index = 390,
+ label = "C=O + [O][O] <=> [O]O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.23157652188148276,B_g=0.8797356831856741,E_g=-0.2152809121146968,L_g=0.02528275217527885,A_g=-0.35200129797179325,K_g=0.9630610076206971,S_h=0.092195179503764,B_h=1.6722975511007143,E_h=0.16396770097322044,L_h=0.09868263548379354,A_h=-0.5986932257638081,K_h=-0.0785312044226623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.545, MAE_h(kcal/mol): 0.324)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.545, MAE_h(kcal/mol): 0.324)"""),
+)
+
+entry(
+ index = 391,
+ label = "C=[C]C + [CH]=O <=> C=CC + [C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4880179597903781,B_g=-0.3722700163726764,E_g=-0.15725300077242152,L_g=0.215904001107129,A_g=0.3020662130724023,K_g=-0.012762328656758618,S_h=-0.3963065905630909,B_h=-0.4821902450964533,E_h=-0.03990701735059961,L_h=0.20411662346205842,A_h=0.7203568493802486,K_h=-1.1123384692899865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.098)"""),
+)
+
+entry(
+ index = 392,
+ label = "C=[C]C=C + OO <=> C=CC=C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4858408135462326,B_g=-1.8530300111997287,E_g=-0.09513469345629717,L_g=0.2962238374610085,A_g=0.27509745538818925,K_g=-0.47584939829111367,S_h=0.15723833985495253,B_h=-4.6193472152129225,E_h=-0.14546562312735098,L_h=0.4172130588738753,A_h=1.2660361975761774,K_h=-2.368119355096603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.494)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.494)"""),
+)
+
+entry(
+ index = 393,
+ label = "C=[C]C=C + [CH]=O <=> C=CC=C + [C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5174717429855855,B_g=-0.4453033767444663,E_g=-0.16067632500143145,L_g=0.21470180587467155,A_g=0.3511802865935297,K_g=-0.11788110690944016,S_h=-0.40829922105272737,B_h=-0.6398170992643342,E_h=-0.05934006345575015,L_h=0.19143492985137928,A_h=0.7592376025080185,K_h=-1.1927682625248834,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.113)"""),
+)
+
+entry(
+ index = 394,
+ label = "C=[C]C=C + [O]O <=> C=CC=C + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11043336083519162,B_g=-4.782061407742544,E_g=0.5314729191684741,L_g=0.29905339453252416,A_g=1.0794540314070347,K_g=-0.591252810148294,S_h=0.7698374458381008,B_h=-8.239501591702812,E_h=0.5493372471044423,L_h=0.49982732881165215,A_h=1.9483992793355296,K_h=-2.725420574733437,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6759999999999999, MAE_g(kcal/mol): 0.539, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.239, MAE_h(kcal/mol): 0.985)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6759999999999999, MAE_g(kcal/mol): 0.539, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.239, MAE_h(kcal/mol): 0.985)"""),
+)
+
+entry(
+ index = 395,
+ label = "C=[C]CO + OO <=> C=CCO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.51558781509082,B_g=-4.741883163418768,E_g=0.1933115272874104,L_g=0.5449609632399478,A_g=0.37745265069796563,K_g=-1.4413147963767259,S_h=0.35391454770149694,B_h=-9.921753905764975,E_h=0.1577514719663673,L_h=0.8513081642132962,A_h=1.862039144984425,K_h=-4.210505540213842,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.39799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.35, MAE_h(kcal/mol): 1.058)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.39799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.35, MAE_h(kcal/mol): 1.058)"""),
+)
+
+entry(
+ index = 396,
+ label = "CC(=O)O[O] + [O]O <=> CC(=O)OO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6526527325084377,B_g=-5.181080268037399,E_g=0.14180039376010267,L_g=0.5941336804309513,A_g=1.0083192598474795,K_g=-2.0010612948841535,S_h=-0.06442007135875631,B_h=-8.564805358963572,E_h=0.11527146359995938,L_h=0.6897961669161321,A_h=2.3551884258889504,K_h=-3.985460457064796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.618, MAE_g(kcal/mol): 0.49700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2590000000000001, MAE_h(kcal/mol): 1.0270000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.618, MAE_g(kcal/mol): 0.49700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2590000000000001, MAE_h(kcal/mol): 1.0270000000000001)"""),
+)
+
+entry(
+ index = 397,
+ label = "CC(C)(C)O + CO[O] <=> COO + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.996018750090994,B_g=-1.7242705035282953,E_g=-0.4608952624727406,L_g=0.5563891484070281,A_g=-0.4816771129850385,K_g=-1.81012483622672,S_h=-0.8212899356955325,B_h=-3.5721472022376726,E_h=-0.3426769544615136,L_h=0.7209799383726807,A_h=-0.36780576700336803,K_h=-3.6434139220544495,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5329999999999999, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5329999999999999, MAE_h(kcal/mol): 0.41700000000000004)"""),
+)
+
+entry(
+ index = 398,
+ label = "CC(C)(C)O + CO[O] <=> COO + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6309179223606551,B_g=-1.7931988070087672,E_g=-0.21119784659958216,L_g=0.3669334424139629,A_g=0.1551564895743555,K_g=-0.9858074210738402,S_h=-0.21210682348265975,B_h=-4.000260653249745,E_h=-0.2699368124391036,L_h=0.5548497520727839,A_h=0.7069787621897922,K_h=-2.649667614171149,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.409)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.409)"""),
+)
+
+entry(
+ index = 399,
+ label = "CC(C)(C)O + C[CH2] <=> CC + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21863093175636175,B_g=-1.7365050391561703,E_g=0.006905292127895818,L_g=0.24046103786769274,A_g=-0.23530772537734157,K_g=-0.3216092160585703,S_h=0.14665315744233942,B_h=-3.837531799802654,E_h=0.19673485151642034,L_h=0.3999791503890737,A_h=-0.09414508152714011,K_h=-1.9477102162144868,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.405)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.405)"""),
+)
+
+entry(
+ index = 400,
+ label = "CC(C)(C)O + C[CH2] <=> CC + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25707185736006205,B_g=0.052618032796216754,E_g=-0.3348187026981332,L_g=0.19617773665259858,A_g=-0.7321222356491156,K_g=-0.21648310734715423,S_h=-0.2638525316894714,B_h=0.32254018431785136,E_h=0.020884476934580874,L_h=0.1705577833755329,A_h=-1.3005846495918598,K_h=-1.189161676827511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.212)"""),
+)
+
+entry(
+ index = 401,
+ label = "CC(C)(C)O + C[O] <=> CO + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9582668876083364,B_g=-1.870762390878476,E_g=-0.39309584963738137,L_g=0.5452908338830003,A_g=-0.8275428169960583,K_g=-1.4221749686209553,S_h=-0.7025291737379528,B_h=-3.846841482395465,E_h=-0.27052324913786335,L_h=0.6738744105448053,A_h=-0.9249792744949873,K_h=-3.2807687980001665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.57, MAE_h(kcal/mol): 0.444)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.57, MAE_h(kcal/mol): 0.444)"""),
+)
+
+entry(
+ index = 402,
+ label = "CC(C)(C)O + C[O] <=> CO + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.669380839340559,B_g=-1.8037400066689733,E_g=-0.19065790122552265,L_g=0.39797060469582163,A_g=0.18634759148963861,K_g=-0.8500326643934937,S_h=-0.3386012194051335,B_h=-3.935393423908184,E_h=-0.1969181129847828,L_h=0.5747006343258007,A_h=1.1027062465128576,K_h=-2.525350364492821,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.382)"""),
+)
+
+entry(
+ index = 403,
+ label = "CC(C)(C)O + [CH2]O <=> CO + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4029699775527483,B_g=-1.2891418035073103,E_g=0.11958910379457789,L_g=0.25274688670670903,A_g=0.16796280098352112,K_g=-0.32951145057435766,S_h=-0.1221620948103862,B_h=-3.197890631547948,E_h=0.3831264257584659,L_h=0.41731568529615815,A_h=0.6147176085574176,K_h=-1.9761597265630684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.39399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.39399999999999996)"""),
+)
+
+entry(
+ index = 404,
+ label = "CC(C)(C)O + [CH2]O <=> CO + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.568594362199965,B_g=-2.9862309660480926,E_g=0.029409800442800445,L_g=0.44930580721350144,A_g=-0.05289659022812763,K_g=-1.1382369799989631,S_h=-0.07762222753958474,B_h=-5.651725040627019,E_h=0.0016420227565272431,L_h=0.6155752722293538,A_h=0.5177942831699034,K_h=-3.100615444141177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.804, MAE_h(kcal/mol): 0.638)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.349, MAE_g(kcal/mol): 0.273, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.804, MAE_h(kcal/mol): 0.638)"""),
+)
+
+entry(
+ index = 405,
+ label = "CC(C)(C)O + [CH3] <=> C + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30790125822506165,B_g=-1.730464741158945,E_g=-0.06092344254240143,L_g=0.27547130878364856,A_g=0.09031125160899839,K_g=-0.08196918956914123,S_h=0.15056029194782614,B_h=-3.9995276073762946,E_h=-0.08370650828921694,L_h=0.45258985272655594,A_h=0.5434288973644381,K_h=-1.749150080473177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.523, MAE_h(kcal/mol): 0.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.523, MAE_h(kcal/mol): 0.389)"""),
+)
+
+entry(
+ index = 406,
+ label = "CC(C)(C)O + [CH3] <=> C + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14380893945335474,B_g=-1.4004694803081106,E_g=-0.17779294614648108,L_g=0.24031442869300276,A_g=0.37679290941186094,K_g=0.02640431236165683,S_h=0.2904181141432872,B_h=-3.1621326538410734,E_h=-0.12388475261299292,L_h=0.39665112212361225,A_h=0.8254096535043196,K_h=-1.506783123334515,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.325)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.325)"""),
+)
+
+entry(
+ index = 407,
+ label = "CC(C)(C)O + [CH]=O <=> C=O + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38310443438226244,B_g=-1.5019156987348095,E_g=-0.20611783869657604,L_g=0.360350690470385,A_g=0.3181199177009499,K_g=-0.42952822954782954,S_h=-0.20188816400677145,B_h=-3.3059562542118974,E_h=0.011714073057725602,L_h=0.5779260361689791,A_h=0.516328191423004,K_h=-1.9680155869090425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5489999999999999, MAE_h(kcal/mol): 0.43200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5489999999999999, MAE_h(kcal/mol): 0.43200000000000005)"""),
+)
+
+entry(
+ index = 408,
+ label = "CC(C)(C)O + [CH]=O <=> C=O + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1882021975494663,B_g=-1.8104986896221793,E_g=-0.06194237630649646,L_g=0.2604145465429925,A_g=0.8952909166202759,K_g=0.13615594053454028,S_h=0.23139326041312036,B_h=-4.107175393892378,E_h=-0.10324951127538493,L_h=0.5126556315970213,A_h=1.8529053934012423,K_h=-1.505097117825581,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.38799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.38799999999999996)"""),
+)
+
+entry(
+ index = 409,
+ label = "CC(C)(C)O + [H] <=> [H][H] + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.487160296118442,B_g=-1.5885030773066837,E_g=-0.15253218534740573,L_g=0.3835369314475978,A_g=-0.6602544182161107,K_g=0.027855743191087162,S_h=-0.22221552607753062,B_h=-3.507360607942192,E_h=-0.01679408096073176,L_h=0.5851978512335999,A_h=-0.9093360755555714,K_h=-1.9774425568416054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.452)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.452)"""),
+)
+
+entry(
+ index = 410,
+ label = "CC(C)(C)O + [H] <=> [H][H] + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0727034897287375,B_g=-0.7957872697582188,E_g=-0.3010032965559003,L_g=0.2027238363025041,A_g=-0.15069224020504704,K_g=0.694648930598369,S_h=0.4464102760133753,B_h=-1.3657157754478622,E_h=-0.1018127413634236,L_h=0.271270955928782,A_h=-0.518893851980078,K_h=-0.7487916988113609,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.26899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.26899999999999996)"""),
+)
+
+entry(
+ index = 411,
+ label = "CC(C)(C)O + [OH] <=> O + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6776935795454782,B_g=-2.926927554886015,E_g=-0.02046664078671457,L_g=0.5134473211403469,A_g=-0.5647825236580267,K_g=-1.055871945658159,S_h=-0.4445849917884856,B_h=-5.453707358832062,E_h=0.2042852240129519,L_h=0.6804718234058523,A_h=-0.6727895026520999,K_h=-3.056793961826357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.613)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.613)"""),
+)
+
+entry(
+ index = 412,
+ label = "CC(C)(C)O + [OH] <=> O + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02747455933689334,B_g=-2.020655611081463,E_g=0.6536643358137983,L_g=0.11599717901467456,A_g=0.2813943194411218,K_g=0.5712406578031183,S_h=0.567208905499145,B_h=-4.485778926611659,E_h=0.779051832467363,L_h=0.29258059946996373,A_h=0.6368555939355974,K_h=-1.0666990332090105,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5539999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5539999999999999)"""),
+)
+
+entry(
+ index = 413,
+ label = "CC(C)(C)O + [O]O <=> OO + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8144506176962473,B_g=-2.1867051623352807,E_g=-0.2773259148434762,L_g=0.5259530837413982,A_g=-0.38161635125915966,K_g=-1.500053762216247,S_h=-0.578453829197863,B_h=-4.26266908456852,E_h=-0.1601118796788752,L_h=0.6958071430784194,A_h=-0.36876605709758714,K_h=-3.349293926250241,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.507)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.507)"""),
+)
+
+entry(
+ index = 414,
+ label = "CC(C)(C)O + [O]O <=> OO + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6667125523612023,B_g=-2.4303036365413377,E_g=0.11188479166462194,L_g=0.3691619018692499,A_g=0.5595412456628617,K_g=-0.7110178449524999,S_h=-0.26034857241438203,B_h=-4.879497865241473,E_h=0.04520693901564067,L_h=0.5883939312418404,A_h=1.3096011138352905,K_h=-2.4847029708100368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.555)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.555)"""),
+)
+
+entry(
+ index = 415,
+ label = "CC(C)(C)O + [O][O] <=> [O]O + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29959584847887694,B_g=-1.4059453329827796,E_g=-0.2934016108482273,L_g=0.36310694295455564,A_g=-0.627949086573184,K_g=-0.5423733113066705,S_h=-0.13922740274429435,B_h=-3.0870247736474212,E_h=-0.09436499528917501,L_h=0.6371781341199154,A_h=-1.002762772126731,K_h=-2.4750560871154392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.49200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.49200000000000005)"""),
+)
+
+entry(
+ index = 416,
+ label = "CC(C)(C)O + [O][O] <=> [O]O + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7319756264744257,B_g=-0.4990209783508575,E_g=-0.45489161676918793,L_g=0.07463140037591011,A_g=-0.3476763273184403,K_g=0.48759279318377735,S_h=1.262033767107142,B_h=-0.8813044013548564,E_h=-0.13120788088875504,L_h=0.17484610173521342,A_h=-1.259424123797661,K_h=-0.7272181587557374,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.39899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.39899999999999997)"""),
+)
+
+entry(
+ index = 417,
+ label = "CC(C)(C)O + [O] <=> [OH] + CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2725757775835224,B_g=-1.3358588170222574,E_g=-0.11706009553117656,L_g=0.3454991810742948,A_g=-1.1505448202141828,K_g=4.184467750788911,S_h=-0.12019753186954112,B_h=-2.9175152458709213,E_h=0.1697587633734728,L_h=0.5495131781140703,A_h=-1.8093111553071908,K_h=2.2875942658981576,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.501)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.501)"""),
+)
+
+entry(
+ index = 418,
+ label = "CC(C)(C)O + [O] <=> [OH] + [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21199686660164233,B_g=-1.4441443534482414,E_g=-0.15896832811629374,L_g=0.20133837960168424,A_g=0.04081599423367719,K_g=0.6088898938634929,S_h=0.6790936971637671,B_h=-3.397535675181963,E_h=-0.13542289466109061,L_h=0.42250565008018176,A_h=-0.042538652036283896,K_h=-0.9186530886071167,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.39899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.243, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.39899999999999997)"""),
+)
+
+entry(
+ index = 419,
+ label = "CC(C)(C)O[O] + C=C(C)C <=> CC(C)(C)OO + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32207836541757806,B_g=0.15616809287971603,E_g=0.2567199953408062,L_g=-0.03425523366630272,A_g=0.0981108597025028,K_g=-0.08276087911246686,S_h=-0.16246495693264865,B_h=0.10599110284208665,E_h=0.3521332462290142,L_h=0.005123990655413139,A_h=0.18543128414782656,K_h=-1.0382275314842255,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.249)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.249)"""),
+)
+
+entry(
+ index = 420,
+ label = "CC(C)(C)O[O] + C=CC=O <=> CC(C)(C)OO + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7299450894049702,B_g=-0.10625499935652853,E_g=-0.7021259985075555,L_g=0.37268052206180824,A_g=-0.03978973001084766,K_g=-1.3480347089802565,S_h=-0.8441682974058964,B_h=0.28664292789502144,E_h=-0.38363222741114616,L_h=0.36886868351987,A_h=-0.014763543891276197,K_h=-2.4012823504114653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.289)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.289)"""),
+)
+
+entry(
+ index = 421,
+ label = "CC(C)(C)O[O] + C=CC <=> CC(C)(C)OO + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0027562524841707303,B_g=-0.01611967875715807,E_g=0.07518851523973186,L_g=-0.026440964655329316,A_g=0.32650596249321406,K_g=0.0878775393091455,S_h=0.17892183679159357,B_h=-0.09594104391709178,E_h=0.15174049580408008,L_h=0.02606711125986999,A_h=0.3641112158011817,K_h=-0.804334584642642,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.135)"""),
+)
+
+entry(
+ index = 422,
+ label = "CC(C)(C)O[O] + C=O <=> CC(C)(C)OO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4732837377340399,B_g=0.09034790390267086,E_g=-0.5034632363439625,L_g=0.2561482195595155,A_g=0.21229741540975666,K_g=-0.5685137271538855,S_h=-0.4461537099576679,B_h=0.38725347402598753,E_h=-0.35909718202678603,L_h=0.2321776194977115,A_h=0.4251299543071316,K_h=-1.43346387507208,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.141)"""),
+)
+
+entry(
+ index = 423,
+ label = "CC(C)(C)O[O] + CC=CC <=> CC(C)(C)OO + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08036381910628647,B_g=0.021712818771578993,E_g=0.19016676049031137,L_g=-0.06914088678377214,A_g=0.44468028775203405,K_g=-0.1069733843125092,S_h=0.13899282806479046,B_h=-0.13558416475324953,E_h=0.22276531048261786,L_h=-0.014946805359638615,A_h=0.46876084469485546,K_h=-1.0981833534736736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.218)"""),
+)
+
+entry(
+ index = 424,
+ label = "CC(C)(C)O[O] + CC=O <=> CC(C)(C)OO + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.535856533491703,B_g=-0.05671575922880037,E_g=-0.6322300744741303,L_g=0.3053355976679878,A_g=0.06241152566550424,K_g=-0.9903962882416352,S_h=-0.5824342682906946,B_h=0.29719878847269654,E_h=-0.3675418704889261,L_h=0.30344433931448767,A_h=0.047230145626361734,K_h=-1.9980777981792133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.22899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.22899999999999998)"""),
+)
+
+entry(
+ index = 425,
+ label = "CC(C)(C)O[O] + CCC=O <=> CC(C)(C)OO + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.444812236009255,B_g=-0.03235664485406809,E_g=-0.6115361894666462,L_g=0.27002477794391755,A_g=0.1393886728364533,K_g=-0.9745111841639809,S_h=-0.44492952334900704,B_h=0.2892525712045022,E_h=-0.35032995338032813,L_h=0.256140889100781,A_h=0.10119698282972588,K_h=-1.8518717987196782,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.121, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)"""),
+)
+
+entry(
+ index = 426,
+ label = "CC(C)(C)O[O] + CCCC <=> CC(C)(C)OO + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09304551271696561,B_g=0.25858926231810286,E_g=0.4938383440255685,L_g=-0.17329204448350014,A_g=-0.2328813435362232,K_g=0.3039501409671679,S_h=0.1737831852187114,B_h=0.06562959704994825,E_h=0.641143912295278,L_h=-0.18089373019117314,A_h=-0.31136856520647854,K_h=-0.43820016223073904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.389, MAE_h(kcal/mol): 0.298)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.389, MAE_h(kcal/mol): 0.298)"""),
+)
+
+entry(
+ index = 427,
+ label = "CC(C)(C)O[O] + CCCC <=> CC(C)(C)OO + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07090019688005134,B_g=0.19426448692289497,E_g=0.6568017721521628,L_g=-0.20511356584995,A_g=-0.2876545312003819,K_g=0.617510513335261,S_h=0.17782959844015356,B_h=0.0007037240385116757,E_h=0.7684886414309533,L_h=-0.16934825768434095,A_h=-0.37654367381488796,K_h=-0.0885006283015777,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.307)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.307)"""),
+)
+
+entry(
+ index = 428,
+ label = "CC(C)(C)O[O] + CCC <=> CC(C)(C)OO + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15981866132949535,B_g=-0.08998871142468053,E_g=-0.004559545332856899,L_g=-0.05736083959743607,A_g=0.48881697979243827,K_g=0.1979443772076123,S_h=0.47692697572508475,B_h=-0.36042399505772993,E_h=0.07955013818675735,L_h=-0.059083497400042775,A_h=0.43178601083805457,K_h=-0.47296119754972205,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.152)"""),
+)
+
+entry(
+ index = 429,
+ label = "CC(C)(C)O[O] + CCC <=> CC(C)(C)OO + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.004354292488290994,B_g=-0.07430152973285777,E_g=-0.07403763321841589,L_g=0.011574794341770167,A_g=0.3541564528397353,K_g=-0.07361979707054957,S_h=0.23164249601009326,B_h=-0.19613375390019158,E_h=0.06757216861458987,L_h=0.024901568321085026,A_h=0.24730768632571254,K_h=-0.832644816275268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.085)"""),
+)
+
+entry(
+ index = 430,
+ label = "CC(C)(C)O[O] + CC <=> CC(C)(C)OO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10251646540193526,B_g=-0.0967473943778864,E_g=-0.07249823688417159,L_g=-0.009881458374101447,A_g=0.4618702134844287,K_g=0.2860198389025892,S_h=0.34313144290305236,B_h=-0.27440106180841206,E_h=0.025634614194534687,L_h=0.025165464835526903,A_h=0.38407938539395053,K_h=-0.5278956553060398,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.106)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.106)"""),
+)
+
+entry(
+ index = 431,
+ label = "CC(C)(C)O[O] + CO <=> CC(C)(C)OO + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.025825206121631604,B_g=-1.4079832005109696,E_g=-0.5241717822689155,L_g=0.2944571969059948,A_g=-0.590233876384199,K_g=-1.077658069017083,S_h=0.7601099270974238,B_h=-2.474843503812139,E_h=-0.167134459146523,L_h=0.258281383051254,A_h=-1.1458313352479015,K_h=-2.451144130723512,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.609, MAE_h(kcal/mol): 0.498)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.609, MAE_h(kcal/mol): 0.498)"""),
+)
+
+entry(
+ index = 432,
+ label = "CC(C)(C)O[O] + C <=> CC(C)(C)OO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04874755058440254,B_g=-0.053717601606391246,E_g=-0.1165029806673548,L_g=0.0572728740926221,A_g=0.21305978311814433,K_g=0.31941007843822133,S_h=0.08907973454160295,B_h=-0.07188980880920838,E_h=0.0356040380734501,L_h=0.13031356492314647,A_h=0.07540842900176675,K_h=-0.7026757829126428,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.154)"""),
+)
+
+entry(
+ index = 433,
+ label = "CC(C)(C)O[O] + OO <=> CC(C)(C)OO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8217370936783368,B_g=-1.302153367761042,E_g=-0.4074122355458533,L_g=0.40103473644684123,A_g=0.09539858997073905,K_g=-1.0307724549512425,S_h=-0.1861643300212762,B_h=-3.844950224041965,E_h=-0.44710666959315243,L_h=0.5290538677860902,A_h=1.1186280028841846,K_h=-2.9529726747696814,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.4)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.506, MAE_h(kcal/mol): 0.4)"""),
+)
+
+entry(
+ index = 434,
+ label = "CC(C)(C)O[O] + [O]O <=> CC(C)(C)OO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0768004053451468,B_g=-5.057290811387954,E_g=0.007990200020601319,L_g=0.7257007537976966,A_g=0.8039607312471826,K_g=-2.5171769030038567,S_h=-0.6080395606502913,B_h=-8.252674426048705,E_h=0.032056096045953726,L_h=0.8555085170681628,A_h=2.172462081014153,K_h=-4.678958505641849,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.992)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.992)"""),
+)
+
+entry(
+ index = 435,
+ label = "CC(C)(CO)O[O] + OO <=> CC(C)(CO)OO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3034663306906912,B_g=-4.399653366940059,E_g=0.24768887017990637,L_g=0.4436027103180631,A_g=0.3835442619063323,K_g=-1.067827923854123,S_h=0.7494367791799966,B_h=-9.660027207108506,E_h=0.1588510407765418,L_h=0.7559388960774951,A_h=1.9898750148553115,K_h=-3.956871668000259,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48200000000000004, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2770000000000001, MAE_h(kcal/mol): 0.996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48200000000000004, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2770000000000001, MAE_h(kcal/mol): 0.996)"""),
+)
+
+entry(
+ index = 436,
+ label = "CC(C)(CO)O[O] + [O]O <=> CC(C)(CO)OO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7287722160074508,B_g=-7.947712681776175,E_g=0.21640980275980926,L_g=0.8359361922470568,A_g=1.8212378116682169,K_g=-3.135911602947779,S_h=0.3923628037639317,B_h=-13.97550491640034,E_h=-0.11405460745003294,L_h=1.1643407435525055,A_h=4.230437057512939,K_h=-6.118711914308126,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9309999999999999, MAE_g(kcal/mol): 0.7340000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.963, MAE_h(kcal/mol): 1.5530000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9309999999999999, MAE_g(kcal/mol): 0.7340000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.963, MAE_h(kcal/mol): 1.5530000000000002)"""),
+)
+
+entry(
+ index = 437,
+ label = "CC(C)(O)CO[O] + OO <=> CC(C)(O)COO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03361015329766701,B_g=-2.4873639273306596,E_g=0.025751901534286633,L_g=0.28490560917494573,A_g=-0.8109100061274853,K_g=-0.5863414027961813,S_h=0.6192918148077438,B_h=-4.9030066464030035,E_h=0.37517287803153715,L_h=0.34371054914307764,A_h=-0.6448531244149334,K_h=-2.5240602037555493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.606)"""),
+)
+
+entry(
+ index = 438,
+ label = "CC(C)(O)CO[O] + [O]O <=> CC(C)(O)COO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1121112250692171,B_g=-5.111352944554867,E_g=0.07642736276586178,L_g=0.7199390132323823,A_g=0.6831547713026782,K_g=-2.524734605959123,S_h=-0.6446771934053054,B_h=-8.411554788660183,E_h=0.08935096151477934,L_h=0.8738346639044045,A_h=1.9785934388629214,K_h=-4.62927265633943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 1.001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 1.001)"""),
+)
+
+entry(
+ index = 439,
+ label = "CC(C)=O + CO[O] <=> COO + [CH2]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7007258808892667,B_g=-0.2469338329302532,E_g=-0.7141846031258025,L_g=0.35044724072008,A_g=-0.053658957936515275,K_g=-1.165337685940397,S_h=-0.6949128271128108,B_h=-0.0911249325285275,E_h=-0.532858375869294,L_h=0.3484826777792349,A_h=-0.028097648329325556,K_h=-2.3118360929331376,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.213)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.213)"""),
+)
+
+entry(
+ index = 440,
+ label = "CC(C)=O + C[O] <=> CO + [CH2]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5708228216552519,B_g=-0.17565978265474255,E_g=-0.5715851893636396,L_g=0.3151070991610718,A_g=0.0598898478608374,K_g=-0.7324007930810266,S_h=-0.5502535544462545,B_h=-0.04308110598263665,E_h=-0.3728051398602947,L_h=0.32731964341274317,A_h=-0.02427847932865281,K_h=-1.8473928884329005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.203)"""),
+)
+
+entry(
+ index = 441,
+ label = "CC(C)=O + [CH3] <=> C + [CH2]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.025077499330712946,B_g=-0.15251019397120225,E_g=-0.00501403377439569,L_g=0.034673069814169025,A_g=0.703210906400261,K_g=0.6148202349797007,S_h=0.1228438274726944,B_h=-0.2684120770223283,E_h=0.10534602247345096,L_h=0.07051168256712301,A_h=1.117645721413762,K_h=-0.4030359516813588,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.091)"""),
+)
+
+entry(
+ index = 442,
+ label = "CC(C)=O + [H] <=> [H][H] + [CH2]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09812552061997176,B_g=0.00021991376203489864,E_g=-0.1923512371931914,L_g=0.12578334142522754,A_g=0.1449451605572017,K_g=0.9586554019212649,S_h=-0.0060036457035527345,B_h=0.11382736322926355,E_h=0.006025637079756224,L_h=0.15725300077242152,A_h=0.08599361141437988,K_h=-0.21947393451082886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.136)"""),
+)
+
+entry(
+ index = 443,
+ label = "CC(C)=O + [OH] <=> O + [CH2]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05027961645991233,B_g=-2.3996843104073453,E_g=0.4205484175980712,L_g=0.23238287234227742,A_g=0.6955285856465085,K_g=0.08603759416678686,S_h=0.4151312085932783,B_h=-4.862967680795183,E_h=0.5645772708134609,L_h=0.4556393235601065,A_h=1.524288258792493,K_h=-1.6636182879590704,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7879999999999999, MAE_h(kcal/mol): 0.575)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7879999999999999, MAE_h(kcal/mol): 0.575)"""),
+)
+
+entry(
+ index = 444,
+ label = "CC(C)=O + [O]O <=> OO + [CH2]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07505656698251091,B_g=-3.1842926305954564,E_g=-0.32393297147740574,L_g=0.3895698989860884,A_g=0.35015402237070015,K_g=-1.6223917880362615,S_h=0.4129907146428052,B_h=-3.745857082869039,E_h=-0.04983245847710804,L_h=0.33627746398629804,A_h=0.3757959670239694,K_h=-2.911966088608907,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.511, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.511, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.609)"""),
+)
+
+entry(
+ index = 445,
+ label = "CC(C)=O + [O][O] <=> [O]O + [CH2]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3953463004688718,B_g=0.4204971043869297,E_g=-0.2795543742987632,L_g=0.008290748828715678,A_g=0.06370168640277565,K_g=0.6905731955419888,S_h=0.42040913888211584,B_h=0.8378347810592913,E_h=0.013722618750977677,L_h=0.10799231807660424,A_h=-0.4745885593887803,K_h=-0.359199808449069,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.445, MAE_h(kcal/mol): 0.266)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.445, MAE_h(kcal/mol): 0.266)"""),
+)
+
+entry(
+ index = 446,
+ label = "CC(C)=O + [O] <=> [OH] + [CH2]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07345852697839066,B_g=0.44446037398999916,E_g=-0.41127538729893304,L_g=0.13565013888185998,A_g=-0.3969590013904611,K_g=0.7475748426614346,S_h=0.031975460999874264,B_h=1.0278109496225059,E_h=0.010247981310826278,L_h=0.16434888482741428,A_h=-1.1904811593997204,K_h=-0.21596264477700497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.248)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.4, MAE_h(kcal/mol): 0.248)"""),
+)
+
+entry(
+ index = 447,
+ label = "CC(C)C(O)O[O] + OO <=> CC(C)C(O)OO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7586951485616658,B_g=-3.7350593171531257,E_g=-0.05798392858986828,L_g=0.5551869531745707,A_g=0.16108683069056326,K_g=-1.6049452962481596,S_h=-0.2912244646040818,B_h=-7.806799273522947,E_h=-0.1391247763220114,L_h=0.8552226291775175,A_h=1.7119699937718103,K_h=-4.185406049506925,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.777)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.777)"""),
+)
+
+entry(
+ index = 448,
+ label = "CC(C)C(O)O[O] + [O]O <=> CC(C)C(O)OO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1255113036358768,B_g=-5.298550869257707,E_g=0.06021971850388975,L_g=0.7455369751332445,A_g=0.8611896225873977,K_g=-2.552025903827654,S_h=-0.5821850326937218,B_h=-9.341254878580187,E_h=-0.05868765262837996,L_h=0.9308729633175226,A_h=2.512873923726708,K_h=-4.700158192302013,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.612, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3359999999999999, MAE_h(kcal/mol): 1.054)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.612, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3359999999999999, MAE_h(kcal/mol): 1.054)"""),
+)
+
+entry(
+ index = 449,
+ label = "CC(C)C + CC(C)(C)O[O] <=> CC(C)(C)OO + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14377228715968224,B_g=0.08858126334765719,E_g=0.41916296089725136,L_g=-0.19587718784448424,A_g=0.03978239955211317,K_g=0.3845118824592858,S_h=0.4733350509451814,B_h=-0.212685929722685,E_h=0.48936676419752556,L_h=-0.19514414197103458,A_h=-0.020224735648476176,K_h=-0.29443520552979136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.337, MAE_h(kcal/mol): 0.25)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.337, MAE_h(kcal/mol): 0.25)"""),
+)
+
+entry(
+ index = 450,
+ label = "CC(C)C + CC(C)(C)O[O] <=> CC(C)(C)OO + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.005417209004793005,B_g=-0.09919576759520829,E_g=-0.15855049196842744,L_g=0.022841709416691478,A_g=0.4026327764509615,K_g=-0.17240505897662606,S_h=0.2449766004481426,B_h=-0.23257346426937434,E_h=-0.019865543170485844,L_h=0.033075029810048756,A_h=0.3217851470681982,K_h=-0.878760732173986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.078)"""),
+)
+
+entry(
+ index = 451,
+ label = "CC(C)C + CC(C)O[O] <=> CC(C)OO + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04868890691452657,B_g=0.24785747073079978,E_g=1.0318207105502755,L_g=-0.3234491612009289,A_g=-0.916959752639448,K_g=0.9463842139997173,S_h=0.38651309769380343,B_h=-0.07259353284772005,E_h=1.090178492535603,L_h=-0.33801478270637375,A_h=-0.9045712773781486,K_h=0.22656981856582162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.617, MAE_g(kcal/mol): 0.47200000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.503)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.617, MAE_g(kcal/mol): 0.47200000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.642, MAE_h(kcal/mol): 0.503)"""),
+)
+
+entry(
+ index = 452,
+ label = "CC(C)C + CC(C)O[O] <=> CC(C)OO + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.00038851431292832097,B_g=-0.22599804278453087,E_g=0.10225256888749339,L_g=0.018450764634727997,A_g=0.47872293811503647,K_g=-0.05055084343308871,S_h=0.24669925825074931,B_h=-0.40669385058987256,E_h=0.21779525946062914,L_h=0.026426303737860323,A_h=0.4099119219743166,K_h=-0.8276820957120136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.155)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.225, MAE_h(kcal/mol): 0.155)"""),
+)
+
+entry(
+ index = 453,
+ label = "CC(C)C + CCO[O] <=> CCOO + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13681568182064496,B_g=0.05516903243582158,E_g=0.16314668959495682,L_g=-0.041424422308640414,A_g=0.24710243348114663,K_g=0.24136268429203578,S_h=0.11704543461370757,B_h=-0.16211309491339282,E_h=0.26425570691986877,L_h=-0.027973030530839108,A_h=0.19467499261202678,K_h=-0.5752430882721534,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21899999999999997, MAE_h(kcal/mol): 0.16699999999999998)"""),
+)
+
+entry(
+ index = 454,
+ label = "CC(C)C + CO[O] <=> COO + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5830646877418613,B_g=1.456093001185471,E_g=2.3248916399392763,L_g=-0.5844721358188847,A_g=-2.424835114325403,K_g=1.8432878315415826,S_h=-0.1967934951862963,B_h=0.9770988360972582,E_h=2.371154165012684,L_h=-0.6126650801117587,A_h=-2.3372507933656372,K_h=1.0746525809359393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.055, MAE_g(kcal/mol): 0.7140000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.088, MAE_h(kcal/mol): 0.743)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.055, MAE_g(kcal/mol): 0.7140000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.088, MAE_h(kcal/mol): 0.743)"""),
+)
+
+entry(
+ index = 455,
+ label = "CC(C)C + CO[O] <=> COO + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05472187445301728,B_g=-0.09437965620664401,E_g=0.19337017095728642,L_g=-0.040632732765314775,A_g=0.13140580327458645,K_g=0.3621979660714781,S_h=0.2230951811256702,B_h=-0.3977653518512557,E_h=0.295124268650834,L_h=-0.05520568472949406,A_h=0.1770672307317659,K_h=-0.43407311396321746,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.17300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.17300000000000001)"""),
+)
+
+entry(
+ index = 456,
+ label = "CC(C)C + C[CH2] <=> CC + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.010680478376161578,B_g=-0.14207162073327903,E_g=-0.2501958870671042,L_g=0.08386044792264136,A_g=0.3979339524021492,K_g=-0.026888122638133612,S_h=0.0880827921537114,B_h=-0.06370901686151015,E_h=-0.04799251333474939,L_h=0.10269972687029767,A_h=0.4266107069714999,K_h=-1.1224984850959987,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.083)"""),
+)
+
+entry(
+ index = 457,
+ label = "CC(C)C + C[CH2] <=> CC + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.00056444532255624,B_g=-0.12364284747475454,E_g=-0.22457593379003848,L_g=0.09249572831187837,A_g=0.3881477899915961,K_g=0.19367071976540076,S_h=0.06128996547912626,B_h=-0.022387220975152684,E_h=-0.012798980950431102,L_h=0.1454436317511475,A_h=0.400309021032126,K_h=-0.857077235237345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.11199999999999999)"""),
+)
+
+entry(
+ index = 458,
+ label = "CC(C)C + C[O] <=> CO + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1217076063688474,B_g=-0.3079379105187341,E_g=0.05038957334092978,L_g=-0.039437867991591824,A_g=0.9257416422033751,K_g=0.5205651965715431,S_h=0.38439459511953394,B_h=-0.711758221284684,E_h=0.14251877871608334,L_h=-0.05607067886016467,A_h=1.5837089572943228,K_h=-0.28978769469212046,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.226, MAE_h(kcal/mol): 0.171)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.226, MAE_h(kcal/mol): 0.171)"""),
+)
+
+entry(
+ index = 459,
+ label = "CC(C)C + C[O] <=> CO + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1811942789992875,B_g=-0.19572324821105982,E_g=-0.05291125114559662,L_g=0.07493927964275897,A_g=0.8230419153330772,K_g=0.2738879296969973,S_h=-0.06884033797565778,B_h=-0.39780200414492817,E_h=0.006780674329409375,L_h=0.11164288652638354,A_h=1.4909053497155955,K_h=-0.6686038107147024,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.136)"""),
+)
+
+entry(
+ index = 460,
+ label = "CC(C)C + [CH2]C(C)C <=> CC(C)C + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10604974651196263,B_g=-0.14360368660878883,E_g=-0.26986350785175867,L_g=0.06716166292545805,A_g=0.5389426566189262,K_g=-0.13097330620925116,S_h=0.14876432955787447,B_h=-0.02046664078671457,E_h=-0.03090521402463776,L_h=0.13175766529384228,A_h=0.4618628830256942,K_h=-1.2387522301663807,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.12)"""),
+)
+
+entry(
+ index = 461,
+ label = "CC(C)C + [CH3] <=> C + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.009075107913306818,B_g=-0.1304161913454294,E_g=-0.19317224857145496,L_g=0.07455809578856515,A_g=0.3090154879527051,K_g=0.28453175577948636,S_h=0.13234410199260202,B_h=-0.14164645412667823,E_h=-0.011977969572167482,L_h=0.08361854278440298,A_h=0.33193050195674156,K_h=-0.7832448548634949,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.073)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.073)"""),
+)
+
+entry(
+ index = 462,
+ label = "CC(C)C + [CH3] <=> C + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011926656361026003,B_g=-0.12047608930145198,E_g=-0.17849667018499274,L_g=0.09045786078368831,A_g=0.32937217185840223,K_g=0.5068718996555035,S_h=0.1035060773310923,B_h=-0.10871803349131941,E_h=0.002404390464914892,L_h=0.12732273775947184,A_h=0.3362994553625015,K_h=-0.5014913429443829,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.096)"""),
+)
+
+entry(
+ index = 463,
+ label = "CC(C)C + [H] <=> [H][H] + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2534432802864862,B_g=0.0926643288627718,E_g=-0.04327169790973356,L_g=-0.004720815425015825,A_g=0.037443983215808746,K_g=1.3514360418330629,S_h=0.4151458695107472,B_h=0.1275866342739137,E_h=0.21609459303422593,L_h=0.004354292488290994,A_h=-0.13459455282409247,K_h=0.24461740797015227,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.252, MAE_h(kcal/mol): 0.159)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.252, MAE_h(kcal/mol): 0.159)"""),
+)
+
+entry(
+ index = 464,
+ label = "CC(C)C + [H] <=> [H][H] + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09478283143704132,B_g=0.08669733545289154,E_g=-0.06340846805339578,L_g=0.052354136281774884,A_g=0.029783653838259774,K_g=1.3841518791651213,S_h=0.19452838343733686,B_h=0.20465174694967672,E_h=0.17286687787689933,L_h=0.11513218488400392,A_h=-0.10744986413025148,K_h=0.20568534163124072,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.20199999999999999)"""),
+)
+
+entry(
+ index = 465,
+ label = "CC(C)C + [OH] <=> O + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8428268234574837,B_g=-2.192987365470744,E_g=0.42381047173492226,L_g=-0.09585307841227782,A_g=1.5884444336368073,K_g=0.8564468157861783,S_h=1.6610746187782,B_h=-4.083087506490822,E_h=0.5987958521860911,L_h=-0.107413211836579,A_h=2.221011709212725,K_h=-0.21086064549779535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.52)"""),
+)
+
+entry(
+ index = 466,
+ label = "CC(C)C + [OH] <=> O + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.29949322205659396,B_g=-1.354390216703065,E_g=0.5012201159712065,L_g=-0.04025887936985545,A_g=1.1627060512547125,K_g=0.910274374273587,S_h=0.5893542213360594,B_h=-2.396876744712033,E_h=0.7013782917166368,L_h=0.011186280028841845,A_h=1.9128099021795486,K_h=-0.13415472530002268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.337, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.40399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.337, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.40399999999999997)"""),
+)
+
+entry(
+ index = 467,
+ label = "CC(C)C + [O]OC=O <=> O=COO + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4266473592651724,B_g=0.379805727951739,E_g=1.336679828400521,L_g=-0.4903856979616205,A_g=-1.2305567773012136,K_g=2.1343803478884436,S_h=0.880945208876866,B_h=-0.232155628121508,E_h=1.440992256192408,L_h=-0.47513834379386755,A_h=-1.4522591712673292,K_h=1.4301065249716804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.75, MAE_g(kcal/mol): 0.557, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.75, MAE_g(kcal/mol): 0.557, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.591)"""),
+)
+
+entry(
+ index = 468,
+ label = "CC(C)C + [O]OC=O <=> O=COO + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3287417524072355,B_g=0.4000891072700911,E_g=0.37700549271516126,L_g=-0.34653277575585884,A_g=-0.6007530846682017,K_g=1.8297338133414984,S_h=0.7380379158478544,B_h=-0.11241991515224019,E_h=0.5082426954388543,L_h=-0.3022861268344372,A_h=-0.876678881893389,K_h=1.0952438395211403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.623, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.623, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.429)"""),
+)
+
+entry(
+ index = 469,
+ label = "CC(C)C + [O]O <=> OO + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20866150787744636,B_g=-1.276526084025242,E_g=0.906096012794924,L_g=-0.15668122499113082,A_g=-0.2072027465892815,K_g=0.518849869227671,S_h=0.6249729203269786,B_h=-2.154846988675158,E_h=0.9737561469143279,L_h=-0.18433904579638655,A_h=-0.14852975487837056,K_h=-0.41587158492546233,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.616, MAE_g(kcal/mol): 0.45299999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.616, MAE_g(kcal/mol): 0.45299999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.736, MAE_h(kcal/mol): 0.561)"""),
+)
+
+entry(
+ index = 470,
+ label = "CC(C)C + [O]O <=> OO + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.039613799001219745,B_g=-1.5595184434704839,E_g=0.25210913679680785,L_g=0.07213904440618125,A_g=0.43984951544600087,K_g=0.03616115293727184,S_h=0.24345919549010178,B_h=-2.1627345622734766,E_h=0.3879571980644992,L_h=0.09004735509455651,A_h=0.46969181295413653,K_h=-0.9388411719619204,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.354)"""),
+)
+
+entry(
+ index = 471,
+ label = "CC(C)C + [O][O] <=> [O]O + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7410947171401395,B_g=0.18504276983489826,E_g=-0.006575421484843471,L_g=-0.13835507815488926,A_g=0.23434010482438802,K_g=1.2643941748196499,S_h=0.8655072627820163,B_h=0.2741005130002977,E_h=0.28140164989985633,L_h=-0.0151960409566115,A_h=-0.26948965445629935,K_h=0.19053328342703618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.29)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16399999999999998, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45799999999999996, MAE_h(kcal/mol): 0.29)"""),
+)
+
+entry(
+ index = 472,
+ label = "CC(C)C + [O][O] <=> [O]O + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6040664520161941,B_g=0.20327362070759133,E_g=-0.047098197369140796,L_g=-0.08364786461934094,A_g=0.18710995919802625,K_g=1.268895076482631,S_h=0.6915847988473492,B_h=0.37224802499647297,E_h=0.26140415847214954,L_h=0.05747812693718802,A_h=-0.2863790313805795,K_h=0.2533553147816722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)"""),
+)
+
+entry(
+ index = 473,
+ label = "CC(C)C + [O] <=> [OH] + C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9301179260678694,B_g=0.06726428934774101,E_g=0.13529094640386966,L_g=-0.2350145070279617,A_g=0.6096815834068186,K_g=2.0292395782595585,S_h=1.316425770917107,B_h=-0.21011293870687667,E_h=0.27119032088270256,L_h=-0.22690701966760843,A_h=0.42196319613382904,K_h=1.3211978995532643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.307, MAE_h(kcal/mol): 0.255)"""),
+)
+
+entry(
+ index = 474,
+ label = "CC(C)C + [O] <=> [OH] + [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6891510865474965,B_g=0.14223289082543797,E_g=0.07889772735938713,L_g=-0.14029764971953085,A_g=0.4721548470889274,K_g=1.867558980411501,S_h=0.9479162798752272,B_h=0.051694394995670176,E_h=0.26340537370666717,L_h=-0.08847130646663974,A_h=0.21478977137948552,K_h=1.0963800606249872,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20199999999999999, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20199999999999999, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.256, MAE_h(kcal/mol): 0.203)"""),
+)
+
+entry(
+ index = 475,
+ label = "CC(C)C=O + CO[O] <=> COO + [CH2]C(C)C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9877646535559509,B_g=0.7646694724302806,E_g=2.04851135427255,L_g=-0.4995341104622723,A_g=-2.356317316534063,K_g=1.490568148613809,S_h=-0.81390083329116,B_h=0.7347245484998619,E_h=2.2558167272841145,L_h=-0.5053618251561971,A_h=-2.482342563097529,K_h=0.5839516732487354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.797, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.812)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.797, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.812)"""),
+)
+
+entry(
+ index = 476,
+ label = "CC(C)C=O + [CH3] <=> C + CC(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3541491223810008,B_g=-0.05560885995989137,E_g=-0.2746942801577919,L_g=0.19757052381215295,A_g=-0.17821078229434736,K_g=0.08327401122388163,S_h=-0.38342697456658037,B_h=0.20603720365049655,E_h=0.029849627966870244,L_h=0.19885335409068983,A_h=-0.22845374646058722,K_h=-1.0198354105193734,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.187)"""),
+)
+
+entry(
+ index = 477,
+ label = "CC(C)C=O + [H] <=> [H][H] + CC(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23242685509468436,B_g=0.19599447518423618,E_g=-0.29937593471684204,L_g=0.2059712295218861,A_g=-0.45359412557318196,K_g=0.8570332524849381,S_h=-0.3318352059931931,B_h=0.6817546536843893,E_h=0.12170027591011293,L_h=0.23144457362426185,A_h=-0.6682006354843051,K_h=-0.4064226236166962,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.467, MAE_h(kcal/mol): 0.29)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.467, MAE_h(kcal/mol): 0.29)"""),
+)
+
+entry(
+ index = 478,
+ label = "CC(C)C=O + [OH] <=> O + CC(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37517287803153715,B_g=-1.569509858725603,E_g=0.25222642413655977,L_g=0.2558550012101356,A_g=1.7755543928348336,K_g=-0.1288621340937161,S_h=-0.6074531239515316,B_h=-2.1686868947658873,E_h=0.7796089473311848,L_h=0.3246220345984484,A_h=2.920403446612313,K_h=-1.3416058966701028,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.371)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.501, MAE_h(kcal/mol): 0.371)"""),
+)
+
+entry(
+ index = 479,
+ label = "CC(C)C=O + [OH] <=> O + C[C](C)C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46971380433034005,B_g=-1.786704020570003,E_g=-0.09547189455808403,L_g=0.11754390580765332,A_g=0.9922142420077903,K_g=-0.12268988783926996,S_h=1.0431169474601347,B_h=-2.6650029338437156,E_h=0.20160227611612608,L_h=0.0540401417907091,A_h=1.177337646888768,K_h=-1.1870871570056485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.358)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.358)"""),
+)
+
+entry(
+ index = 480,
+ label = "CC(C)C=O + [OH] <=> O + [CH2]C(C)C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04700290140559235,B_g=-0.8741278822537842,E_g=0.15768549783775684,L_g=0.11309431735581389,A_g=1.0167346264746815,K_g=0.4394610011330725,S_h=-0.08042246277616243,B_h=-1.339941882537372,E_h=0.5425052595638915,L_h=0.19056993572070868,A_h=1.5554940216252453,K_h=-0.6201714698558833,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.285)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.369, MAE_h(kcal/mol): 0.285)"""),
+)
+
+entry(
+ index = 481,
+ label = "CC(C)C=O + [O]O <=> OO + CC(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5552969100555881,B_g=-1.500112405886123,E_g=-0.20679224090014972,L_g=0.35651686055224324,A_g=0.27325751024583056,K_g=-0.8183504217429994,S_h=-0.5980628063126414,B_h=-1.6495657985650405,E_h=0.07884641414824566,L_h=0.3455431638267018,A_h=0.43045186734837615,K_h=-1.9148404392490042,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.419, MAE_h(kcal/mol): 0.337)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.419, MAE_h(kcal/mol): 0.337)"""),
+)
+
+entry(
+ index = 482,
+ label = "CC(C)C=O + [O][O] <=> [O]O + CC(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11859949186542086,B_g=0.3037375576638675,E_g=-0.43920443507736506,L_g=0.19923453794488372,A_g=-0.3509457119140258,K_g=0.20990035540357627,S_h=-0.30910345345751905,B_h=0.9827139674878826,E_h=0.010203998558419297,L_h=0.31242415126424605,A_h=-0.7467391703657019,K_h=-1.0613258069566245,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.657, MAE_h(kcal/mol): 0.40299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.657, MAE_h(kcal/mol): 0.40299999999999997)"""),
+)
+
+entry(
+ index = 483,
+ label = "CC(C)C=O + [O] <=> [OH] + CC(C)[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1590123108687007,B_g=0.2931963580036614,E_g=-0.23272740390279878,L_g=0.08331066351755412,A_g=0.1004712674150107,K_g=1.2959004864605164,S_h=0.17031587823729452,B_h=0.703152262730385,E_h=0.09311148684557609,L_h=0.10760380376367591,A_h=0.05538161573912198,K_h=0.456680248700405,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.154)"""),
+)
+
+entry(
+ index = 484,
+ label = "CC(C)CO + CO[O] <=> COO + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8684027939821424,B_g=-1.4035262816003957,E_g=-0.26268698875068647,L_g=0.43103097358840137,A_g=-0.19194073150405958,K_g=-1.2033094621850895,S_h=-0.7566132982810688,B_h=-3.182899843435902,E_h=-0.10238451714471433,L_h=0.5965234099783971,A_h=0.10001677897347191,K_h=-2.906072399786372,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.35200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.35200000000000004)"""),
+)
+
+entry(
+ index = 485,
+ label = "CC(C)CO + C[CH2] <=> CC + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4001330900224981,B_g=-1.3627689310365947,E_g=0.20878612567593277,L_g=0.16586628978545503,A_g=0.12037346287916903,K_g=0.010812426633382517,S_h=-0.28736864330973655,B_h=-3.2167152495781357,E_h=0.3595516704683248,L_h=0.3705840108637422,A_h=0.6785292518412108,K_h=-1.6137271858120865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.406)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.406)"""),
+)
+
+entry(
+ index = 486,
+ label = "CC(C)CO + C[CH2] <=> CC + CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36234457524616803,B_g=1.1561452906873382,E_g=-0.21675433432033062,L_g=0.05270599830103072,A_g=-0.51077903416099,K_g=0.36258648038440644,S_h=-0.5725014967054517,B_h=1.969393713151128,E_h=0.030003567600294673,L_h=0.06417816622051793,A_h=-0.9087716302330153,K_h=-0.47631121719138697,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.27899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.27899999999999997)"""),
+)
+
+entry(
+ index = 487,
+ label = "CC(C)CO + C[CH2] <=> CC + C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31292262245819186,B_g=-0.8663575959952179,E_g=0.21886550643586564,L_g=0.0963442191474891,A_g=0.20133104914294972,K_g=0.014448334165692842,S_h=-0.06816593577208409,B_h=-2.26345506528546,E_h=0.28492760055114924,L_h=0.2617853423263434,A_h=0.8116943652120764,K_h=-1.5659619166981067,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.311)"""),
+)
+
+entry(
+ index = 488,
+ label = "CC(C)CO + C[CH2] <=> CC + [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4248294054990172,B_g=-1.42989394166838,E_g=-0.05456793481959285,L_g=0.24515253145777055,A_g=0.6842250182779147,K_g=-0.22460525562497652,S_h=-0.20104516125230437,B_h=-3.3834685248704646,E_h=-0.08207914645015868,L_h=0.4775793865524549,A_h=1.6112201689248884,K_h=-1.8485071181605441,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.354)"""),
+)
+
+entry(
+ index = 489,
+ label = "CC(C)CO + C[O] <=> CO + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0430143210378517,B_g=-1.6160582716896563,E_g=-0.2739978865780147,L_g=0.4945493985228146,A_g=-0.4133645680382645,K_g=-1.2537503487371606,S_h=-0.944324355095324,B_h=-3.4222099992822796,E_h=-0.10826354504978063,L_h=0.6449557508372162,A_h=-0.15276676002690961,K_h=-3.0673351614865627,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.391)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.391)"""),
+)
+
+entry(
+ index = 490,
+ label = "CC(C)CO + C[O] <=> CO + CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06739623760496194,B_g=0.6194970676523095,E_g=0.08192520681673424,L_g=-0.061231321809250276,A_g=-0.4481256033572475,K_g=0.5652663339345035,S_h=0.34395978474005046,B_h=0.8985529707571268,E_h=0.5141437147201241,L_h=-0.14227687357784494,A_h=-0.2013017273080117,K_h=-0.30881756556687373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36, MAE_h(kcal/mol): 0.32299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36, MAE_h(kcal/mol): 0.32299999999999995)"""),
+)
+
+entry(
+ index = 491,
+ label = "CC(C)CO + C[O] <=> CO + C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6681200004382256,B_g=-1.4533807314537073,E_g=0.17788091165129502,L_g=0.2624157617775101,A_g=0.3893939679764606,K_g=-0.547959120862357,S_h=-0.44668883344528615,B_h=-3.5346812276456605,E_h=0.1319189353860012,L_h=0.44869004867980367,A_h=1.6574167198696863,K_h=-2.19785479007045,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.419)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.419)"""),
+)
+
+entry(
+ index = 492,
+ label = "CC(C)CO + C[O] <=> CO + [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.58366578535809,B_g=-1.3570291818474838,E_g=0.5539774274833786,L_g=0.13973320439697462,A_g=0.163857744092203,K_g=0.05895887960155633,S_h=-0.377635912166328,B_h=-3.4797394394306083,E_h=0.5858136097672976,L_h=0.34615892236039947,A_h=1.6463257358043928,K_h=-1.6160875935245944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.43700000000000006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.43700000000000006)"""),
+)
+
+entry(
+ index = 493,
+ label = "CC(C)CO + [CH2]O <=> CO + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8380986775737334,B_g=-3.2263328114377945,E_g=1.7037452190717048,L_g=0.11759521901879481,A_g=-0.8747436407874819,K_g=0.0748293227617415,S_h=-0.4486020831749898,B_h=-7.45521581169902,E_h=1.8944104507559618,L_h=0.46925198543006674,A_h=0.5145908727029284,K_h=-2.210807710654305,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.867, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.44, MAE_h(kcal/mol): 1.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.867, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.44, MAE_h(kcal/mol): 1.068)"""),
+)
+
+entry(
+ index = 494,
+ label = "CC(C)CO + [CH2]O <=> CO + CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.152950021495272,B_g=-1.4818009199673507,E_g=0.2802727592547439,L_g=0.26623493077818283,A_g=-0.3709212119655291,K_g=-1.0821516402213294,S_h=0.5210270154718164,B_h=-2.8043476239277623,E_h=0.5151406571080156,L_h=0.19590650967942222,A_h=-0.3081651547395035,K_h=-2.347366826419243,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.6709999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.6709999999999999)"""),
+)
+
+entry(
+ index = 495,
+ label = "CC(C)CO + [CH2]O <=> CO + C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.702118668048821,B_g=-2.489130567885673,E_g=0.5909669222576487,L_g=0.2910778554293919,A_g=0.2509362633992883,K_g=-0.9772087929782756,S_h=-0.19405190361959454,B_h=-5.144442635282385,E_h=0.5406946362564709,L_h=0.43740114222867893,A_h=1.2472628927571312,K_h=-2.9195091306467043,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.7490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.7490000000000001)"""),
+)
+
+entry(
+ index = 496,
+ label = "CC(C)CO + [CH2]O <=> CO + [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5056330521293735,B_g=-2.783976279104596,E_g=-0.07827463836695493,L_g=0.4106083155540938,A_g=0.11295503863985845,K_g=-0.7547147094688342,S_h=0.14196899431099608,B_h=-5.376737542119847,E_h=0.08291481874589128,L_h=0.5300801320089197,A_h=0.9760725718744286,K_h=-2.6364507970728517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.56, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.953, MAE_h(kcal/mol): 0.775)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.56, MAE_g(kcal/mol): 0.44, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.953, MAE_h(kcal/mol): 0.775)"""),
+)
+
+entry(
+ index = 497,
+ label = "CC(C)CO + [CH3] <=> C + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4987644122951502,B_g=-1.4453685400569025,E_g=0.03263520228597896,L_g=0.2558843230450736,A_g=0.1412726007312189,K_g=-0.05639321904448251,S_h=-0.23749953253895606,B_h=-3.4802085887896164,E_h=0.028295570715156964,L_h=0.4401500642541152,A_h=0.6537156490249397,K_h=-1.697946826212718,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.366)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.366)"""),
+)
+
+entry(
+ index = 498,
+ label = "CC(C)CO + [CH3] <=> C + CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1755718171499286,B_g=0.8086229030023223,E_g=-0.24705845072873966,L_g=0.0418935716676482,A_g=-0.34497138804541105,K_g=0.5808508892040434,S_h=-0.17019859089754258,B_h=1.3481959790724152,E_h=-0.04647510837670858,L_h=0.008320070663653667,A_h=-0.897299462313528,K_h=-0.21369753302804553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.23199999999999998)"""),
+)
+
+entry(
+ index = 499,
+ label = "CC(C)CO + [CH3] <=> C + C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24338589090275684,B_g=-1.0535335293218546,E_g=-0.05651783684296896,L_g=0.17766832834799462,A_g=0.46216343183380854,K_g=0.027929047778432133,S_h=0.04876221150187154,B_h=-2.613880314629337,E_h=-0.041035907995712086,L_h=0.3358303060034938,A_h=1.074205422953135,K_h=-1.523415934203088,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.14, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.14, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41, MAE_h(kcal/mol): 0.29600000000000004)"""),
+)
+
+entry(
+ index = 500,
+ label = "CC(C)CO + [CH3] <=> C + [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4471799741804975,B_g=0.8057347022609308,E_g=-0.07808404643985802,L_g=0.07059231761320246,A_g=0.26722454270733986,K_g=0.6718878562277569,S_h=-0.7435724121923993,B_h=1.3149156964178006,E_h=0.08567107123006203,L_h=0.1454289708336785,A_h=0.49199839888320973,K_h=-0.22446597690902106,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.237)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.237)"""),
+)
+
+entry(
+ index = 501,
+ label = "CC(C)CO + [CH]=O <=> C=O + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42329733962350746,B_g=-1.1234514447314832,E_g=-0.10535335293218547,L_g=0.29653904718659185,A_g=0.6275972245539283,K_g=0.0668024704474677,S_h=-0.32391831055993675,B_h=-2.8295424105982274,E_h=0.07536444624935976,L_h=0.5228156474030335,A_h=1.1361624601771003,K_h=-1.3566553284520242,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.35700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.35700000000000004)"""),
+)
+
+entry(
+ index = 502,
+ label = "CC(C)CO + [CH]=O <=> C=O + CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3783689580397777,B_g=-1.502172264790517,E_g=-0.2468018846730323,L_g=0.33028847920021426,A_g=0.12940458804006885,K_g=-0.3145719756734536,S_h=-0.11482430561715509,B_h=-3.2378489621096893,E_h=-0.13134715960471047,L_h=0.4961840908206074,A_h=0.13958659522228467,K_h=-1.7653210724414765,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.331)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.331)"""),
+)
+
+entry(
+ index = 503,
+ label = "CC(C)CO + [CH]=O <=> C=O + C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3644630778204375,B_g=-1.6749291857863988,E_g=-0.036271109818289286,L_g=0.25982810984423277,A_g=1.12204399665446,K_g=-0.03452646063947909,S_h=-0.09996546576233042,B_h=-3.870768099704862,E_h=-0.1340667597952087,L_h=0.5056330521293735,A_h=2.2926229605900224,K_h=-1.6801191505704223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.382)"""),
+)
+
+entry(
+ index = 504,
+ label = "CC(C)CO + [CH]=O <=> C=O + [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3634734658912805,B_g=-1.7079675633027749,E_g=-0.07957212956296082,L_g=0.28115241430288346,A_g=1.15714223307523,K_g=0.05537428528038748,S_h=-0.07922759800243949,B_h=-3.8918138467316017,E_h=-0.1751539810020623,L_h=0.5549303871188633,A_h=2.3333289979426817,K_h=-1.5184165613461613,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5479999999999999, MAE_h(kcal/mol): 0.376)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5479999999999999, MAE_h(kcal/mol): 0.376)"""),
+)
+
+entry(
+ index = 505,
+ label = "CC(C)CO + [H] <=> [H][H] + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6671597103440066,B_g=-1.3026958217073947,E_g=-0.07574563010355359,L_g=0.36921321508039134,A_g=-0.41361380363523736,K_g=0.1900934559029664,S_h=-0.5633897364984723,B_h=-3.015523479151141,E_h=0.12317369811574673,L_h=0.57711235524945,A_h=-0.3813817765796558,K_h=-1.807588497504584,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.546, MAE_h(kcal/mol): 0.415)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.546, MAE_h(kcal/mol): 0.415)"""),
+)
+
+entry(
+ index = 506,
+ label = "CC(C)CO + [H] <=> [H][H] + CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5039250552442357,B_g=0.3791166648306963,E_g=-0.3549114900893885,L_g=0.05133520251767984,A_g=-0.8163931892608888,K_g=1.323836864697683,S_h=0.6981895421671308,B_h=1.037186606343927,E_h=0.23019839563939745,L_h=-0.018656017479293904,A_h=-1.7928542754482457,K_h=0.3598522192764392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.396)"""),
+)
+
+entry(
+ index = 507,
+ label = "CC(C)CO + [H] <=> [H][H] + C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13611195778213328,B_g=0.5128975367352596,E_g=-0.2784548054885887,L_g=0.04962720563254213,A_g=-0.2625550404934655,K_g=1.1415283559707519,S_h=0.20235731336577928,B_h=0.9849937401543111,E_h=-0.015115405910532034,L_h=0.04289784451427423,A_h=-0.8057347022609308,K_h=0.08176393672457534,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.324, MAE_h(kcal/mol): 0.21600000000000003)"""),
+)
+
+entry(
+ index = 508,
+ label = "CC(C)CO + [H] <=> [H][H] + [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30794524097746856,B_g=1.120255364723243,E_g=-0.12646507408753574,L_g=0.06734492439382048,A_g=-0.12487436454214997,K_g=1.4723372977411155,S_h=-0.6197389727905479,B_h=1.8342860282156206,E_h=0.10515543054635404,L_h=0.16021450610115817,A_h=-0.27525139502161367,K_h=0.4350334040574365,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.478, MAE_h(kcal/mol): 0.34)"""),
+)
+
+entry(
+ index = 509,
+ label = "CC(C)CO + [OH] <=> O + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6442666877161736,B_g=-2.782041037998689,E_g=0.10644559128362543,L_g=0.427483031560905,A_g=0.09149878592398683,K_g=-0.8365226289458165,S_h=-0.361384285151949,B_h=-5.342797518179128,E_h=0.33456946710116037,L_h=0.5693713908258216,A_h=0.5928288587762108,K_h=-2.6843186926091143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.555)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.555)"""),
+)
+
+entry(
+ index = 510,
+ label = "CC(C)CO + [OH] <=> O + CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11693547773269011,B_g=0.014360368660878883,E_g=0.3455065115330293,L_g=0.047809251866386966,A_g=1.387025418989044,K_g=0.6257059662004282,S_h=0.11352681442114919,B_h=-0.798638818205938,E_h=0.793353557458366,L_h=0.10635029532007699,A_h=1.748365721388586,K_h=-0.4705714680022761,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.271)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.271)"""),
+)
+
+entry(
+ index = 511,
+ label = "CC(C)CO + [OH] <=> O + C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0355893771559811,B_g=-3.049155623825011,E_g=0.21294982623712685,L_g=0.2732355188696271,A_g=1.0568395662111125,K_g=-0.3072781692326294,S_h=0.5782485763532971,B_h=-6.097666167281387,E_h=0.2755299524535245,L_h=0.42537185944537,A_h=2.161832915849133,K_h=-2.0132738391358247,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.633)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.29, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.633)"""),
+)
+
+entry(
+ index = 512,
+ label = "CC(C)CO + [OH] <=> O + [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06809996164347362,B_g=-1.7011868889733657,E_g=1.7355667404381547,L_g=-0.16972944153853478,A_g=0.1949535500439377,K_g=1.4772487050932284,S_h=0.5451149028733723,B_h=-4.209361988651262,E_h=1.9436931248279827,L_h=0.021602861890561546,A_h=1.1095748863470811,K_h=-0.10091842539781501,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.55, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.841, MAE_h(kcal/mol): 0.675)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.55, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.841, MAE_h(kcal/mol): 0.675)"""),
+)
+
+entry(
+ index = 513,
+ label = "CC(C)CO + [O]O <=> OO + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.32376437092651233,B_g=-3.7329994582487327,E_g=-0.043169071487450604,L_g=0.34511799722010095,A_g=0.007616346625141991,K_g=-1.101027571462658,S_h=0.8734974628026175,B_h=-6.086963697529023,E_h=0.2790119203524104,L_h=0.42089294915859254,A_h=0.40669385058987256,K_h=-2.884022379913006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.725)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.725)"""),
+)
+
+entry(
+ index = 514,
+ label = "CC(C)CO + [O][O] <=> [O]O + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37490898151709523,B_g=-1.158813577666695,E_g=-0.20450513777498677,L_g=0.32783277552415796,A_g=-0.14383826128829272,K_g=-0.09604367033937473,S_h=-0.3398180755550599,B_h=-2.6811446039770774,E_h=0.020884476934580874,L_h=0.6228910700463813,A_h=-0.2039700142873685,K_h=-1.8668259345380513,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.45399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.45399999999999996)"""),
+)
+
+entry(
+ index = 515,
+ label = "CC(C)CO + [O][O] <=> [O]O + CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2554298346035348,B_g=-0.48455798326769567,E_g=-0.3401039634457053,L_g=0.1707776971375678,A_g=-0.6714260373274836,K_g=0.353650651187055,S_h=0.4752702920510885,B_h=-1.0444217691148754,E_h=0.12023418416321359,L_h=0.31921948651112436,A_h=-1.6290551750259186,K_h=-1.0650790018286866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.462)"""),
+)
+
+entry(
+ index = 516,
+ label = "CC(C)CO + [O][O] <=> [O]O + C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.133494984013918,B_g=1.5547683062105302,E_g=-0.2024672702467967,L_g=-0.056767072439941835,A_g=-0.4880032988729091,K_g=1.0998620285238732,S_h=-0.26922575794185744,B_h=2.5605878796295465,E_h=0.17915641147109745,L_h=0.06267542217994612,A_h=-1.3970901388315078,K_h=0.19416919095934654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.489)"""),
+)
+
+entry(
+ index = 517,
+ label = "CC(C)CO + [O][O] <=> [O]O + [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10706134981732318,B_g=-1.1822124019472082,E_g=-0.09555252960416347,L_g=0.16310270684254985,A_g=0.6271720579473276,K_g=0.48517374180139344,S_h=0.3122188984196801,B_h=-2.948002623747693,E_h=-0.040823324692411685,L_h=0.5130734677448876,A_h=0.9365760602129609,K_h=-1.227155444448407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.451)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.451)"""),
+)
+
+entry(
+ index = 518,
+ label = "CC(C)CO + [O] <=> [OH] + CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2528128608353195,B_g=0.6418183144988517,E_g=-0.27480423703880935,L_g=0.15069224020504704,A_g=-0.35229451632117315,K_g=0.8626337229580935,S_h=-0.6494419915827282,B_h=1.3950376103858486,E_h=0.09957695144940212,L_h=0.19957173904667053,A_h=-1.162933295475482,K_h=0.11227330597755025,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.306)"""),
+)
+
+entry(
+ index = 519,
+ label = "CC(C)CO + [O] <=> [OH] + CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1007123617370749,B_g=0.8069662193283261,E_g=-0.24550439347702635,L_g=-0.15579423948425672,A_g=-0.3336604902180827,K_g=1.8063716413546576,S_h=1.3719539958309188,B_h=1.5673620343163952,E_h=0.27264908217086736,L_h=-0.2206834602020208,A_h=-1.2060510537517912,K_h=1.213931296891375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.446, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.446, MAE_h(kcal/mol): 0.34700000000000003)"""),
+)
+
+entry(
+ index = 520,
+ label = "CC(C)CO + [O] <=> [OH] + C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19559129995383887,B_g=-1.212809736704997,E_g=-0.03435052962985117,L_g=0.12466911169758405,A_g=0.4911040829176012,K_g=0.6245330928029088,S_h=0.5519102381202506,B_h=-3.104529909105399,E_h=-0.03409396357414379,L_h=0.32915958855510186,A_h=0.8343528131604055,K_h=-0.836427332982268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.39899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.39899999999999997)"""),
+)
+
+entry(
+ index = 521,
+ label = "CC(C)CO + [O] <=> [OH] + [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1065702090821119,B_g=-1.2114902541327877,E_g=-0.05920811519852922,L_g=0.15920290279579766,A_g=0.6059210580760218,K_g=0.8404590852862411,S_h=0.43483548167160513,B_h=-3.079884906840021,E_h=-0.06892830348047173,L_h=0.40487589682371744,A_h=0.9667995415752904,K_h=-0.6243938140869533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.387)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5539999999999999, MAE_h(kcal/mol): 0.387)"""),
+)
+
+entry(
+ index = 522,
+ label = "CC(C)CO[O] + C=CC=O <=> CC(C)COO + C=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.788038974875856,B_g=-0.19606044931284664,E_g=-0.7392840938327189,L_g=0.4054989858161496,A_g=-0.04972250159609059,K_g=-1.3915263206520248,S_h=-0.9413335279316493,B_h=0.21684229982514458,E_h=-0.37913132574816527,L_h=0.4104617063794039,A_h=-0.056679106935127885,K_h=-2.516414535295469,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.326)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.326)"""),
+)
+
+entry(
+ index = 523,
+ label = "CC(C)CO[O] + C=C <=> CC(C)COO + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17934700339819434,B_g=-0.1764148199043957,E_g=-0.23544700409329702,L_g=0.13377354144582887,A_g=0.3646536697475345,K_g=0.12203014655316527,S_h=-0.0746680526695826,B_h=-0.13359027997746645,E_h=-0.06213296823359337,L_h=0.17795421623864,A_h=0.29472109342043673,K_h=-0.7840512053242897,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.106)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.106)"""),
+)
+
+entry(
+ index = 524,
+ label = "CC(C)CO[O] + C=O <=> CC(C)COO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5724208616593722,B_g=0.033184986691066204,E_g=-0.5128388930653837,L_g=0.2834908306391879,A_g=0.23284469124255072,K_g=-0.5095108647999222,S_h=-0.515382562246254,B_h=0.2816142332031567,E_h=-0.3808466530920375,L_h=0.2556497483655697,A_h=0.4719202724094235,K_h=-1.3635166378275132,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)"""),
+)
+
+entry(
+ index = 525,
+ label = "CC(C)CO[O] + CC=O <=> CC(C)COO + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6280370520779981,B_g=-0.13530560732133864,E_g=-0.6979183151939543,L_g=0.3516054532001305,A_g=0.010687808834896076,K_g=-1.0919671244668203,S_h=-0.7048675900742573,B_h=0.27127828638751644,E_h=-0.403644379756322,L_h=0.35886993780601667,A_h=-0.06104072988215338,K_h=-2.161576349793426,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.146, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35600000000000004, MAE_h(kcal/mol): 0.281)"""),
+)
+
+entry(
+ index = 526,
+ label = "CC(C)CO[O] + CCC=O <=> CC(C)COO + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5043135695571641,B_g=-0.1284956111569913,E_g=-0.5210123545543474,L_g=0.27457699281803993,A_g=0.10141689659176077,K_g=-0.8687913082950706,S_h=-0.5592480273134819,B_h=0.20173422437334704,E_h=-0.21536887761951076,L_h=0.26402113224036483,A_h=0.10434908008555942,K_h=-1.800675874917954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26899999999999996, MAE_h(kcal/mol): 0.214)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.107, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26899999999999996, MAE_h(kcal/mol): 0.214)"""),
+)
+
+entry(
+ index = 527,
+ label = "CC(C)CO[O] + OO <=> CC(C)COO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9402339591214748,B_g=-1.2644674794069948,E_g=-0.4397615499411869,L_g=0.4429576299494274,A_g=-0.029431791819003936,K_g=-1.0358597933129832,S_h=-0.3089788356590326,B_h=-3.7193574745438345,E_h=-0.4617236043097387,L_h=0.5455473999387076,A_h=1.0026234934107756,K_h=-2.8500970168897553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.387)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.387)"""),
+)
+
+entry(
+ index = 528,
+ label = "CC(C)CO[O] + [O]O <=> CC(C)COO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1507647339762177,B_g=-5.102915586551461,E_g=-0.006575421484843471,L_g=0.7572437177322355,A_g=0.7609529298518909,K_g=-2.4879283726532155,S_h=-0.6851193342435233,B_h=-8.276417781889739,E_h=0.020429988493042086,L_h=0.888590877336946,A_h=2.1195801517034947,K_h=-4.5958970777212675,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.215, MAE_h(kcal/mol): 0.988)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.215, MAE_h(kcal/mol): 0.988)"""),
+)
+
+entry(
+ index = 529,
+ label = "CC(C)O[O] + C=C(C)C <=> CC(C)OO + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3622859315762921,B_g=0.18070313826407622,E_g=0.9189169851215586,L_g=-0.19306229169043754,A_g=-0.401415920301035,K_g=0.3789480642798029,S_h=-0.18112097441194255,B_h=0.07157459908362503,E_h=0.9893993458537436,L_h=-0.15193841818991147,A_h=-0.3000503369204157,K_h=-0.5833432451737722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.364)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5, MAE_h(kcal/mol): 0.364)"""),
+)
+
+entry(
+ index = 530,
+ label = "CC(C)O[O] + C=O <=> CC(C)OO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5315242323796155,B_g=0.12496233004696393,E_g=-0.49176382420370585,L_g=0.26962160271352026,A_g=0.2065136834682388,K_g=-0.572933993770787,S_h=-0.5016672739540109,B_h=0.42150870769229026,E_h=-0.34448757776893424,L_h=0.2315105477528723,A_h=0.5060655491947089,K_h=-1.4280026833148802,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.136)"""),
+)
+
+entry(
+ index = 531,
+ label = "CC(C)O[O] + CC=O <=> CC(C)OO + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4954290535709542,B_g=0.057067621248056206,E_g=-0.5407606103850813,L_g=0.2804413598056372,A_g=0.025869188874038575,K_g=-0.7311179628024896,S_h=-0.5239958512592876,B_h=0.38947460302254006,E_h=-0.3042067070228753,L_h=0.26425570691986877,A_h=0.12693422344654348,K_h=-1.623154155744649,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.247, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.247, MAE_h(kcal/mol): 0.2)"""),
+)
+
+entry(
+ index = 532,
+ label = "CC(C)O[O] + CCC=O <=> CC(C)OO + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49203505117688223,B_g=-0.08883782940336457,E_g=-0.6022118459563666,L_g=0.2840992587141511,A_g=0.10338878999134035,K_g=-0.9918550495297999,S_h=-0.5088511235138176,B_h=0.2230511983732632,E_h=-0.3289470052518014,L_h=0.276717486768513,A_h=0.08019521855539305,K_h=-1.9422197026223489,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.215)"""),
+)
+
+entry(
+ index = 533,
+ label = "CC(C)O[O] + CCC <=> CC(C)OO + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07732900919020488,B_g=-0.12986640694034216,E_g=-0.05406946362564709,L_g=-0.010709800211099565,A_g=0.4821609232615153,K_g=0.23329917968408947,S_h=0.35571784055018313,B_h=-0.37254857380458734,E_h=0.03654966725020016,L_h=-0.0001026264222829527,A_h=0.4730858153482085,K_h=-0.45792642668526945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.113, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.11900000000000001)"""),
+)
+
+entry(
+ index = 534,
+ label = "CC(C)O[O] + CCC <=> CC(C)OO + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.026990749060416562,B_g=-0.053930184909691654,E_g=-0.06623802512491148,L_g=0.00555648772074844,A_g=0.35809290918015996,K_g=0.11920058948164958,S_h=0.2575410067190698,B_h=-0.19954241721173255,E_h=0.06886232935186126,L_h=0.009558918189783596,A_h=0.3328541397572881,K_h=-0.6356167464094675,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.105, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.105, MAE_h(kcal/mol): 0.084)"""),
+)
+
+entry(
+ index = 535,
+ label = "CC(C)O[O] + CC <=> CC(C)OO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.038250333676603375,B_g=-0.05271332875976521,E_g=-0.08382379562896887,L_g=-0.005094668820475152,A_g=0.3892400283430361,K_g=0.3530568840295608,S_h=0.284333833393655,B_h=-0.26402113224036483,E_h=0.011596785717973655,L_h=0.037290043582384316,A_h=0.3198132536686186,K_h=-0.5166800534422599,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.127)"""),
+)
+
+entry(
+ index = 536,
+ label = "CC(C)O[O] + [O]O <=> CC(C)OO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1221759449116808,B_g=-5.060582187359743,E_g=-0.006685378365860919,L_g=0.7423115732900659,A_g=0.7855759407410651,K_g=-2.4902154757783785,S_h=-0.6376326225614541,B_h=-8.254199161465479,E_h=0.013766601503384657,L_h=0.8576563414773702,A_h=2.172777290739737,K_h=-4.5870565444874645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.594, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.225, MAE_h(kcal/mol): 1.0)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.594, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.225, MAE_h(kcal/mol): 1.0)"""),
+)
+
+entry(
+ index = 537,
+ label = "CC(CCO)O[O] + OO <=> CC(CCO)OO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5683891093553991,B_g=-1.224289235083219,E_g=0.2688812263813361,L_g=0.24325394264553593,A_g=-1.2192458794738852,K_g=-0.09986283934004747,S_h=-0.1347484924575169,B_h=-3.716036776737107,E_h=0.5338553182571855,L_h=0.344099063456006,A_h=-0.991664457602703,K_h=-2.0482327968406393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.58, MAE_h(kcal/mol): 0.446)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.58, MAE_h(kcal/mol): 0.446)"""),
+)
+
+entry(
+ index = 538,
+ label = "CC(CCO)O[O] + [O]O <=> CC(CCO)OO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.871173707383782,B_g=-4.9516295791889195,E_g=0.20159494565739158,L_g=0.628212983087626,A_g=0.8773459536382282,K_g=-2.171039972019661,S_h=-0.3659145086498679,B_h=-8.204190771978743,E_h=0.2284684073780562,L_h=0.749634701565828,A_h=2.2431790164258425,K_h=-4.067840152323069,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.993)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.219, MAE_h(kcal/mol): 0.993)"""),
+)
+
+entry(
+ index = 539,
+ label = "CC(CO)CO[O] + OO <=> CC(CO)COO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.36159686845524935,B_g=0.3478669192455372,E_g=-0.3965411652425948,L_g=0.026426303737860323,A_g=-0.37650702152121546,K_g=0.10050791970868317,S_h=0.6783166685379104,B_h=0.3832510435569524,E_h=-0.12357687334614406,L_h=-0.09220984042123302,A_h=-0.4265300719254205,K_h=-0.7065316042069879,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.326)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.259, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.326)"""),
+)
+
+entry(
+ index = 540,
+ label = "CC(CO)CO[O] + [O]O <=> CC(CO)COO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.026410832004217,B_g=-5.1296131172624975,E_g=0.0030421403748160983,L_g=0.714815022576969,A_g=0.9076134177529648,K_g=-2.4565026960584286,S_h=-0.4113926746386849,B_h=-8.5087126887272,E_h=-0.04388745644343128,L_h=0.8243613979052867,A_h=2.201542010813901,K_h=-4.293068496940478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.26, MAE_h(kcal/mol): 1.033)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.26, MAE_h(kcal/mol): 1.033)"""),
+)
+
+entry(
+ index = 541,
+ label = "CC(O)C(C)O[O] + OO <=> CC(O)C(C)OO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8455757454829199,B_g=-0.8167890340325515,E_g=-0.22083739983544523,L_g=0.33041309699870075,A_g=0.023384163363044223,K_g=-0.8297639459926106,S_h=-0.22183434222333678,B_h=-3.3737923193409287,E_h=-0.2206981211194898,L_h=0.44303826499550686,A_h=1.3181777505546517,K_h=-2.6068210828680165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43799999999999994, MAE_h(kcal/mol): 0.34600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43799999999999994, MAE_h(kcal/mol): 0.34600000000000003)"""),
+)
+
+entry(
+ index = 542,
+ label = "CC(O)C(C)O[O] + [O]O <=> CC(O)C(C)OO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0612158500756068,B_g=-4.960565408386271,E_g=-0.0015467267929787875,L_g=0.7167282723066727,A_g=0.7475015380740897,K_g=-2.703392546236275,S_h=-0.6298623363028878,B_h=-8.086925423603,E_h=0.03456311293315157,L_h=0.8430760590544565,A_h=2.0212420477802224,K_h=-4.709094021499364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.591, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.9890000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.591, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.9890000000000001)"""),
+)
+
+entry(
+ index = 543,
+ label = "CC(O)CCO[O] + [O]O <=> CC(O)CCOO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0585622240137194,B_g=-7.033369902904943,E_g=0.22908416591175396,L_g=0.8376881718846014,A_g=1.6114107608519856,K_g=-2.7303906257554256,S_h=-0.18695601956460184,B_h=-12.583648725105265,E_h=0.05069745260777864,L_h=1.1466303552499617,A_h=4.111449051334589,K_h=-5.439559573474483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8170000000000001, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7619999999999998, MAE_h(kcal/mol): 1.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8170000000000001, MAE_g(kcal/mol): 0.643, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7619999999999998, MAE_h(kcal/mol): 1.389)"""),
+)
+
+entry(
+ index = 544,
+ label = "CC + CC(=O)O[O] <=> CC(=O)OO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6517804079190326,B_g=-0.22190764681068173,E_g=0.3727904789428257,L_g=-0.2650327355457254,A_g=0.4072656263711633,K_g=1.2183588939670111,S_h=1.0952658308973438,B_h=-0.7889112994652611,E_h=0.40522775884297324,L_h=-0.2324341855534189,A_h=0.24330525585667737,K_h=0.44254712426029563,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.273)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.273)"""),
+)
+
+entry(
+ index = 545,
+ label = "CC + CCO[O] <=> CCOO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08050309782224191,B_g=-0.1269635452814815,E_g=0.01834080775371055,L_g=-0.017175264814925584,A_g=0.3882797382488171,K_g=0.5146128640791319,S_h=0.37317899325575404,B_h=-0.41801207887593533,E_h=0.10537534430838894,L_h=-0.007982869561866822,A_h=0.3511656256760607,K_h=-0.26839741610485934,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.14)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.14)"""),
+)
+
+entry(
+ index = 546,
+ label = "CC + CO[O] <=> COO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.012527753977254728,B_g=-0.1913323034290963,E_g=0.09845539126302412,L_g=-0.019704273078326923,A_g=0.2841139196316201,K_g=0.5445357966333471,S_h=0.25456484047286415,B_h=-0.5020044750557977,E_h=0.18894257388165042,L_h=-0.0070005880914442735,A_h=0.3205096472483958,K_h=-0.336350768573643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.179, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.138)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.179, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.138)"""),
+)
+
+entry(
+ index = 547,
+ label = "CC + C[O] <=> CO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.016772089584528273,B_g=-0.28481031321139727,E_g=0.011054331771620907,L_g=0.0197555862894684,A_g=0.8058813114356207,K_g=0.6709422270510068,S_h=0.20608851686163804,B_h=-0.5926455973078484,E_h=0.0859203068270349,L_h=0.055931400144209234,A_h=1.3627542701191255,K_h=-0.2556424179068352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.139)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.139)"""),
+)
+
+entry(
+ index = 548,
+ label = "CC + [CH3] <=> C + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.058621678499769486,B_g=-0.10732524633176503,E_g=-0.16453947675451117,L_g=0.09686468171763837,A_g=0.2382692307060782,K_g=0.5352407749580054,S_h=0.06328385025490933,B_h=-0.10368933879945472,E_h=0.0014294394532268413,L_h=0.12440521518314217,A_h=0.28766186165911645,K_h=-0.5057796613040634,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.09699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.09699999999999999)"""),
+)
+
+entry(
+ index = 549,
+ label = "CC + [H] <=> [H][H] + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12430258876085921,B_g=0.09932771585242924,E_g=-0.06392160016481055,L_g=0.04676099626735395,A_g=0.016552175822493374,K_g=1.4425609743615901,S_h=0.22612266058301728,B_h=0.21900478515182106,E_h=0.17155472576342445,L_h=0.11635637149266487,A_h=-0.14461528991414935,K_h=0.24715374669228812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.349, MAE_h(kcal/mol): 0.218)"""),
+)
+
+entry(
+ index = 550,
+ label = "CC + [OH] <=> O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2639624885704889,B_g=-1.2014108733728548,E_g=0.525095420069462,L_g=-0.045522148741224025,A_g=1.2331077769408183,K_g=1.1291105588745147,S_h=0.41140000509741936,B_h=-2.0566701548440447,E_h=0.7119341522943119,L_h=0.032195374761909167,A_h=1.937601513619616,K_h=0.10665817458692585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.465, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.465, MAE_h(kcal/mol): 0.384)"""),
+)
+
+entry(
+ index = 551,
+ label = "CC + [O][O] <=> [O]O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6476900119451835,B_g=0.23714034006096574,E_g=-0.028354214385032935,L_g=-0.09161607326373877,A_g=0.1273593900531443,K_g=1.4572878659591941,S_h=0.7166622981780623,B_h=0.43990815911587683,E_h=0.292939791947954,L_h=0.07441881707260971,A_h=-0.3803848341917642,K_h=0.3858460259489642,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.361)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.361)"""),
+)
+
+entry(
+ index = 552,
+ label = "CC + [O] <=> [OH] + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7662968342693389,B_g=0.13018894712466,E_g=0.09319212189165556,L_g=-0.16269220115341804,A_g=0.45885739494455063,K_g=2.029188265048417,S_h=1.0332941327559093,B_h=0.01927177601299162,E_h=0.27769976823893555,L_h=-0.09542791180567702,A_h=0.159444807934036,K_h=1.203566028240797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.231)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.302, MAE_h(kcal/mol): 0.231)"""),
+)
+
+entry(
+ index = 553,
+ label = "CC=C(C)O + CO[O] <=> COO + [CH2]C(O)=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8534339972463001,B_g=-0.1118041566185425,E_g=2.2558313882015835,L_g=-0.3642138422234647,A_g=-1.5781817914085121,K_g=0.7656884061943756,S_h=-0.7363372494214511,B_h=-0.7276653167385417,E_h=2.328564199765259,L_h=-0.3092280712560055,A_h=-1.4350252627825277,K_h=-0.4238691154047982,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9279999999999999, MAE_g(kcal/mol): 0.573, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9790000000000001, MAE_h(kcal/mol): 0.613)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9279999999999999, MAE_g(kcal/mol): 0.573, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9790000000000001, MAE_h(kcal/mol): 0.613)"""),
+)
+
+entry(
+ index = 554,
+ label = "CC=C(C)O + [CH3] <=> C + [CH2]C(O)=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12351822967626809,B_g=-0.002507016887197845,E_g=-0.15597750095261914,L_g=0.10952438395211402,A_g=0.10503081274786759,K_g=0.35222854219256267,S_h=-0.053387730963338896,B_h=0.04870356783199556,E_h=0.06782873467029725,L_h=0.12882548180004363,A_h=0.17264696411486444,K_h=-0.6852732738769477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.11)"""),
+)
+
+entry(
+ index = 555,
+ label = "CC=C(C)O + [H] <=> [H][H] + [CH2]C(O)=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07998996571082714,B_g=1.5091288701295542,E_g=-0.24900835275211575,L_g=0.02154421822068557,A_g=-0.2567053344233372,K_g=1.6197528228918427,S_h=-0.4795806017869725,B_h=2.951711835867348,E_h=-0.0007916895433256352,L_h=0.07475601817439655,A_h=-0.7579034590183403,K_h=0.7632620243532573,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.475)"""),
+)
+
+entry(
+ index = 556,
+ label = "CC=C(C)O + [O][O] <=> [O]O + [CH2]C(O)=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3305303843384527,B_g=2.4442241776781466,E_g=-0.24781348797839278,L_g=-0.15452607012318878,A_g=-0.24082756080441756,K_g=1.7163096253426322,S_h=-0.18732254250132668,B_h=4.161985233850209,E_h=0.0475233639757416,L_h=0.016962681511625183,A_h=-1.1153659487473335,K_h=0.8880117710969209,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.72)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.72)"""),
+)
+
+entry(
+ index = 557,
+ label = "CC=CC + CC(C)O[O] <=> CC(C)OO + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08511395636624028,B_g=0.21517828569241387,E_g=1.852304295785013,L_g=-0.5763866398347348,A_g=-1.0126295695833634,K_g=1.635923814860142,S_h=0.13180897850498377,B_h=0.0016273618390582499,E_h=1.8577801484596823,L_h=-0.4902610801631341,A_h=-0.9086323515170598,K_h=0.7316017730789663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8270000000000001, MAE_g(kcal/mol): 0.585, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.857, MAE_h(kcal/mol): 0.605)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8270000000000001, MAE_g(kcal/mol): 0.585, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.857, MAE_h(kcal/mol): 0.605)"""),
+)
+
+entry(
+ index = 558,
+ label = "CC=CC + CCO[O] <=> CCOO + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.025993806672525026,B_g=-0.056209957576120094,E_g=0.5722009478973373,L_g=-0.17626821072970575,A_g=0.4856942043715427,K_g=0.32829459442443126,S_h=0.35112164292365367,B_h=-0.43243842166542473,E_h=0.5488387759104966,L_h=-0.1482218756115217,A_h=0.6127090628641656,K_h=-0.5872870319729314,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.392, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.27399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.392, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.401, MAE_h(kcal/mol): 0.27399999999999997)"""),
+)
+
+entry(
+ index = 559,
+ label = "CC=CC + CO[O] <=> COO + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06867906788349885,B_g=-0.30776197950910616,E_g=-0.021507565927013087,L_g=0.016530184446289883,A_g=0.8001488927052443,K_g=0.1327912599754063,S_h=0.24731501678444703,B_h=-0.6991864845550223,E_h=-0.04085997698608417,L_h=0.029651705581038836,A_h=0.9775459940800625,K_h=-0.8197798611962263,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.203)"""),
+)
+
+entry(
+ index = 560,
+ label = "CC=CC + C[O] <=> CO + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0896295189466902,B_g=-0.14726158551730265,E_g=0.34364457501446716,L_g=-0.10494284724305362,A_g=1.4575444320149016,K_g=0.7776370539316051,S_h=0.1844856549710765,B_h=-0.3802162336408708,E_h=0.45954645806559324,L_h=-0.050924696828548034,A_h=2.3681560073902754,K_h=-0.1590416327036387,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.198)"""),
+)
+
+entry(
+ index = 561,
+ label = "CC=CC + [CH3] <=> C + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0881267749061184,B_g=-0.09367593216813234,E_g=-0.17872391440576213,L_g=0.10179074998722008,A_g=0.22490580443309086,K_g=0.3836908710810222,S_h=0.028962642459996156,B_h=-0.06105539079962237,E_h=-0.004588867167794886,L_h=0.12211811205797923,A_h=0.2700174474851831,K_h=-0.6319441865834847,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.094)"""),
+)
+
+entry(
+ index = 562,
+ label = "CC=CC + [H] <=> [H][H] + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1284516284045843,B_g=0.13734347484952872,E_g=-0.04641646470683261,L_g=0.042868522679336246,A_g=-0.01803292848686169,K_g=1.451548116770083,S_h=0.21752403248745278,B_h=0.308172485198238,E_h=0.19150823443872425,L_h=0.11384935460546704,A_h=-0.19954974767046701,K_h=0.2573797366269109,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.366, MAE_h(kcal/mol): 0.226)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.366, MAE_h(kcal/mol): 0.226)"""),
+)
+
+entry(
+ index = 563,
+ label = "CC=CC + [OH] <=> O + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7239121218664794,B_g=-2.2122004978138596,E_g=0.9547482674157781,L_g=-0.1471223068013472,A_g=2.805630454206299,K_g=1.1219633616083806,S_h=1.3688532117862269,B_h=-4.360310794912015,E_h=1.2224786117757982,L_h=-0.03286977696548285,A_h=3.8548463433335347,K_h=-0.10918718285032719,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.513, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.598)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.513, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.767, MAE_h(kcal/mol): 0.598)"""),
+)
+
+entry(
+ index = 564,
+ label = "CC=CC + [O]O <=> OO + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9284759033113421,B_g=-2.9221187739561847,E_g=0.4654401468881285,L_g=-0.06742555943989992,A_g=0.9404025596723683,K_g=0.16584429840925158,S_h=1.5710199332249093,B_h=-3.982264377056556,E_h=0.5628472825521196,L_h=-0.11015480340328075,A_h=1.0006442695524616,K_h=-0.8484346243893736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.746, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.746, MAE_h(kcal/mol): 0.588)"""),
+)
+
+entry(
+ index = 565,
+ label = "CC=CC + [O][O] <=> [O]O + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5592920100658888,B_g=0.22852705104793222,E_g=-0.09350000115850442,L_g=-0.06820258806575658,A_g=0.19394927719731164,K_g=1.1110409780939805,S_h=0.6092197645065452,B_h=0.4775793865524549,E_h=0.1841851061629621,L_h=0.09605833125684375,A_h=-0.31676378283506806,K_h=-0.08583967178095545,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.331)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.331)"""),
+)
+
+entry(
+ index = 566,
+ label = "CC=CC + [O] <=> [OH] + [CH2]C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.999368769732659,B_g=0.2380786387789813,E_g=0.2617120377389984,L_g=-0.2621591957218027,A_g=1.0289984839374944,K_g=2.1415275451545774,S_h=1.23038817675032,B_h=0.15262015085221967,E_h=0.3923774646814007,L_h=-0.14697569762665727,A_h=0.9834396829025979,K_h=1.3434751636473994,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.321)"""),
+)
+
+entry(
+ index = 567,
+ label = "CC=CC=O + [CH3] <=> C + CC=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17980149183973318,B_g=0.030553352005381923,E_g=-0.12202281609443077,L_g=0.11575527387643615,A_g=-0.33952485720568004,K_g=0.4233853051283214,S_h=-0.16758894758806175,B_h=0.24461740797015227,E_h=0.1939566076560461,L_h=0.11558667332554273,A_h=-0.5127655884780388,K_h=-0.6164256054425555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.174)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.174)"""),
+)
+
+entry(
+ index = 568,
+ label = "CC=CC=O + [CH3] <=> C + [CH2]C=CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3790653516195549,B_g=-0.0817932585595133,E_g=-0.3379634694952322,L_g=0.20479835612436664,A_g=0.5540140797770512,K_g=-0.0037312034958587805,S_h=-0.37114112572756397,B_h=0.02356009437267214,E_h=-0.2607004344336379,L_h=0.27026668308215596,A_h=1.0162361552807357,K_h=-1.1545252593070146,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)"""),
+)
+
+entry(
+ index = 569,
+ label = "CC=CC=O + [CH]=C <=> C=C + CC=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43804622259731457,B_g=-0.09133018537309343,E_g=-0.4107989074811907,L_g=0.26444629884696563,A_g=-0.2252576664523467,K_g=-0.22267001451906937,S_h=-0.4530663325442983,B_h=0.13357561905999743,E_h=-0.10506746504154008,L_h=0.23594547528724277,A_h=-0.21491438917797195,K_h=-1.1808562670813263,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.21899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.21899999999999997)"""),
+)
+
+entry(
+ index = 570,
+ label = "CC=CC=O + [CH]=C <=> C=C + [CH2]C=CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11588722213365711,B_g=-0.11854817865427937,E_g=-0.10733257679049954,L_g=0.02556130960718972,A_g=0.9565075775120573,K_g=0.5648851500803097,S_h=0.3192341474285934,B_h=-0.2757498662155594,E_h=-0.029461113653941922,L_h=0.06430278401900437,A_h=1.287924947357384,K_h=-0.2980417912271637,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.084)"""),
+)
+
+entry(
+ index = 571,
+ label = "CC=CC=O + [H] <=> [H][H] + CC=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20846358549161495,B_g=0.2909752290071089,E_g=-0.31378761658886245,L_g=0.21110988109476825,A_g=-0.6050487334866167,K_g=0.8820521081457751,S_h=-0.357975621840408,B_h=0.8536319196321317,E_h=0.15441611324217136,L_h=0.2516913006489415,A_h=-0.8925126727599018,K_h=-0.44155751233113855,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33299999999999996)"""),
+)
+
+entry(
+ index = 572,
+ label = "CC=CC=O + [H] <=> [H][H] + [CH2]C=CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1742230127427812,B_g=0.15169651305167312,E_g=-0.06044696272465915,L_g=0.019931517299096313,A_g=0.3290349707566154,K_g=1.4286111113898432,S_h=0.3307722894766911,B_h=0.2389289719921829,E_h=0.10791901348925928,L_h=0.06889898164553375,A_h=0.31310588392655425,K_h=0.30982183841349975,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.16)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.26, MAE_h(kcal/mol): 0.16)"""),
+)
+
+entry(
+ index = 573,
+ label = "CC=CC=O + [OH] <=> O + CC=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39521435221165085,B_g=-1.6170185617838755,E_g=0.19277640379979216,L_g=0.29024951359239376,A_g=1.2057578354024112,K_g=-0.15141795561976223,S_h=-0.6850533601149128,B_h=-2.174668549093237,E_h=0.779997461644113,L_h=0.3659951436959473,A_h=2.0500360896893253,K_h=-1.424256818901552,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.265, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.509, MAE_h(kcal/mol): 0.37200000000000005)"""),
+)
+
+entry(
+ index = 574,
+ label = "CC=CC=O + [O]O <=> OO + CC=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43268032680366314,B_g=-1.7386088808129705,E_g=-0.28964841597616503,L_g=0.38599996558238864,A_g=0.09190196115438416,K_g=-1.02760569677794,S_h=-0.5275291323693149,B_h=-1.7706942986938625,E_h=0.10165147127126467,L_h=0.3650641754366663,A_h=0.06469862879066719,K_h=-2.15467105766553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.40700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.491, MAE_h(kcal/mol): 0.40700000000000003)"""),
+)
+
+entry(
+ index = 575,
+ label = "CC=CC=O + [O][O] <=> [O]O + CC=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13529094640386966,B_g=0.38057542611886114,E_g=-0.39020031843725517,L_g=0.19721866179289713,A_g=-0.5461338366374674,K_g=0.352705022010305,S_h=-0.3737800908719828,B_h=1.0871876653719286,E_h=0.10117499145352238,L_h=0.31251211676906,A_h=-0.9700835870883451,K_h=-0.9327055780011467,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.429)"""),
+)
+
+entry(
+ index = 576,
+ label = "CC=CC=O + [O] <=> [OH] + CC=C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3367319524278369,B_g=0.5100973014986819,E_g=-0.19455770527227484,L_g=0.024688985017784625,A_g=-0.18542395368909206,K_g=1.2326093057468726,S_h=0.27657087759382304,B_h=1.0426404676423926,E_h=0.2475642523814199,L_h=0.06343045942959927,A_h=-0.44050192627337104,K_h=0.31447667970990506,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.24600000000000002)"""),
+)
+
+entry(
+ index = 577,
+ label = "CC=O + CC(=O)O[O] <=> CC(=O)OO + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19067256214299164,B_g=-0.21544951266559023,E_g=-0.5077882069973155,L_g=0.21833771340698188,A_g=0.24853187293437348,K_g=-0.5163648437166767,S_h=-0.11490494066323455,B_h=-0.06447871502863228,E_h=-0.279964879987895,L_h=0.19830356968560262,A_h=0.23559361326798695,K_h=-1.4235824166979782,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.166)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.166)"""),
+)
+
+entry(
+ index = 578,
+ label = "CC=O + [CH3] <=> C + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3900830310975032,B_g=-0.011684751222787615,E_g=-0.3011865580242627,L_g=0.20995166861471776,A_g=-0.3001383024252297,K_g=0.06952940109670046,S_h=-0.41897236897015444,B_h=0.270193378494811,E_h=-0.012256527004078352,L_h=0.19497554142014115,A_h=-0.32136731092033194,K_h=-1.042618476266189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.19)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.19)"""),
+)
+
+entry(
+ index = 579,
+ label = "CC=O + [H] <=> [H][H] + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24331991677414638,B_g=0.3057314424396506,E_g=-0.334224935540639,L_g=0.21211415394139427,A_g=-0.5708228216552519,K_g=0.8018642200491165,S_h=-0.40154053809952145,B_h=0.9206029906304928,E_h=0.0936905930856013,L_h=0.26119890562758363,A_h=-0.8291921702113199,K_h=-0.5504661377495549,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.34)"""),
+)
+
+entry(
+ index = 580,
+ label = "CC=O + [H] <=> [H][H] + [CH2]C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06477926383674665,B_g=0.0001392787159554358,E_g=-0.1423721695413934,L_g=0.10485488173823969,A_g=0.15632936297187494,K_g=1.085259754724756,S_h=0.0436235599289894,B_h=0.0827168963600599,E_h=0.04852763682236763,L_h=0.13983583081925754,A_h=0.1341620557587572,K_h=-0.08068635929060432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.218, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.218, MAE_h(kcal/mol): 0.135)"""),
+)
+
+entry(
+ index = 581,
+ label = "CC=O + [OH] <=> O + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.500355121840536,B_g=-1.5374464322209145,E_g=0.13366358456481142,L_g=0.32108142302968656,A_g=1.807764428514212,K_g=-0.2889593528551223,S_h=-0.7925178851626332,B_h=-1.967062627273558,E_h=0.5898453620712707,L_h=0.4264421064206064,A_h=2.8763767114529255,K_h=-1.5780498431512913,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.375)"""),
+)
+
+entry(
+ index = 582,
+ label = "CC=O + [OH] <=> O + [CH2]C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.005138651572882132,B_g=-2.330470119036228,E_g=0.36378867561686384,L_g=0.21727479689047988,A_g=0.8943013046911188,K_g=0.06641395613453939,S_h=0.5158663725227307,B_h=-4.752790886015698,E_h=0.4852030636363314,L_h=0.4238324631111257,A_h=1.856607275062163,K_h=-1.6425578800148617,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.562)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.562)"""),
+)
+
+entry(
+ index = 583,
+ label = "CC=O + [O]O <=> OO + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14133124440109487,B_g=-2.068186305515939,E_g=-0.1427753447717907,L_g=0.3137216424602519,A_g=0.46479506651949287,K_g=-0.7887793512080399,S_h=-0.13618526236947825,B_h=-2.16544683200524,E_h=0.1451943961541746,L_h=0.30512301436468736,A_h=0.5408632368073643,K_h=-1.9182784243954831,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.384)"""),
+)
+
+entry(
+ index = 584,
+ label = "CC=O + [O][O] <=> [O]O + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3351119210475131,B_g=0.7177618669882367,E_g=-0.20774520053563425,L_g=0.023494120244061674,A_g=-0.6470742534114858,K_g=0.9190342724613106,S_h=0.11818165571755454,B_h=1.5213487448399599,E_h=0.2711096858366231,L_h=0.13551086016590455,A_h=-1.1052425852349936,K_h=-0.29829102682413655,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.433)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.433)"""),
+)
+
+entry(
+ index = 585,
+ label = "CC=O + [O] <=> [OH] + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1636378303301681,B_g=0.5176183521602754,E_g=-0.2697242291358032,L_g=0.07561368184633266,A_g=0.06724229797153751,K_g=1.4055421577523823,S_h=0.12367949976842701,B_h=1.1020098529330806,E_h=0.0338520584359054,L_h=0.11936919003254301,A_h=-0.045522148741224025,K_h=0.4721255252539895,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.196)"""),
+)
+
+entry(
+ index = 586,
+ label = "CCC(C)(O)O[O] + OO <=> CCC(C)(O)OO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3616408512076563,B_g=-4.290282922621369,E_g=-0.03663763275501412,L_g=0.5206604925350915,A_g=0.3285438300214041,K_g=-1.5444836726060316,S_h=0.5192017312469268,B_h=-8.972840683501856,E_h=-0.06428079264280089,L_h=0.7962270972822886,A_h=1.9977992407473024,K_h=-4.238735136800389,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.457, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2209999999999999, MAE_h(kcal/mol): 0.9540000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.457, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2209999999999999, MAE_h(kcal/mol): 0.9540000000000001)"""),
+)
+
+entry(
+ index = 587,
+ label = "CCC(C)(O)O[O] + [O]O <=> CCC(C)(O)OO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8984136920411715,B_g=-6.049490392478275,E_g=0.11940584232621548,L_g=0.7413586136545813,A_g=1.040133450755195,K_g=-2.53620677387861,S_h=0.041021247078243096,B_h=-11.041158937275014,E_h=-0.08077432479541828,L_h=0.9670267857960598,A_h=3.0025852194847547,K_h=-5.0190624690875545,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.695, MAE_g(kcal/mol): 0.536, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.55, MAE_h(kcal/mol): 1.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.695, MAE_g(kcal/mol): 0.536, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.55, MAE_h(kcal/mol): 1.228)"""),
+)
+
+entry(
+ index = 588,
+ label = "CCC(C)=O + CO[O] <=> COO + [CH2]CC(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.733427057303856,B_g=-0.1760263055914674,E_g=0.7684959718896879,L_g=0.04503100800601275,A_g=-0.2742911049273946,K_g=-0.4903197238330101,S_h=-0.6146516344288072,B_h=-0.20618381282518647,E_h=0.893267710009555,L_h=0.051613759949590714,A_h=-0.3401259548219087,K_h=-1.5515282434498827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.54, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.363)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.54, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.363)"""),
+)
+
+entry(
+ index = 589,
+ label = "CCC(C)=O + C[CH2] <=> CC + C[CH]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08887448169703706,B_g=-0.21953257818070485,E_g=-0.05420874234160252,L_g=-0.0007330458734496622,A_g=1.143434275241721,K_g=0.2664841663751557,S_h=0.21822042606722994,B_h=-0.3342029441644355,E_h=0.08007793121564111,L_h=0.03727538266491532,A_h=1.772350982367859,K_h=-0.785312044226623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.076)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11199999999999999, MAE_h(kcal/mol): 0.076)"""),
+)
+
+entry(
+ index = 590,
+ label = "CCC(C)=O + C[CH2] <=> CC + [CH2]C(=O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03810372450191344,B_g=-0.20309768969796338,E_g=-0.07560635138759816,L_g=0.040442140838217865,A_g=0.7821232946771172,K_g=0.14589078973395178,S_h=0.14303924128623258,B_h=-0.3413794632655077,E_h=0.04828573168412925,L_h=0.04480376378524336,A_h=1.3532906478928903,K_h=-0.8146632009995476,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.083)"""),
+)
+
+entry(
+ index = 591,
+ label = "CCC(C)=O + C[CH2] <=> CC + [CH2]CC(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3027919284871175,B_g=0.14751082111427552,E_g=-0.4018997305775119,L_g=0.1895143496629412,A_g=0.10567589311650329,K_g=-0.26275296287929695,S_h=-0.34735378713412246,B_h=0.4374744468160239,E_h=-0.17935433385692884,L_h=0.22753743911877516,A_h=0.21791254680038108,K_h=-1.3631207930558502,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.231, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.231, MAE_h(kcal/mol): 0.158)"""),
+)
+
+entry(
+ index = 592,
+ label = "CCC(C)=O + C[O] <=> CO + C[CH]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5525626489476209,B_g=-0.20262854033895564,E_g=-0.5166067488549149,L_g=0.29476507617284364,A_g=0.18980023755358652,K_g=-0.6804278406534455,S_h=-0.5142463411424071,B_h=-0.15225362791549485,E_h=-0.35009537870082413,L_h=0.30067342591284796,A_h=0.2287176429750291,K_h=-1.755124404341792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.161)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.161)"""),
+)
+
+entry(
+ index = 593,
+ label = "CCC(C)=O + C[O] <=> CO + [CH2]C(=O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5321546518307823,B_g=-0.10447369788404587,E_g=-0.3309262291101155,L_g=0.2312906339908374,A_g=-0.22270666681274184,K_g=-0.4879666465792366,S_h=-0.4803869522477671,B_h=-0.014059819852764523,E_h=-0.10899659092323029,L_h=0.23173779197364172,A_h=-0.3381540614223292,K_h=-1.5456565460035507,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.201)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.201)"""),
+)
+
+entry(
+ index = 594,
+ label = "CCC(C)=O + C[O] <=> CO + [CH2]CC(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5423659808479361,B_g=-0.07869980497355573,E_g=-0.42901509743641486,L_g=0.2793124691605248,A_g=0.464355238995423,K_g=-0.6163229790202726,S_h=-0.556682366756408,B_h=0.010900392138196477,E_h=-0.33338926324490636,L_h=0.3176361074244732,A_h=0.9732430148029131,K_h=-1.7019492566817533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.142)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.142)"""),
+)
+
+entry(
+ index = 595,
+ label = "CCC(C)=O + [CH3] <=> C + C[CH]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.008972481491023867,B_g=-0.17423767366025023,E_g=-0.062140298692327865,L_g=0.043748177727475836,A_g=0.6082228221186539,K_g=0.4832311702367519,S_h=0.134543239612951,B_h=-0.28006017595144345,E_h=0.08446887599760458,L_h=0.06716166292545805,A_h=0.8934802933128553,K_h=-0.5540653929881927,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10300000000000001, MAE_h(kcal/mol): 0.084)"""),
+)
+
+entry(
+ index = 596,
+ label = "CCC(C)=O + [CH3] <=> C + [CH2]C(=O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.027086045023965017,B_g=-0.15135931194988628,E_g=-0.0440560569943247,L_g=0.04481842470271235,A_g=0.6535470484740463,K_g=0.49872042954274315,S_h=0.11398863332142248,B_h=-0.25032050486559065,E_h=0.08927032646869987,L_h=0.0698519412810183,A_h=1.0378390171712972,K_h=-0.5120032207696511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11699999999999999, MAE_h(kcal/mol): 0.091)"""),
+)
+
+entry(
+ index = 597,
+ label = "CCC(C)=O + [CH3] <=> C + [CH2]CC(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12077663810956633,B_g=0.010196668099684801,E_g=-0.2233590776401121,L_g=0.12166362361644044,A_g=0.13223414511158457,K_g=0.238694397312679,S_h=-0.05891489684914936,B_h=0.11902465847202166,E_h=-0.031982791458608766,L_h=0.1445932985379459,A_h=0.14776738716998292,K_h=-0.8002588495862618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11199999999999999)"""),
+)
+
+entry(
+ index = 598,
+ label = "CCC(C)=O + [CH]=C <=> C=C + C[CH]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2326394383979848,B_g=-0.2721286196007181,E_g=-0.30852434721749383,L_g=0.16110882206676677,A_g=0.8498640638426004,K_g=-0.11212669680286032,S_h=-0.1241193272924968,B_h=-0.3731863237144885,E_h=-0.22129188827698407,L_h=0.1898295593885245,A_h=1.2563599920466417,K_h=-1.1411471721165583,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.07200000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.07200000000000001)"""),
+)
+
+entry(
+ index = 599,
+ label = "CCC(C)=O + [CH]=C <=> C=C + [CH2]C(=O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23364371124461084,B_g=-0.24309267255337697,E_g=-0.2877424967051959,L_g=0.1575242277455979,A_g=0.8465800183295459,K_g=-0.0722636622046677,S_h=-0.12510893922165386,B_h=-0.32858781277381105,E_h=-0.19685213885617228,L_h=0.19147891260378627,A_h=1.277471713201992,K_h=-1.096863870901464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.071)"""),
+)
+
+entry(
+ index = 600,
+ label = "CCC(C)=O + [CH]=C <=> C=C + [CH2]CC(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3016263855483325,B_g=-0.15661525086252034,E_g=-0.40443606929964765,L_g=0.21986244882375722,A_g=0.32907162305028786,K_g=-0.2711609990477646,S_h=-0.25703520506638955,B_h=-0.09079506188547515,E_h=-0.21640980275980926,L_h=0.23690576538146185,A_h=0.4583149409981978,K_h=-1.2940312194832198,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)"""),
+)
+
+entry(
+ index = 601,
+ label = "CCC(C)=O + [H] <=> [H][H] + C[CH]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1297197977656522,B_g=-0.002441042758587375,E_g=-0.23105605931133352,L_g=0.14114065247399799,A_g=0.06984461082228381,K_g=0.818079194769823,S_h=-0.06635531246466343,B_h=0.14527503120025406,E_h=-0.004302979277149517,L_h=0.16851991584734285,A_h=-0.05133520251767984,K_h=-0.4252105893532111,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.15)"""),
+)
+
+entry(
+ index = 602,
+ label = "CCC(C)=O + [H] <=> [H][H] + [CH2]C(=O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10110168686617742,B_g=-0.001532065875509794,E_g=-0.1818027070742507,L_g=0.12458847665150459,A_g=0.14839780662114962,K_g=0.966865515703901,S_h=-0.014140454898843986,B_h=0.11279376854769953,E_h=0.009060446995837825,L_h=0.16387973546840648,A_h=0.10641626944868746,K_h=-0.22772070058713756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.147)"""),
+)
+
+entry(
+ index = 603,
+ label = "CCC(C)=O + [H] <=> [H][H] + [CH2]CC(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003899804046752203,B_g=0.10732524633176503,E_g=-0.24916962284427469,L_g=0.1252188961026713,A_g=0.021031086109270805,K_g=1.083383157288725,S_h=0.05777867574530238,B_h=0.3268138417600629,E_h=0.007638338001345481,L_h=0.19593583151436023,A_h=-0.258281383051254,K_h=-0.16304406317267386,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.22699999999999998)"""),
+)
+
+entry(
+ index = 604,
+ label = "CCC(C)=O + [OH] <=> O + C[CH]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01507875361685955,B_g=-2.4383964629842216,E_g=0.5463904026931747,L_g=0.17371721109010096,A_g=0.9706700237871048,K_g=0.14182971559504062,S_h=0.49818530605512495,B_h=-5.056792340194009,E_h=0.7157459908362502,L_h=0.39098467752184635,A_h=1.9671652536958408,K_h=-1.6418101732239427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.316, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.809, MAE_h(kcal/mol): 0.611)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.316, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.809, MAE_h(kcal/mol): 0.611)"""),
+)
+
+entry(
+ index = 605,
+ label = "CCC(C)=O + [OH] <=> O + [CH2]C(=O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07280611615102045,B_g=-2.3846935222953,E_g=0.5715485370699671,L_g=0.19322356178259645,A_g=0.5582877372192627,K_g=0.18452963772348346,S_h=0.41213305097086905,B_h=-4.908607116876159,E_h=0.741146030351281,L_h=0.4044727215933201,A_h=1.3941506248789746,K_h=-1.5240243622780512,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.607)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.607)"""),
+)
+
+entry(
+ index = 606,
+ label = "CCC(C)=O + [OH] <=> O + [CH2]CC(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.021866758405003427,B_g=-2.1721835235822424,E_g=0.898391700664968,L_g=0.08663869178301557,A_g=0.6769825250482321,K_g=0.48807660346025405,S_h=0.5054717820372145,B_h=-4.819116876645424,E_h=1.0506526590391974,L_h=0.3245487300111034,A_h=1.760944788576982,K_h=-1.2591822186594228,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.677)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.887, MAE_h(kcal/mol): 0.677)"""),
+)
+
+entry(
+ index = 607,
+ label = "CCC(C)=O + [O]O <=> OO + [CH2]C(=O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0031081145034265677,B_g=-2.7141096769061086,E_g=0.05390086307475366,L_g=0.20018016712163378,A_g=-0.6532978128770734,K_g=-0.9254410933952607,S_h=0.32127934541551795,B_h=-3.2028900044048747,E_h=0.3547282286210261,L_h=0.1510294413068339,A_h=-0.6844009492875426,K_h=-2.2373073189795107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5429999999999999, MAE_g(kcal/mol): 0.445, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.626)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5429999999999999, MAE_g(kcal/mol): 0.445, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.626)"""),
+)
+
+entry(
+ index = 608,
+ label = "CCC(C)=O + [O][O] <=> [O]O + C[CH]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.23451603583401592,B_g=0.26142614984835305,E_g=-0.2929031396542815,L_g=0.057221560881480636,A_g=0.14112599155652897,K_g=0.6292099254755176,S_h=0.24141399750317727,B_h=0.5886871495912201,E_h=-0.003665229367248311,L_h=0.17159137805709693,A_h=-0.26817017188409,K_h=-0.4596637454053452,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.262)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.439, MAE_h(kcal/mol): 0.262)"""),
+)
+
+entry(
+ index = 609,
+ label = "CCC(C)=O + [O][O] <=> [O]O + [CH2]C(=O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3916077665142786,B_g=0.4135918122590339,E_g=-0.28172419008417415,L_g=0.010211329017153796,A_g=0.09950364686205715,K_g=0.6462825638681602,S_h=0.4120230940898516,B_h=0.813915494208629,E_h=0.004317640194618511,L_h=0.12681693610679157,A_h=-0.44201933123141174,K_h=-0.4475464971172223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46799999999999997, MAE_h(kcal/mol): 0.28)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46799999999999997, MAE_h(kcal/mol): 0.28)"""),
+)
+
+entry(
+ index = 610,
+ label = "CCC(C)=O + [O][O] <=> [O]O + [CH2]CC(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.42233704952928836,B_g=0.35734520238924133,E_g=-0.32701176414589433,L_g=0.03513488871444231,A_g=-0.007850921304645882,K_g=0.734328703728199,S_h=0.39286860541661195,B_h=0.8177786459617086,E_h=0.02333285015190275,L_h=0.1816780892757643,A_h=-0.7256934233389621,K_h=-0.39660713937120523,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.34)"""),
+)
+
+entry(
+ index = 611,
+ label = "CCC(C)=O + [O] <=> [OH] + C[CH]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.29451584057587077,B_g=0.30031423343485764,E_g=-0.3296507292903131,L_g=0.07233696679201267,A_g=-0.18656017479293904,K_g=1.0085831563619212,S_h=0.3271876951555222,B_h=0.7028223920873328,E_h=0.07526181982707683,L_h=0.11796907241425413,A_h=-1.0112587738000125,K_h=0.04569807975085194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.23)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.23)"""),
+)
+
+entry(
+ index = 612,
+ label = "CCC(C)=O + [O] <=> [OH] + [CH2]C(=O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12417797096237278,B_g=0.42070968769023015,E_g=-0.38267193731692717,L_g=0.11432583442320932,A_g=-0.33928295206744163,K_g=0.7924885633276952,S_h=0.12348157738259559,B_h=0.9324270205692358,E_h=0.026470286490267305,L_h=0.12927997024158241,A_h=-1.1090470933181973,K_h=-0.12252861774711103,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.22)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.22)"""),
+)
+
+entry(
+ index = 613,
+ label = "CCC(C)=O + [O] <=> [OH] + [CH2]CC(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8350052239877757,B_g=0.5720396778051784,E_g=-0.0247402982289261,L_g=-0.13145711648572792,A_g=0.08415366627202123,K_g=2.900002779954209,S_h=0.9375876635183213,B_h=0.9544257272314602,E_h=0.29303508791150246,L_h=-0.07693316441854205,A_h=-0.6479612389183599,K_h=2.081439774907909,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.228)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.162, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.228)"""),
+)
+
+entry(
+ index = 614,
+ label = "CCC(C)O + C[CH2] <=> CC + CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2866355974362869,B_g=-1.6358578407315318,E_g=0.060784163826446,L_g=0.23848181400937862,A_g=-0.016933359676687198,K_g=-0.3829285033726346,S_h=0.04047879313189035,B_h=-3.6537132165764175,E_h=0.25363387221358313,L_h=0.40600478746882995,A_h=0.2569252481853721,K_h=-2.04931037427461,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.384)"""),
+)
+
+entry(
+ index = 615,
+ label = "CCC(C)O + C[CH2] <=> CC + CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.44908589345146654,B_g=-0.44635896280223386,E_g=-0.32556033331646395,L_g=0.042311407815514505,A_g=-0.2703473181282354,K_g=-0.09039188665507784,S_h=1.1832093443351,B_h=-0.6383876598111073,E_h=-0.02463034134790865,L_h=-0.07361979707054957,A_h=-0.5236659806162351,K_h=-1.1709528173310215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.36700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.461, MAE_h(kcal/mol): 0.36700000000000005)"""),
+)
+
+entry(
+ index = 616,
+ label = "CCC(C)O + C[O] <=> CO + CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6850753514911163,B_g=-1.7629020210590927,E_g=-0.23589416207610128,L_g=0.43909447819634767,A_g=-0.4238837763222672,K_g=-1.0582909970405427,S_h=-0.4001330900224981,B_h=-3.726064844285899,E_h=-0.08750368591368618,L_h=0.5764819357982833,A_h=-0.302667310688631,K_h=-2.8181801995597575,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.41)"""),
+)
+
+entry(
+ index = 617,
+ label = "CCC(C)O + C[O] <=> CO + CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2021227386862754,B_g=1.0479110674724956,E_g=-0.36584853452125743,L_g=0.017116621145049613,A_g=-1.3560395699183267,K_g=0.5040936557951292,S_h=0.43974688902371784,B_h=0.8472984032855266,E_h=0.044290631673828594,L_h=-0.12060803755867291,A_h=-1.3819307501685687,K_h=-0.46461913550986483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.703, MAE_g(kcal/mol): 0.452, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.703, MAE_g(kcal/mol): 0.452, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.469)"""),
+)
+
+entry(
+ index = 618,
+ label = "CCC(C)O + C[O] <=> CO + [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7202835447929036,B_g=-1.5355405129499455,E_g=-0.20366946547925416,L_g=0.3403238772077402,A_g=0.12482305133100847,K_g=-0.5124650396699243,S_h=-0.36788640204944756,B_h=-3.6640345024745877,E_h=-0.18430239350271405,L_h=0.5383195676264939,A_h=1.129704326032009,K_h=-2.223745970320692,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.413)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.556, MAE_h(kcal/mol): 0.413)"""),
+)
+
+entry(
+ index = 619,
+ label = "CCC(C)O + [CH2]O <=> CO + CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1698019353097053,B_g=0.7180404244201476,E_g=0.16006789692646825,L_g=0.1927397515061197,A_g=-0.7152695110185079,K_g=0.2002021584978372,S_h=-0.950701854194336,B_h=-1.1726168314637522,E_h=0.4556393235601065,L_h=0.36806966351780995,A_h=0.17895848908526604,K_h=-1.4034969597654576,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.823, MAE_g(kcal/mol): 0.513, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9079999999999999, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.823, MAE_g(kcal/mol): 0.513, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9079999999999999, MAE_h(kcal/mol): 0.6409999999999999)"""),
+)
+
+entry(
+ index = 620,
+ label = "CCC(C)O + [CH2]O <=> CO + CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32182179936187066,B_g=-2.066690891934102,E_g=0.08883049894463006,L_g=0.3960207026724455,A_g=-0.3259488476293923,K_g=-1.1784958593688186,S_h=0.27770709869767,B_h=-4.495257209755364,E_h=0.1599212877517783,L_h=0.4771395590283852,A_h=0.056642454641455404,K_h=-2.9513892956830303,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.727)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.727)"""),
+)
+
+entry(
+ index = 621,
+ label = "CCC(C)O + [CH2]O <=> CO + [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23161317417515528,B_g=-0.48309189152079635,E_g=-0.08718114572936832,L_g=0.10074982484692158,A_g=0.953890603743842,K_g=0.20080325611406596,S_h=0.17495605861623087,B_h=-1.185987588195474,E_h=0.13641250659024765,L_h=0.08839800187929477,A_h=1.8681160952753224,K_h=-0.8872274120123296,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.255)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.255)"""),
+)
+
+entry(
+ index = 622,
+ label = "CCC(C)O + [CH2]O <=> CO + [CH2]CC(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.389635873114699,B_g=-0.08111152589720512,E_g=-0.6122765657988304,L_g=0.19805433408862977,A_g=-0.8965077727702024,K_g=0.2497633900017689,S_h=0.4162820906145942,B_h=-1.3711623062875933,E_h=-0.4285679394536105,L_h=0.16849792447113934,A_h=-0.29652438626912286,K_h=-0.9357697097521663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2990000000000002, MAE_g(kcal/mol): 0.847, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.226, MAE_h(kcal/mol): 0.898)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.2990000000000002, MAE_g(kcal/mol): 0.847, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.226, MAE_h(kcal/mol): 0.898)"""),
+)
+
+entry(
+ index = 623,
+ label = "CCC(C)O + [CH3] <=> C + CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2760284236474703,B_g=-1.7449057448659033,E_g=-0.035017601374690364,L_g=0.2504671140402806,A_g=0.4082552383003204,K_g=0.025048177495774957,S_h=0.22047087689872039,B_h=-4.032771237737237,E_h=-0.07601685707672998,L_h=0.4212154893429105,A_h=1.0846513266497926,K_h=-1.572508016348012,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.389)"""),
+)
+
+entry(
+ index = 624,
+ label = "CCC(C)O + [CH3] <=> C + CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33506793829510606,B_g=-0.3217118424808532,E_g=-0.39992050671919777,L_g=0.08998138096594603,A_g=-0.21212881485886326,K_g=0.24555570668816784,S_h=0.8498347420076625,B_h=-0.3626451240542824,E_h=-0.10901125184069925,L_h=0.005299921665041058,A_h=-0.646561121300071,K_h=-0.7534978533189078,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33399999999999996, MAE_h(kcal/mol): 0.256)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33399999999999996, MAE_h(kcal/mol): 0.256)"""),
+)
+
+entry(
+ index = 625,
+ label = "CCC(C)O + [CH3] <=> C + C[CH]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24559968944057484,B_g=0.35452297577646014,E_g=-0.20281913226605255,L_g=0.12602524656346595,A_g=-0.6309179223606551,K_g=0.2338562945479112,S_h=-0.3413354805131007,B_h=0.7023165904346523,E_h=0.15241489800765376,L_h=0.1011310087011154,A_h=-1.2137700267992162,K_h=-0.7044350930089219,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.204)"""),
+)
+
+entry(
+ index = 626,
+ label = "CCC(C)O + [CH3] <=> C + [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31107534685709864,B_g=0.18238914377301046,E_g=-0.17694994339201398,L_g=0.1455975713845719,A_g=0.17993344009695408,K_g=0.30784994501392016,S_h=-0.4723234476398209,B_h=0.4409197624212373,E_h=0.078113368274796,L_h=0.20621313466012448,A_h=0.08128012644809854,K_h=-0.7252316044386888,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.179)"""),
+)
+
+entry(
+ index = 627,
+ label = "CCC(C)O + [CH3] <=> C + [CH2]CC(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21210682348265975,B_g=-0.5576206654744236,E_g=-0.2417438681462296,L_g=0.10129960925200883,A_g=0.2282411631572868,K_g=0.3307063153480806,S_h=0.6815933835922304,B_h=-0.9112053425328681,E_h=0.027027401354089046,L_h=0.0612093304330468,A_h=0.34994876952613424,K_h=-0.690250655357671,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.19399999999999998)"""),
+)
+
+entry(
+ index = 628,
+ label = "CCC(C)O + [CH]=O <=> C=O + CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3006880868303169,B_g=-1.6904184450923903,E_g=-0.33167393590103417,L_g=0.3645657042427205,A_g=0.05436268197502695,K_g=-0.6025270556819499,S_h=0.0707829095402994,B_h=-3.457249592033173,E_h=-0.19455037481354037,L_h=0.5126996143494283,A_h=-0.06384829557746557,K_h=-2.1679611793511726,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.37200000000000005)"""),
+)
+
+entry(
+ index = 629,
+ label = "CCC(C)O + [CH]=O <=> C=O + C[CH]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05287459885192414,B_g=0.16860055089342232,E_g=-0.1275793038151792,L_g=0.06425147080786289,A_g=0.666118785203708,K_g=0.5777134528656788,S_h=-0.12113583058755668,B_h=0.21084598458032633,E_h=0.07827463836695493,L_h=0.14400686183918615,A_h=0.827938661767721,K_h=-0.3202677421101574,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.14800000000000002)"""),
+)
+
+entry(
+ index = 630,
+ label = "CCC(C)O + [CH]=O <=> C=O + [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.035442767981291166,B_g=0.3048737787677145,E_g=-0.1087473553262574,L_g=0.03431387733617869,A_g=0.8173681402725769,K_g=0.8901229432124559,S_h=-0.033617483756401514,B_h=0.4053963593938667,E_h=0.09668142024927595,L_h=0.14265072697330428,A_h=1.027708323200223,K_h=0.06334982438351981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.187)"""),
+)
+
+entry(
+ index = 631,
+ label = "CCC(C)O + [CH]=O <=> C=O + [CH2]CC(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.121539005817954,B_g=-1.8375407518937372,E_g=-0.025180125752995896,L_g=0.23379765087803528,A_g=1.2249123240756512,K_g=0.24219835658776842,S_h=0.3366953001341644,B_h=-4.160130627790382,E_h=-0.07135468532159012,L_h=0.48312121335573444,A_h=2.466127588376822,K_h=-1.3320396480215846,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)"""),
+)
+
+entry(
+ index = 632,
+ label = "CCC(C)O + [H] <=> [H][H] + CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4485874222575208,B_g=-1.540877086908659,E_g=-0.1379958856768989,L_g=0.36084916166433073,A_g=-0.44440906077885767,K_g=-0.009426969932562656,S_h=-0.16415096244158286,B_h=-3.394522856642085,E_h=0.04547816598881704,L_h=0.5365162747778077,A_h=-0.5159323466513412,K_h=-1.9856966533766485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.42)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.536, MAE_h(kcal/mol): 0.42)"""),
+)
+
+entry(
+ index = 633,
+ label = "CCC(C)O + [H] <=> [H][H] + CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11935452911507399,B_g=1.2256453699491008,E_g=-0.3713170567371919,L_g=0.06020505758642075,A_g=-0.9678331362568545,K_g=1.3022340028071213,S_h=0.06914088678377214,B_h=2.1184366001409134,E_h=0.05673042014626936,L_h=0.0338520584359054,A_h=-2.0971342870584664,K_h=0.364602356536393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.579, MAE_h(kcal/mol): 0.406)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.205, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.579, MAE_h(kcal/mol): 0.406)"""),
+)
+
+entry(
+ index = 634,
+ label = "CCC(C)O + [H] <=> [H][H] + C[CH]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10676080100920882,B_g=-0.8630882113996323,E_g=-0.2794957306288872,L_g=0.1928790302220751,A_g=0.1356134865881875,K_g=0.6733099652222493,S_h=0.4635708799108319,B_h=-1.5584335355777785,E_h=-0.07447013028375118,L_h=0.2805952994390617,A_h=0.03266452412091695,K_h=-0.7885814288222086,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.281)"""),
+)
+
+entry(
+ index = 635,
+ label = "CCC(C)O + [H] <=> [H][H] + [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2183010611133094,B_g=0.575103809556198,E_g=-0.21564010459268712,L_g=0.11824762984616499,A_g=0.03787648028114405,K_g=1.157882609407414,S_h=-0.3340416740722766,B_h=1.039224473872117,E_h=0.009646883694597555,L_h=0.1912443379242824,A_h=-0.027511211630565822,K_h=-0.004171031019928577,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.361, MAE_h(kcal/mol): 0.233)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.361, MAE_h(kcal/mol): 0.233)"""),
+)
+
+entry(
+ index = 636,
+ label = "CCC(C)O + [OH] <=> O + CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5712626491793218,B_g=-2.9281370805772067,E_g=0.014543630129241298,L_g=0.4692446549713323,A_g=-0.20125041409687028,K_g=-0.989567946404637,S_h=-0.28407726733794764,B_h=-5.472348715393887,E_h=0.2739099210732008,L_h=0.6237267423421142,A_h=-0.022387220975152684,K_h=-2.9410166965737177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7859999999999999, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7859999999999999, MAE_h(kcal/mol): 0.596)"""),
+)
+
+entry(
+ index = 637,
+ label = "CCC(C)O + [OH] <=> O + CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8577736288171223,B_g=-2.650855148486137,E_g=0.21031819155144257,L_g=0.10302959751335003,A_g=1.3140726936633336,K_g=-0.033808075683498424,S_h=1.8839205643068975,B_h=-4.721871011073592,E_h=0.7733560660306591,L_h=0.05104198416829998,A_h=1.5998066446752772,K_h=-1.4121542315308984,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.469, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.648)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.469, MAE_g(kcal/mol): 0.318, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.96, MAE_h(kcal/mol): 0.648)"""),
+)
+
+entry(
+ index = 638,
+ label = "CCC(C)O + [OH] <=> O + C[CH]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011259584616186811,B_g=-2.739854247981661,E_g=0.20670427539533576,L_g=0.26470286490267303,A_g=0.8837747659483819,K_g=-0.16464210317679412,S_h=0.554571194640873,B_h=-5.542164004381234,E_h=0.30345900023195665,L_h=0.42011592053273594,A_h=1.9018655272889453,K_h=-1.7994736796854962,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.5770000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.5770000000000001)"""),
+)
+
+entry(
+ index = 639,
+ label = "CCC(C)O + [OH] <=> O + [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20798710567387269,B_g=-0.10440039329670088,E_g=0.9825453669369892,L_g=-0.17741909275102177,A_g=0.5574154126298576,K_g=1.4392842593072703,S_h=0.3660757787420268,B_h=-0.577200320754264,E_h=1.2984368251826524,L_h=-0.16233300867542771,A_h=0.6398170992643342,K_h=0.670561043196813,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.306)"""),
+)
+
+entry(
+ index = 640,
+ label = "CCC(C)O + [OH] <=> O + [CH2]CC(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4736795825057027,B_g=-1.2317076593225293,E_g=0.8252996966233022,L_g=-0.13076072290595073,A_g=0.8448500300682047,K_g=1.2253961343521278,S_h=1.2329611677661283,B_h=-2.825679258845147,E_h=0.996399933945188,L_h=-0.0698739326572218,A_h=1.5066804969122323,K_h=0.15502454131713458,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41200000000000003, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.46299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41200000000000003, MAE_g(kcal/mol): 0.31, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.46299999999999997)"""),
+)
+
+entry(
+ index = 641,
+ label = "CCC(C)O + [O]O <=> OO + CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18090106064990766,B_g=-3.2536387702237946,E_g=-0.1792736988108494,L_g=0.37157362279289924,A_g=-0.3450666840089595,K_g=-1.3569265554252006,S_h=0.639003418344805,B_h=-5.366108376954827,E_h=0.08468145930090498,L_h=0.4592752310924169,A_h=-0.35483085504330897,K_h=-3.1793738927846094,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.813, MAE_h(kcal/mol): 0.605)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.813, MAE_h(kcal/mol): 0.605)"""),
+)
+
+entry(
+ index = 642,
+ label = "CCC(C)O + [O]O <=> OO + [CH2]CC(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1406340400051436,B_g=-0.1490795392834578,E_g=1.1936845698666954,L_g=0.31949071348430075,A_g=-0.6282056526288915,K_g=0.052075578849863996,S_h=-1.2860410194626182,B_h=-0.16438553712108675,E_h=1.411531142538466,L_h=0.3479182324566787,A_h=-0.7457642193540138,K_h=-0.8372630052780008,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.4769999999999999, MAE_g(kcal/mol): 1.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.506, MAE_h(kcal/mol): 1.03)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.4769999999999999, MAE_g(kcal/mol): 1.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.506, MAE_h(kcal/mol): 1.03)"""),
+)
+
+entry(
+ index = 643,
+ label = "CCC(C)O + [O][O] <=> [O]O + CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21410070825844285,B_g=-1.4380820640748129,E_g=-0.281027796504397,L_g=0.3373037282091275,A_g=-0.21816911285608848,K_g=-0.3641478680948542,S_h=0.025854527956569583,B_h=-3.145221285540589,E_h=-0.04920203902594133,L_h=0.5791868750713127,A_h=-0.3494942810845954,K_h=-2.0567947726425313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.2, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.45)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.2, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.45)"""),
+)
+
+entry(
+ index = 644,
+ label = "CCC(C)O + [O][O] <=> [O]O + CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.31524637787702725,B_g=-0.8232984813887847,E_g=-0.39838111038495344,L_g=0.21451854440630916,A_g=-0.7984482262788412,K_g=0.08566374077132752,S_h=0.6286308192354924,B_h=-1.6789169553379648,E_h=0.04064006322404927,L_h=0.37950517914362464,A_h=-1.8825717598997502,K_h=-1.5131532919747928,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.701, MAE_h(kcal/mol): 0.523)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.701, MAE_h(kcal/mol): 0.523)"""),
+)
+
+entry(
+ index = 645,
+ label = "CCC(C)O + [O][O] <=> [O]O + C[CH]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.26252571865852753,B_g=-1.4074554074820858,E_g=-0.163857744092203,L_g=0.1716206998920349,A_g=0.42339996604579033,K_g=0.32581689937217134,S_h=0.6278391296921666,B_h=-3.3056557054037827,E_h=-0.08663869178301557,L_h=0.4770296021473677,A_h=0.6808823290949843,K_h=-1.4043472929786593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.451)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.585, MAE_h(kcal/mol): 0.451)"""),
+)
+
+entry(
+ index = 646,
+ label = "CCC(C)O + [O][O] <=> [O]O + [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6519270170937225,B_g=0.9714470524129614,E_g=-0.1213117615971846,L_g=-0.11528612451742837,A_g=-0.532609140272321,K_g=1.3252443127747062,S_h=0.70541004402061,B_h=1.5886130341877012,E_h=0.2339369295939907,L_h=-0.02534872630388932,A_h=-1.6472640345224083,K_h=0.4570394411783954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.4)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.124, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.612, MAE_h(kcal/mol): 0.4)"""),
+)
+
+entry(
+ index = 647,
+ label = "CCC(C)O + [O] <=> [OH] + CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17532991201169024,B_g=-1.3381899028998274,E_g=-0.06872305063590584,L_g=0.29809310443830517,A_g=-0.7665753917012497,K_g=0.1625822442724006,S_h=0.07307734312419682,B_h=-2.9793256739201963,E_h=0.22630592205137973,L_h=0.46543281642939405,A_h=-1.103827806699236,K_h=-1.5446156208632522,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.445)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.215, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.445)"""),
+)
+
+entry(
+ index = 648,
+ label = "CCC(C)O + [O] <=> [OH] + CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6869079661747405,B_g=1.7834566273506214,E_g=-0.28461239082556583,L_g=-0.15759020187420839,A_g=-0.632581936493386,K_g=1.7957058238959651,S_h=0.8326228248990643,B_h=2.714138998741047,E_h=0.03804508083203747,L_h=-0.1992565293210872,A_h=-1.8734599996927708,K_h=1.2275879415137425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.522, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.223, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.522, MAE_h(kcal/mol): 0.414)"""),
+)
+
+entry(
+ index = 649,
+ label = "CCC(C)O + [O] <=> [OH] + C[CH]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.26712191628505694,B_g=-1.4476703040995345,E_g=-0.11067526597343,L_g=0.16890843016027116,A_g=0.3683775427846588,K_g=0.6874430896623588,S_h=0.7336909538182979,B_h=-3.418698709548455,E_h=-0.062118307316124374,L_h=0.3785522195081401,A_h=0.6032747624728686,K_h=-0.8334511667360625,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.39)"""),
+)
+
+entry(
+ index = 650,
+ label = "CCC(C)O + [O] <=> [OH] + [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14693904533298477,B_g=-1.355174575787656,E_g=-0.13932269870784278,L_g=0.21098526329628176,A_g=0.07037240385116757,K_g=0.5407532799263468,S_h=0.5732931862487772,B_h=-3.19778067466693,E_h=-0.02249717785617013,L_h=0.403747006178605,A_h=0.06305660603413994,K_h=-0.911659830974407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.384)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.384)"""),
+)
+
+entry(
+ index = 651,
+ label = "CCC(C)O + [O] <=> [OH] + [CH2]CC(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9614116544054354,B_g=-0.9124955032701394,E_g=0.05932540253828116,L_g=-0.038536221567248743,A_g=0.14760611707782398,K_g=1.3535985271597393,S_h=1.5545630533659642,B_h=-2.1832378553538634,E_h=0.3063618618908173,L_h=0.06714700200798907,A_h=-0.5332029074298154,K_h=0.3041773851879373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.451, MAE_h(kcal/mol): 0.35700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.451, MAE_h(kcal/mol): 0.35700000000000004)"""),
+)
+
+entry(
+ index = 652,
+ label = "CCC(C)O[O] + C=O <=> CCC(C)OO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6634358373068823,B_g=0.044862407455119324,E_g=-0.5810781334248127,L_g=0.32638134469472757,A_g=0.08410968351961425,K_g=-0.8916770004641691,S_h=-0.6921345832524366,B_h=0.4033365004894731,E_h=-0.3966364612061432,L_h=0.3010692706845108,A_h=0.36226394020008856,K_h=-1.86822605215634,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.198)"""),
+)
+
+entry(
+ index = 653,
+ label = "CCC(C)O[O] + CC=O <=> CCC(C)OO + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5787470475472428,B_g=0.12506495646924687,E_g=-0.619694990038141,L_g=0.30758604849947824,A_g=0.022050019873365842,K_g=-0.9694751590133818,S_h=-0.6255227047320658,B_h=0.5052298768989761,E_h=-0.3911606085314743,L_h=0.29903873361505523,A_h=0.13088534070443716,K_h=-1.932184304614823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.165, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.223)"""),
+)
+
+entry(
+ index = 654,
+ label = "CCC(CO)O[O] + OO <=> CCC(CO)OO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6557901688468023,B_g=-1.340059169877124,E_g=0.04607193314631127,L_g=0.30911811437498804,A_g=-0.6741236461417784,K_g=-0.5091443418631975,S_h=-0.257159822864876,B_h=-3.7842540257203328,E_h=0.26635221811793475,L_h=0.42551113816132535,A_h=-0.05367361885398427,K_h=-2.4719406421532786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.42700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.149, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.555, MAE_h(kcal/mol): 0.42700000000000005)"""),
+)
+
+entry(
+ index = 655,
+ label = "CCC(O)CO[O] + OO <=> CCC(O)COO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46818906891356477,B_g=-1.4251071521147538,E_g=0.32347848303586696,L_g=0.21067005357069846,A_g=-0.8028245101433354,K_g=0.2878964363386204,S_h=0.006524108273701994,B_h=-4.034728470219347,E_h=0.5548277606965804,L_h=0.32182912982060524,A_h=-0.11210470542665683,K_h=-1.6315841832893199,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.423)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.423)"""),
+)
+
+entry(
+ index = 656,
+ label = "CCC(O)CO[O] + [O]O <=> CCC(O)COO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6476020464403696,B_g=-2.616358009681596,E_g=0.1007058420945146,L_g=0.3630849515783522,A_g=0.6713673936576077,K_g=-1.204555640169954,S_h=-0.4848951843694826,B_h=-3.4928829519415614,E_h=0.2607957303971863,L_h=0.28233994861787187,A_h=1.3752966850138493,K_h=-2.2167453822292478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.531)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.531)"""),
+)
+
+entry(
+ index = 657,
+ label = "CCC + CC(=O)O[O] <=> CC(=O)OO + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.38914473237948766,B_g=-0.051921639216439566,E_g=0.22606401691314132,L_g=-0.16442951987349372,A_g=0.4917931460386439,K_g=0.8580668471665021,S_h=0.8483100065908872,B_h=-0.6308519482320448,E_h=0.3072708387738949,L_h=-0.1955546476601664,A_h=0.4421879317823052,K_h=0.31466727163700203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.353, MAE_h(kcal/mol): 0.282)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.353, MAE_h(kcal/mol): 0.282)"""),
+)
+
+entry(
+ index = 658,
+ label = "CCC + CC(=O)O[O] <=> CC(=O)OO + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5100166664526025,B_g=0.0436088990115204,E_g=0.7241980097571248,L_g=-0.34925237594635705,A_g=-0.05291858160433112,K_g=1.3515386682553456,S_h=0.955913810354563,B_h=-0.5250147850233826,E_h=0.765886328580207,L_h=-0.3349139986616817,A_h=-0.19166217407214867,K_h=0.658634386835787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.34700000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45, MAE_h(kcal/mol): 0.34700000000000003)"""),
+)
+
+entry(
+ index = 659,
+ label = "CCC + C[O] <=> CO + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02931450447925199,B_g=-0.22963395031684117,E_g=0.04673900489115046,L_g=0.0018546060598276454,A_g=1.0409398012159894,K_g=0.6743508903625477,S_h=0.18019000615266148,B_h=-0.5161229385784382,E_h=0.1223966694898901,L_h=0.04176895386916175,A_h=1.727202687022094,K_h=-0.1891771485611543,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.175)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.175)"""),
+)
+
+entry(
+ index = 660,
+ label = "CCC + C[O] <=> CO + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04458385002320846,B_g=-0.22226683928867205,E_g=-0.014221089944923448,L_g=0.037920463033551025,A_g=0.8797356831856741,K_g=0.5231748398810239,S_h=0.09207056170527757,B_h=-0.462332032384702,E_h=0.06454468915724276,L_h=0.0794401813057399,A_h=1.4733708924226794,K_h=-0.4001330900224981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.142, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.147)"""),
+)
+
+entry(
+ index = 661,
+ label = "CCC + [CH2]C=C <=> C=CC + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06703704512697162,B_g=-0.16019984518368918,E_g=-0.19090713682249552,L_g=0.05257405004380978,A_g=0.49550968861703365,K_g=0.09609498355051622,S_h=0.18585645075442736,B_h=-0.1970720526182072,E_h=-0.01703598609897015,L_h=0.11155492102156958,A_h=0.35432505339062875,K_h=-0.9963192988991084,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)"""),
+)
+
+entry(
+ index = 662,
+ label = "CCC + [CH2]C=C <=> C=CC + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07213904440618125,B_g=-0.15276676002690961,E_g=-0.21957656093311184,L_g=0.0640242265870935,A_g=0.492474878700952,K_g=0.1612041180303152,S_h=0.1753372424704247,B_h=-0.15325057030338637,E_h=-0.027855743191087162,L_h=0.13713089154622832,A_h=0.3347967113219297,K_h=-0.9247300388980144,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)"""),
+)
+
+entry(
+ index = 663,
+ label = "CCC + [OH] <=> O + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6730167468728694,B_g=-1.953735853294243,E_g=0.37545143546344795,L_g=-0.03679890284717304,A_g=1.694655450240929,K_g=0.9131259227213062,S_h=1.3158100123834093,B_h=-3.508394202623756,E_h=0.5655302304489455,L_h=-0.010064719842463862,A_h=2.379283643749241,K_h=-0.15465801838040977,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.469)"""),
+)
+
+entry(
+ index = 664,
+ label = "CCC + [OH] <=> O + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2713076082224545,B_g=-1.29970499454372,E_g=0.5148694301348392,L_g=-0.037979106703427,A_g=1.1939044836287303,K_g=0.9753102041660411,S_h=0.4906789163110004,B_h=-2.2707122194326117,E_h=0.7260599462756869,L_h=0.02422716611751134,A_h=1.9259387537730321,K_h=-0.06804864843233215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.402)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.402)"""),
+)
+
+entry(
+ index = 665,
+ label = "CCC + [O]OC=O <=> O=COO + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4028746815891998,B_g=0.5178749182159829,E_g=0.4066205460025276,L_g=-0.36524010644629423,A_g=-0.996062732843401,K_g=2.0605186456796556,S_h=0.8098764114459214,B_h=-0.03004021989396716,E_h=0.5453861298465487,L_h=-0.3237057272566363,A_h=-1.2305567773012136,K_h=1.333549722520891,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6940000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6940000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.557)"""),
+)
+
+entry(
+ index = 666,
+ label = "CCC + [O]OC=O <=> O=COO + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6803545360661005,B_g=-0.15811066444435765,E_g=0.17951560394908778,L_g=-0.20726872071789199,A_g=0.3437838537304226,K_g=1.3082009962170016,S_h=1.054339879782649,B_h=-0.6378305449472856,E_h=0.32633736194232066,L_h=-0.15419619948013646,A_h=0.029395139525331453,K_h=0.5718930686304885,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.237)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.237)"""),
+)
+
+entry(
+ index = 667,
+ label = "CCC + [O]O <=> OO + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.33421027462317,B_g=-1.7948994734351704,E_g=0.4923502609024656,L_g=-0.06266076126247713,A_g=0.4279888332135853,K_g=0.44903458024032505,S_h=0.7201589269944172,B_h=-2.5787234345386905,E_h=0.5899699798697571,L_h=-0.07109078880714824,A_h=0.43529730057187843,K_h=-0.4852103940950659,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.336, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.336, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41700000000000004)"""),
+)
+
+entry(
+ index = 668,
+ label = "CCC + [O]O <=> OO + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9133018537309342,B_g=-3.0484885520801726,E_g=0.36244720166845096,L_g=-0.022218620424259265,A_g=0.49532642714867126,K_g=0.16871050777443974,S_h=1.519633417496088,B_h=-4.0287174940570605,E_h=0.6159931083772202,L_h=-0.07156726862489052,A_h=0.3800256417137739,K_h=-0.8583820568920854,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.435, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.435, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.586)"""),
+)
+
+entry(
+ index = 669,
+ label = "CCC + [O][O] <=> [O]O + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6883007533342949,B_g=0.218191104232292,E_g=-0.012117248288122917,L_g=-0.11360011900849415,A_g=0.206235126036328,K_g=1.3864609736664877,S_h=0.7838826047733963,B_h=0.3636933796533154,E_h=0.29536617378907243,L_h=0.03371277971994996,A_h=-0.31241682080551153,K_h=0.3358816192146352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.504, MAE_h(kcal/mol): 0.319)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.504, MAE_h(kcal/mol): 0.319)"""),
+)
+
+entry(
+ index = 670,
+ label = "CCC + [O][O] <=> [O]O + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6178403839783132,B_g=0.2212992187357185,E_g=-0.04437126671990805,L_g=-0.08518726095358524,A_g=0.17832073917536484,K_g=1.3344293775690308,S_h=0.6952060454621906,B_h=0.40781541077625055,E_h=0.2627602933380314,L_h=0.06658255668543281,A_h=-0.3077913013440442,K_h=0.29155433524713414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.325)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.325)"""),
+)
+
+entry(
+ index = 671,
+ label = "CCC + [O] <=> [OH] + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8936049111113417,B_g=0.08076699433668379,E_g=0.12615719482068688,L_g=-0.2109925937550163,A_g=0.5263269371368574,K_g=2.0882937538246633,S_h=1.2444919793554916,B_h=-0.13727017026218374,E_h=0.30912544483372256,L_h=-0.18844410268770465,A_h=0.2430413593422355,K_h=1.3961298487372886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23600000000000002)"""),
+)
+
+entry(
+ index = 672,
+ label = "CCC + [O] <=> [OH] + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7029396794270846,B_g=0.14312720679104654,E_g=0.08509929544877129,L_g=-0.14376495670094777,A_g=0.42341462696325943,K_g=1.8848808544011164,S_h=0.9599602235760052,B_h=0.05266934600735823,E_h=0.28203206935102304,L_h=-0.09131552445562442,A_h=0.14722493322363017,K_h=1.1051619501889143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.153, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.265, MAE_h(kcal/mol): 0.205)"""),
+)
+
+entry(
+ index = 673,
+ label = "CCC=CO + [CH3] <=> C + C[CH]C=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5090490458996489,B_g=-0.8519532445819319,E_g=-0.06367969502657216,L_g=0.23947875639727018,A_g=0.3325609214079082,K_g=-0.05165041224326321,S_h=-0.3209641356899346,B_h=-1.7804804611044156,E_h=0.08722512848177531,L_h=0.334166291870763,A_h=0.5615351304386448,K_h=-1.4382360037082373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.258)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16699999999999998, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.258)"""),
+)
+
+entry(
+ index = 674,
+ label = "CCC=CO + [H] <=> [H][H] + C[CH]C=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1439482181693102,B_g=0.34908377539546365,E_g=-0.22160709800256737,L_g=0.07688185120740057,A_g=-0.10428310595694894,K_g=1.1801305516666112,S_h=0.06899427760908221,B_h=0.838699775189962,E_h=0.11920791994038409,L_h=0.11555735149060475,A_h=-0.2823032963241994,K_h=0.07870713543229024,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.23600000000000002)"""),
+)
+
+entry(
+ index = 675,
+ label = "CCC=CO + [OH] <=> O + C[CH]C=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.540474722494436,B_g=1.397449331309498,E_g=1.6082953158898246,L_g=-0.2909532376309054,A_g=3.6480101196809787,K_g=2.533985644882058,S_h=-0.6084720577156266,B_h=-0.5845527708649642,E_h=1.7827968860645167,L_h=-0.012315170673954325,A_h=5.474327939252201,K_h=1.4241468620205346,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.607, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.95, MAE_h(kcal/mol): 0.789)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.607, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.95, MAE_h(kcal/mol): 0.789)"""),
+)
+
+entry(
+ index = 676,
+ label = "CCC=CO + [O][O] <=> [O]O + C[CH]C=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17607761880260886,B_g=2.3138299777089206,E_g=-0.2306822059158742,L_g=-0.13118588951255153,A_g=-0.10987624597136987,K_g=1.6559213062878486,S_h=-0.2382692307060782,B_h=3.4928169778129505,E_h=-0.040464132214421356,L_h=0.058504391160017544,A_h=-0.88132639273106,K_h=0.7763542236530683,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.88, MAE_h(kcal/mol): 0.6729999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.88, MAE_h(kcal/mol): 0.6729999999999999)"""),
+)
+
+entry(
+ index = 677,
+ label = "CCC=CO + [O] <=> [OH] + C[CH]C=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4463882846371718,B_g=-1.2745395297081932,E_g=0.34115221904473825,L_g=0.21898279377561758,A_g=0.31296660521059877,K_g=0.614013884518906,S_h=-0.5764159616696729,B_h=-3.0994352402849237,E_h=0.5072091007572903,L_h=0.48378095464183907,A_h=0.8575830368900252,K_h=-0.9275156132171232,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.516)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.516)"""),
+)
+
+entry(
+ index = 678,
+ label = "CCC=O + CC(=O)O[O] <=> CC(=O)OO + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11288906451124799,B_g=-0.20735668622270592,E_g=-0.5106104336100967,L_g=0.1885907118623946,A_g=0.2908652721260915,K_g=-0.5421973802970427,S_h=0.02393394776813147,B_h=-0.12342293371271962,E_h=-0.29102654221825036,L_h=0.14743751652693057,A_h=0.2693063929879369,K_h=-1.331453211322825,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.135)"""),
+)
+
+entry(
+ index = 679,
+ label = "CCC=O + CCO[O] <=> CCOO + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5067692732332204,B_g=-0.14034163247193784,E_g=-0.6160297606708927,L_g=0.29894343765150677,A_g=0.08994472867227356,K_g=-0.9373824106737556,S_h=-0.5267447732847237,B_h=0.15533242058398342,E_h=-0.3361235243528736,L_h=0.2871560600064362,A_h=0.06414884438557994,K_h=-1.9334011607647497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.276, MAE_h(kcal/mol): 0.222)"""),
+)
+
+entry(
+ index = 680,
+ label = "CCC=O + CO[O] <=> COO + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.45816100136477345,B_g=-0.12531419206621974,E_g=-0.47694163664255373,L_g=0.27618236328089474,A_g=0.09284025987239973,K_g=-0.5410538287344611,S_h=-0.44901991932285606,B_h=0.0885519415127192,E_h=-0.2339076077590527,L_h=0.23892164153344841,A_h=0.22998581233609702,K_h=-1.3900455679876564,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.168)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.168)"""),
+)
+
+entry(
+ index = 681,
+ label = "CCC=O + C[CH2] <=> CC + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39210623770822434,B_g=0.03610983972613036,E_g=-0.3186916934822407,L_g=0.20688753686369818,A_g=-0.25841333130847494,K_g=-0.27770709869767,S_h=-0.438244144983146,B_h=0.36875139618011804,E_h=-0.02743057658448636,L_h=0.19719667041669361,A_h=-0.2519332057871799,K_h=-1.3101289068641744,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28, MAE_h(kcal/mol): 0.20199999999999999)"""),
+)
+
+entry(
+ index = 682,
+ label = "CCC=O + C[CH]C <=> CCC + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3485486519078454,B_g=-0.02545868318490677,E_g=-0.42469012678306184,L_g=0.21690094349502054,A_g=-0.08797283527269395,K_g=-0.6065807993621264,S_h=-0.410183148947493,B_h=0.3279720542401134,E_h=-0.13274727722299934,L_h=0.2176193284510012,A_h=-0.1165323025022928,K_h=-1.7180542745214424,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.298, MAE_h(kcal/mol): 0.21600000000000003)"""),
+)
+
+entry(
+ index = 683,
+ label = "CCC=O + C[O] <=> CO + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6558341515992093,B_g=0.041959545796258664,E_g=-0.377679894918735,L_g=0.2907919675387465,A_g=0.6162056916805206,K_g=-0.24203708649560948,S_h=-0.7868954233132744,B_h=0.35801227413408054,E_h=-0.13383951557443932,L_h=0.2894431631315991,A_h=1.4347540358093513,K_h=-1.1475393321330392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.166)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.166)"""),
+)
+
+entry(
+ index = 684,
+ label = "CCC=O + [CH2]C=C <=> C=CC + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41919961319092386,B_g=-0.04294915772541571,E_g=-0.40355641425150807,L_g=0.22979522040900013,A_g=-0.1022232470525554,K_g=-0.5447923626890545,S_h=-0.4855769170317908,B_h=0.2818561383413951,E_h=-0.10326417219285391,L_h=0.25341395845154824,A_h=-0.2712123122589061,K_h=-1.6561925332610252,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.221)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.08800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.221)"""),
+)
+
+entry(
+ index = 685,
+ label = "CCC=O + [CH2]CC <=> CCC + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3818875782323361,B_g=0.008342062039857155,E_g=-0.4387572770945608,L_g=0.23450137491654696,A_g=-0.10253112631940425,K_g=-0.44503948023002443,S_h=-0.4217066300781217,B_h=0.3628137246051758,E_h=-0.15339717947807632,L_h=0.22423873268825167,A_h=-0.09641752373483407,K_h=-1.4269031145047055,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21100000000000002)"""),
+)
+
+entry(
+ index = 686,
+ label = "CCC=O + [CH3] <=> C + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3440624111623335,B_g=0.04173963203422376,E_g=-0.3084510426301489,L_g=0.1988313627144864,A_g=-0.2827138020133312,K_g=0.06334982438351981,S_h=-0.36779110608589904,B_h=0.3452426150185874,E_h=-0.013422069942863315,L_h=0.18603971222278978,A_h=-0.3296507292903131,K_h=-0.9782937008709812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.188)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.267, MAE_h(kcal/mol): 0.188)"""),
+)
+
+entry(
+ index = 687,
+ label = "CCC=O + [CH]=C <=> C=C + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48999718364869216,B_g=-0.04852763682236763,E_g=-0.42629549724591653,L_g=0.2761896937396292,A_g=-0.17463351843191305,K_g=-0.28071258677881367,S_h=-0.5260337187874776,B_h=0.22267001451906937,E_h=-0.13479980566865837,L_h=0.25314273147837185,A_h=-0.09322144372659355,K_h=-1.2450710855955167,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.213)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.213)"""),
+)
+
+entry(
+ index = 688,
+ label = "CCC=O + [H] <=> [H][H] + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1759969837565294,B_g=0.323331873861177,E_g=-0.32773747956060945,L_g=0.19484359316292021,A_g=-0.5447483799366475,K_g=0.8609110651554867,S_h=-0.3052036494107669,B_h=0.9175022065858007,E_h=0.1104553522113951,L_h=0.22983920316140707,A_h=-0.8231225503791566,K_h=-0.3913365395411022,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.317)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.514, MAE_h(kcal/mol): 0.317)"""),
+)
+
+entry(
+ index = 689,
+ label = "CCC=O + [OH] <=> O + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42757832752445346,B_g=-1.5138570160133042,E_g=0.19005680360929392,L_g=0.2857779337643508,A_g=1.9347646260893658,K_g=-0.19037934379361177,S_h=-0.6920099654539502,B_h=-2.0254643920112927,E_h=0.6767846026624006,L_h=0.37257789563952537,A_h=3.037808073704011,K_h=-1.3607237330496698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.298, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49200000000000005, MAE_h(kcal/mol): 0.366)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.298, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49200000000000005, MAE_h(kcal/mol): 0.366)"""),
+)
+
+entry(
+ index = 690,
+ label = "CCC=O + [O]O <=> OO + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07756358386970875,B_g=-2.10232425184249,E_g=-0.12254327866458004,L_g=0.296245828837212,A_g=0.5350501830309085,K_g=-0.7634892685740265,S_h=-0.05209023976733299,B_h=-2.242526605598472,E_h=0.1453703271638025,L_h=0.2804486902643718,A_h=0.6170047116825806,K_h=-1.7831414176250375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49700000000000005, MAE_h(kcal/mol): 0.375)"""),
+)
+
+entry(
+ index = 691,
+ label = "CCC=O + [O][O] <=> [O]O + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06661187852037082,B_g=0.45598385512062783,E_g=-0.4699996922209855,L_g=0.18950701920420665,A_g=-0.4778726049018348,K_g=0.2827138020133312,S_h=-0.27832285723136774,B_h=1.259951916826545,E_h=-0.013444061319066806,L_h=0.3062079222573929,A_h=-0.9352345862645481,K_h=-0.9306970323078947,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.426)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.426)"""),
+)
+
+entry(
+ index = 692,
+ label = "CCC=O + [O] <=> [OH] + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21601395798814646,B_g=0.49347182108884363,E_g=-0.24887640449489482,L_g=0.06310791924528142,A_g=0.13124453318242751,K_g=0.9537439945691522,S_h=0.19548867353155594,B_h=1.053101032256519,E_h=0.055960721979147206,L_h=0.09233445821971945,A_h=0.06340846805339578,K_h=0.1228218360964909,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.281, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.281, MAE_h(kcal/mol): 0.165)"""),
+)
+
+entry(
+ index = 693,
+ label = "CCCC(O)O[O] + OO <=> CCCC(O)OO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.2014695170427308,B_g=-2.2950640033486094,E_g=-0.2716374788655068,L_g=0.5962448525464863,A_g=0.08642610847971517,K_g=-1.2815181264234339,S_h=-0.4821902450964533,B_h=-6.817451240880345,E_h=-0.4165679785052395,L_h=0.9310855466208229,A_h=1.9719520432494673,K_h=-3.801597891086152,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.23399999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9259999999999999, MAE_h(kcal/mol): 0.677)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.23399999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9259999999999999, MAE_h(kcal/mol): 0.677)"""),
+)
+
+entry(
+ index = 694,
+ label = "CCCC(O)O[O] + [O]O <=> CCCC(O)OO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9514055782328475,B_g=-4.89418077408667,E_g=0.10151952301404372,L_g=0.6572342692174981,A_g=1.020150620244957,K_g=-2.1017744674374024,S_h=-0.44862407455119324,B_h=-8.169547023999513,E_h=0.049986398110532466,L_h=0.8135196494369661,A_h=2.410738642178966,K_h=-4.173274140301334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.9890000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.9890000000000001)"""),
+)
+
+entry(
+ index = 695,
+ label = "CCCC + C[CH2] <=> CC + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02442508850334274,B_g=-0.09669608116674494,E_g=-0.18719792470284022,L_g=0.07922759800243949,A_g=0.32388165826626425,K_g=0.062066994104982905,S_h=0.050213642331301864,B_h=-0.00792422589199085,E_h=0.015137397286735526,L_h=0.10996421147618383,A_h=0.3506231717297079,K_h=-1.0212062063027245,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.099)"""),
+)
+
+entry(
+ index = 696,
+ label = "CCCC + C[CH2] <=> CC + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02912391255215508,B_g=-0.1169867909438316,E_g=-0.21881419322472417,L_g=0.09583841749480886,A_g=0.3280966720385998,K_g=0.17454555292709906,S_h=0.058196511893168684,B_h=-0.03183618228391883,E_h=-0.0027122697317637505,L_h=0.12334229866664016,A_h=0.36504951451919726,K_h=-0.7967182380174999,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.1)"""),
+)
+
+entry(
+ index = 697,
+ label = "CCCC + C[O] <=> CO + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12974178914185572,B_g=-0.21423265651566378,E_g=0.07155260770742153,L_g=-0.006201568089384142,A_g=0.8680509319628866,K_g=0.5502169021525819,S_h=0.35255108237688054,B_h=-0.5668643739386238,E_h=0.17629753256464376,L_h=0.008217444241370712,A_h=1.4246673245906842,K_h=-0.28037538567702686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.128, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.16699999999999998)"""),
+)
+
+entry(
+ index = 698,
+ label = "CCCC + C[O] <=> CO + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22204692552663718,B_g=0.04585201938427637,E_g=-0.024637671806643148,L_g=0.06435409723014585,A_g=0.6032894233903375,K_g=0.30573877289838514,S_h=-0.10486221219697418,B_h=-0.16392371822081345,E_h=0.043381654790751005,L_h=0.1034914164136233,A_h=1.2044896660413436,K_h=-0.6384976166921249,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.31, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.31, MAE_h(kcal/mol): 0.205)"""),
+)
+
+entry(
+ index = 699,
+ label = "CCCC + [CH2]C=C <=> C=CC + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11466303552499617,B_g=-0.1564979635227684,E_g=-0.1884514331464392,L_g=0.03723139991250834,A_g=0.5625174119090672,K_g=0.08735707673899624,S_h=0.24710243348114663,B_h=-0.20754727814980287,E_h=-0.018546060598276452,L_h=0.09447495217019246,A_h=0.3991654694695446,K_h=-0.9598356057775187,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14800000000000002, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.086)"""),
+)
+
+entry(
+ index = 700,
+ label = "CCCC + [CH2]C=C <=> C=CC + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08696123196733342,B_g=-0.1315597429080109,E_g=-0.15378569379100465,L_g=0.037400000463401764,A_g=0.44897593657044915,K_g=0.09501007565781072,S_h=0.21705488312844495,B_h=-0.15229761066790182,E_h=0.03504692320962836,L_h=0.0861988642589458,A_h=0.2857779337643508,K_h=-0.9130526181339612,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.147, MAE_h(kcal/mol): 0.098)"""),
+)
+
+entry(
+ index = 701,
+ label = "CCCC + [CH2]CCC <=> CCCC + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08644809985591866,B_g=-0.03333159586575614,E_g=-0.38379349750330516,L_g=0.08173461488963733,A_g=0.26162407223418443,K_g=0.09718722190195622,S_h=0.2094751887969755,B_h=0.020276048859617656,E_h=-0.16851991584734285,L_h=0.11715539149472502,A_h=0.18540196231288855,K_h=-0.7853926792727026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.156)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.122, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.156)"""),
+)
+
+entry(
+ index = 702,
+ label = "CCCC + [CH3] <=> C + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0026316346856842874,B_g=-0.13219749281791207,E_g=-0.18387722689611327,L_g=0.0829074882871568,A_g=0.33530251297461,K_g=0.4343809932300663,S_h=0.12062269847614192,B_h=-0.1326373203419819,E_h=0.00483810276476777,L_h=0.10691474064263323,A_h=0.34700192511486655,K_h=-0.591399419322984,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.127, MAE_h(kcal/mol): 0.083)"""),
+)
+
+entry(
+ index = 703,
+ label = "CCCC + [CH3] <=> C + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.027423246125751862,B_g=-0.12639176950019076,E_g=-0.18332744249102606,L_g=0.09261301565163033,A_g=0.30550419821888125,K_g=0.4751530047113365,S_h=0.09720921327815969,B_h=-0.12381144802564795,E_h=0.0027049392730292532,L_h=0.1163197191989924,A_h=0.33301540984944705,K_h=-0.5111822093913874,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.086)"""),
+)
+
+entry(
+ index = 704,
+ label = "CCCC + [CH]=C <=> C=C + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.047384085259786164,B_g=-0.2161312453278984,E_g=-0.20994433815598326,L_g=0.09749510116880508,A_g=0.4442038079342918,K_g=0.2343181134481845,S_h=0.10116766099478788,B_h=-0.33641674270225347,E_h=-0.04891615113529596,L_h=0.11852618727807589,A_h=0.5171418723425332,K_h=-0.743286524301754,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.092, MAE_h(kcal/mol): 0.069)"""),
+)
+
+entry(
+ index = 705,
+ label = "CCCC + [CH]=C <=> C=C + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07359047523561159,B_g=-0.2124440245844466,E_g=-0.19664688601160638,L_g=0.11005217698099777,A_g=0.42457283944330987,K_g=0.360160098543288,S_h=0.0657468843897002,B_h=-0.31584014503452146,E_h=-0.012278518380281843,L_h=0.1323660933688055,A_h=0.5064907158013096,K_h=-0.5398003202908623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.077)"""),
+)
+
+entry(
+ index = 706,
+ label = "CCCC + [H] <=> [H][H] + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1968448083974378,B_g=0.09327275693773504,E_g=-0.0468782836071059,L_g=0.01941838518768155,A_g=0.0468709531483714,K_g=1.439489512151836,S_h=0.32920357130750877,B_h=0.1594814602277085,E_h=0.20622046511885894,L_h=0.05934739391448465,A_h=-0.11666425075951375,K_h=0.32794273240517535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.18100000000000002)"""),
+)
+
+entry(
+ index = 707,
+ label = "CCCC + [H] <=> [H][H] + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11145962505802114,B_g=0.08864723747626765,E_g=-0.06081348566138398,L_g=0.04867424599705757,A_g=0.029717679709649305,K_g=1.43827265600191,S_h=0.2168569607426136,B_h=0.2048716607117116,E_h=0.176847316969731,L_h=0.11461172231385468,A_h=-0.12008757498852365,K_h=0.2815775809094842,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.207)"""),
+)
+
+entry(
+ index = 708,
+ label = "CCCC + [OH] <=> O + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4012326588326726,B_g=-1.4995552910223016,E_g=0.4142735449213421,L_g=-0.04222344231070054,A_g=1.415247685116856,K_g=0.7881562622156079,S_h=0.6583924816975487,B_h=-2.633826492845902,E_h=0.6411952255064196,L_h=-0.00219180716161449,A_h=2.1336546324737284,K_h=-0.23793936006302585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.42100000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.263, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.42100000000000004)"""),
+)
+
+entry(
+ index = 709,
+ label = "CCCC + [OH] <=> O + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24084222172188652,B_g=-1.1853205164506346,E_g=0.7186415220363764,L_g=-0.09796425052781287,A_g=0.9093214146381026,K_g=1.1444458785470817,S_h=0.4766997315043153,B_h=-2.1650583176923117,E_h=0.9396841747163874,L_h=-0.036710937342359085,A_h=1.6017418857811843,K_h=0.1275719733564447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.361, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.429)"""),
+)
+
+entry(
+ index = 710,
+ label = "CCCC + [O][O] <=> [O]O + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6979403065701579,B_g=0.19514414197103458,E_g=-0.02736460245587589,L_g=-0.115000236626783,A_g=0.24917695330300918,K_g=1.3160006043105061,S_h=0.7981110251770542,B_h=0.3325462604904393,E_h=0.2738292860271213,L_h=0.0275551943829728,A_h=-0.27047193592672186,K_h=0.2756765616282144,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.475, MAE_h(kcal/mol): 0.302)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.159, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.475, MAE_h(kcal/mol): 0.302)"""),
+)
+
+entry(
+ index = 711,
+ label = "CCCC + [O][O] <=> [O]O + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6020945586166147,B_g=0.2124660159606501,E_g=-0.06019039666895177,L_g=-0.08361854278440298,A_g=0.19532740343939697,K_g=1.2226911950790984,S_h=0.6830008316692537,B_h=0.3910433211917223,E_h=0.24942618889998208,L_h=0.060894120707463445,A_h=-0.2912977691914268,K_h=0.17334335769464163,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.312)"""),
+)
+
+entry(
+ index = 712,
+ label = "CCCC + [O] <=> [OH] + C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8439703750200652,B_g=0.11108577166256181,E_g=0.11544006415085281,L_g=-0.1933555100398174,A_g=0.6687504198893923,K_g=1.9826618434605672,S_h=1.1412717899150444,B_h=-0.0796674255265093,E_h=0.2632221122383047,L_h=-0.1393446900840463,A_h=0.48227821060126724,K_h=1.2258359618761976,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.249)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.249)"""),
+)
+
+entry(
+ index = 713,
+ label = "CCCC + [O] <=> [OH] + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.732584054549389,B_g=0.13593602677250538,E_g=0.059794551897288946,L_g=-0.1423721695413934,A_g=0.552181465093427,K_g=0.1602291670186272,S_h=0.9605759821097029,B_h=0.06295397961185699,E_h=0.23134194720197887,L_h=-0.05848973024254855,A_h=0.3772693892296032,K_h=-0.6725549279725961,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.217)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21100000000000002, MAE_g(kcal/mol): 0.159, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.217)"""),
+)
+
+entry(
+ index = 714,
+ label = "CCCC=O + CO[O] <=> COO + CCC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6799147085420307,B_g=-0.26332473866058764,E_g=-0.5492492815996284,L_g=0.33789016490788726,A_g=0.03100784044692071,K_g=-0.9368692785623407,S_h=-0.6682739400716501,B_h=-0.09536193767706656,E_h=-0.28725135596998463,L_h=0.29723544076636904,A_h=0.16330062922838123,K_h=-1.9072021012476588,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.215)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.215)"""),
+)
+
+entry(
+ index = 715,
+ label = "CCCC=O + C[O] <=> CO + CCC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.604345009448105,B_g=-0.10788969165432129,E_g=-0.3061419481287824,L_g=0.25631682011040885,A_g=0.7719046352012288,K_g=-0.14191035064112012,S_h=-0.6621896593220178,B_h=0.06565158842615175,E_h=-0.06895029485667523,L_h=0.2357109006077389,A_h=1.6532530193084924,K_h=-0.9783889968345296,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.08, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.127)"""),
+)
+
+entry(
+ index = 716,
+ label = "CCCC=O + [CH3] <=> C + CCC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3414674287703216,B_g=-0.06145856603001968,E_g=-0.2511635076200578,L_g=0.18604704268152428,A_g=-0.18837079810035967,K_g=0.12352556013500257,S_h=-0.3189409290792135,B_h=0.151901765896239,E_h=0.03678424192970405,L_h=0.1610795002318288,A_h=-0.2066163098905218,K_h=-0.8786727666691722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.162)"""),
+)
+
+entry(
+ index = 717,
+ label = "CCCC=O + [H] <=> [H][H] + CCC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15332387489073135,B_g=0.19748988876607348,E_g=-0.2737119986873694,L_g=0.17809349495459542,A_g=-0.4335526513930682,K_g=0.9356964051648214,S_h=-0.22994182958369005,B_h=0.6797387775324026,E_h=0.15272277727450262,L_h=0.20172689391461254,A_h=-0.6848554377290815,K_h=-0.3060686435414375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.289)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.289)"""),
+)
+
+entry(
+ index = 718,
+ label = "CCCC=O + [OH] <=> O + CCC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30861231272230777,B_g=-1.580424911781268,E_g=0.19817895188711615,L_g=0.2428800892500766,A_g=1.8665986903172818,K_g=-0.18334210340849502,S_h=-0.4581683318235079,B_h=-2.232718451811716,E_h=0.6940185111472023,L_h=0.3153563347580447,A_h=3.1434399840681073,K_h=-1.4845718333689903,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.377)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.51, MAE_h(kcal/mol): 0.377)"""),
+)
+
+entry(
+ index = 719,
+ label = "CCCC=O + [OH] <=> O + CC[CH]C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.022988318591381406,B_g=-2.166612374944025,E_g=0.44376398041022197,L_g=0.11552069919693227,A_g=0.6538109449884882,K_g=0.3520819330178728,S_h=0.5461704889311398,B_h=-4.8006881033869,E_h=0.5523720570205239,L_h=0.310254335478835,A_h=1.8191193090939475,K_h=-1.3434971550236028,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.792, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.792, MAE_h(kcal/mol): 0.606)"""),
+)
+
+entry(
+ index = 720,
+ label = "CCCC=O + [OH] <=> O + C[CH]CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16835864575518392,B_g=-2.2139231556164667,E_g=2.5407956410464054,L_g=-0.5082940086499957,A_g=-0.6026296821042328,K_g=2.2555088480172656,S_h=0.7938813504872496,B_h=-5.051573053575048,E_h=2.674136685426899,L_h=-0.30622258317486184,A_h=0.7307294484895612,K_h=0.6003719008140078,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.894, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.8320000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.894, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.8320000000000001)"""),
+)
+
+entry(
+ index = 721,
+ label = "CCCC=O + [OH] <=> O + [CH2]CCC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24532846246739842,B_g=-1.8488076669686586,E_g=0.37507025160925417,L_g=0.057258213175153116,A_g=0.3100710740104726,K_g=0.9257489726621094,S_h=0.33316934948287147,B_h=-4.760913034293521,E_h=0.5032506530406621,L_h=0.2952488864493204,A_h=1.6810867711233761,K_h=-0.8815902892455018,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.777, MAE_g(kcal/mol): 0.542, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.94, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.777, MAE_g(kcal/mol): 0.542, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.94, MAE_h(kcal/mol): 0.7190000000000001)"""),
+)
+
+entry(
+ index = 722,
+ label = "CCCC=O + [O]O <=> OO + CCC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2462887525616175,B_g=-2.038695870027059,E_g=-0.1994397907894496,L_g=0.3248786006541558,A_g=0.41757225135186554,K_g=-1.0139197303206346,S_h=-0.24515986191650505,B_h=-2.2146488710311814,E_h=0.10057389383729365,L_h=0.308040536941017,A_h=0.4844333654692093,K_h=-2.158109042812009,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.39399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.493, MAE_h(kcal/mol): 0.39399999999999996)"""),
+)
+
+entry(
+ index = 723,
+ label = "CCCC=O + [O][O] <=> [O]O + CCC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.017791023348623303,B_g=0.32185112119680875,E_g=-0.41118742179411905,L_g=0.16484735602136005,A_g=-0.35969094918428024,K_g=0.3905888327501835,S_h=-0.1697001197035968,B_h=0.9998305886329322,E_h=0.04886483792415448,L_h=0.26463689077406255,A_h=-0.7931189827788621,K_h=-0.7648527338986431,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.643, MAE_h(kcal/mol): 0.39)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.643, MAE_h(kcal/mol): 0.39)"""),
+)
+
+entry(
+ index = 724,
+ label = "CCCC=O + [O] <=> [OH] + CCC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18419243662169663,B_g=0.23053559674118426,E_g=-0.1985528052825755,L_g=0.06961736660151442,A_g=0.21712085725705546,K_g=1.6218346731724393,S_h=0.19005680360929392,B_h=0.6128190197451832,E_h=0.1375707190702981,L_h=0.100933086315284,A_h=0.22626926975770723,K_h=0.8165911116467203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.264, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.264, MAE_h(kcal/mol): 0.152)"""),
+)
+
+entry(
+ index = 725,
+ label = "CCCCO + CO[O] <=> COO + CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3092280712560055,B_g=-2.398313514623994,E_g=-0.31238749897057355,L_g=0.40752219242687077,A_g=-0.09231246684351595,K_g=-1.2762035438409238,S_h=0.37305437545726766,B_h=-4.8296947285993035,E_h=-0.1835913390054679,L_h=0.5256085521808768,A_h=0.059310741620812166,K_h=-3.1198432374017626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.634, MAE_h(kcal/mol): 0.48200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.634, MAE_h(kcal/mol): 0.48200000000000004)"""),
+)
+
+entry(
+ index = 726,
+ label = "CCCCO + C[CH2] <=> CC + CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2447640171448422,B_g=-1.7923484737955655,E_g=1.4429641495919876,L_g=-0.01651552352882089,A_g=-0.6474114545132726,K_g=0.2174214060651698,S_h=0.4070017298567214,B_h=-4.265330041089142,E_h=1.575997314705632,L_h=0.15489259305991362,A_h=-0.2483046287136041,K_h=-1.5865458448245728,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.591)"""),
+)
+
+entry(
+ index = 727,
+ label = "CCCCO + C[CH2] <=> CC + CCC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21295715669586135,B_g=-0.05596805243788171,E_g=0.20504026126260502,L_g=-0.047303450213706695,A_g=-1.052536586933963,K_g=0.2359308143697738,S_h=0.8108293710814058,B_h=-0.1310832630902686,E_h=0.4765091395772184,L_h=-0.1581693081142336,A_h=-1.7684145260274342,K_h=-0.6622116506982214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.175, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.325)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.175, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.402, MAE_h(kcal/mol): 0.325)"""),
+)
+
+entry(
+ index = 728,
+ label = "CCCCO + C[O] <=> CO + CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47208154250158246,B_g=-2.58768858557098,E_g=-0.3090081574939706,L_g=0.46073399238058166,A_g=-0.4004556302068159,K_g=-1.329591274804263,S_h=0.19260047279016426,B_h=-5.033664742886672,E_h=-0.16092556059840438,L_h=0.5668203911862167,A_h=-0.3600941244146776,K_h=-3.297482243914819,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.508)"""),
+)
+
+entry(
+ index = 729,
+ label = "CCCCO + [CH3] <=> C + CCCC[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.341782638495905,B_g=-0.21469447541593709,E_g=0.5887897760135032,L_g=0.09957695144940212,A_g=-1.6937318124403826,K_g=-0.0073157978170276285,S_h=0.5004724091802879,B_h=-2.901674124545674,E_h=0.5600690386917454,L_h=0.2244073332391451,A_h=-1.3385637562952866,K_h=-1.7793149181656307,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.935, MAE_g(kcal/mol): 0.9790000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 2.09, MAE_h(kcal/mol): 1.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.935, MAE_g(kcal/mol): 0.9790000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 2.09, MAE_h(kcal/mol): 1.177)"""),
+)
+
+entry(
+ index = 730,
+ label = "CCCCO + [CH3] <=> C + C[CH]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2400358712610919,B_g=-2.3447058698986205,E_g=-0.07056299577826448,L_g=0.19386131169249765,A_g=0.8142307039342123,K_g=0.005578479096951929,S_h=1.0621688097110915,B_h=-4.935487909055558,E_h=-0.13486577979726885,L_h=0.3731643323382851,A_h=1.4955601910120009,K_h=-1.7474200922118357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.49200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.49200000000000005)"""),
+)
+
+entry(
+ index = 731,
+ label = "CCCCO + [CH3] <=> C + [CH2]CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20494496529905656,B_g=-1.9690198597556687,E_g=-0.006729361118267899,L_g=0.16327130739344328,A_g=0.4103737408745899,K_g=0.18454429864095245,S_h=1.0875981710610603,B_h=-4.636500488651644,E_h=-0.07083422275144086,L_h=0.3369518661898717,A_h=1.0516642623445578,K_h=-1.5576271851169838,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5489999999999999, MAE_g(kcal/mol): 0.37799999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.833, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5489999999999999, MAE_g(kcal/mol): 0.37799999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.833, MAE_h(kcal/mol): 0.6659999999999999)"""),
+)
+
+entry(
+ index = 732,
+ label = "CCCCO + [CH]=O <=> C=O + CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14250411779861433,B_g=-2.1098966157152246,E_g=-0.1254608012409097,L_g=0.2592050208518006,A_g=0.6020285844880041,K_g=0.02302497088505389,S_h=0.8340376034348223,B_h=-4.493292646814519,E_h=0.038983379550053036,L_h=0.4287585313807074,A_h=0.9223329788918341,K_h=-1.4967037425745824,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.43799999999999994)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.601, MAE_h(kcal/mol): 0.43799999999999994)"""),
+)
+
+entry(
+ index = 733,
+ label = "CCCCO + [CH]=O <=> C=O + CCC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2540956911138564,B_g=-2.425377568271756,E_g=-0.29305707928770597,L_g=0.28272846293080023,A_g=0.1308706797869682,K_g=-0.3363727599498465,S_h=1.183583197730559,B_h=-4.661512013853747,E_h=-0.1787972189931071,L_h=0.36380333653433283,A_h=-0.18731521204259222,K_h=-1.8293819513222425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.47100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.593, MAE_h(kcal/mol): 0.47100000000000003)"""),
+)
+
+entry(
+ index = 734,
+ label = "CCCCO + [CH]=O <=> C=O + CC[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22517703140626724,B_g=-2.638312733591414,E_g=-0.05444331702110641,L_g=0.2206834602020208,A_g=1.1549064431612084,K_g=0.021016425191801812,S_h=1.0864986022508858,B_h=-5.488211828095339,E_h=-0.16692187584322257,L_h=0.4151605304282162,A_h=2.144679642410411,K_h=-1.675391004686672,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5329999999999999)"""),
+)
+
+entry(
+ index = 735,
+ label = "CCCCO + [CH]=O <=> C=O + C[CH]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12422928417351427,B_g=-2.685594192428917,E_g=-0.09597036575202979,L_g=0.2609716614068142,A_g=1.1684458004438236,K_g=-0.16700984134803654,S_h=0.9294875066167027,B_h=-5.498107947386909,E_h=-0.17850400064372723,L_h=0.4583809151268083,A_h=2.146021116358824,K_h=-1.942439616384384,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.524)"""),
+)
+
+entry(
+ index = 736,
+ label = "CCCCO + [CH]=O <=> C=O + [CH2]CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08980544995631812,B_g=-2.575285449392212,E_g=-0.1330185041961757,L_g=0.2836447702726123,A_g=1.2125678315667587,K_g=-0.1762242279772988,S_h=0.8265385441494322,B_h=-5.237920645064685,E_h=-0.18336409478469853,L_h=0.4999006333989971,A_h=2.144752946997756,K_h=-1.9154415368652329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.494)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.494)"""),
+)
+
+entry(
+ index = 737,
+ label = "CCCCO + [H] <=> [H][H] + CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11256652432693014,B_g=-2.2909589464572915,E_g=-0.10455433293012532,L_g=0.3334772287497203,A_g=-0.3757006710604209,K_g=0.10824155367357711,S_h=0.5884232530767783,B_h=-4.685900450063417,E_h=0.043059114606433156,L_h=0.4754682144369199,A_h=-0.4660705663392953,K_h=-1.9799275823525995,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.182, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.491)"""),
+)
+
+entry(
+ index = 738,
+ label = "CCCCO + [H] <=> [H][H] + CCC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28118173613782144,B_g=1.1355686930196063,E_g=-0.32917424947257085,L_g=0.017629753256464376,A_g=-0.9510024030024502,K_g=1.5697297724876376,S_h=0.4822415583075948,B_h=1.751986968003427,E_h=0.08545115746802713,L_h=-0.0023457467950389194,A_h=-2.0319738393675255,K_h=0.6037072595382038,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.184, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.418)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.184, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.418)"""),
+)
+
+entry(
+ index = 739,
+ label = "CCCCO + [H] <=> [H][H] + CC[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5292737815481251,B_g=-1.2796415289874028,E_g=-0.21291317394345438,L_g=0.10494284724305362,A_g=0.20199079042905443,K_g=0.8507070665970674,S_h=1.2419483101746212,B_h=-2.1355312299097595,E_h=-0.042978479560353694,L_h=0.12027816691562057,A_h=-0.18885460837683649,K_h=-0.4956562977917236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.32899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.32899999999999996)"""),
+)
+
+entry(
+ index = 740,
+ label = "CCCCO + [H] <=> [H][H] + C[CH]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3556885187152451,B_g=0.10560991898789283,E_g=-0.09964292557801258,L_g=-0.004229674689804551,A_g=0.022665778407063554,K_g=1.4111059759318654,S_h=0.6286161583180233,B_h=0.11146695551675563,E_h=0.10972230633794544,L_h=0.022431203727559662,A_h=-0.20603720365049655,K_h=0.2680602150030725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.196)"""),
+)
+
+entry(
+ index = 741,
+ label = "CCCCO + [H] <=> [H][H] + [CH2]CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.35436903614303567,B_g=-2.2061528693579,E_g=-0.04191556304385168,L_g=0.1819273248727372,A_g=0.7219109066319619,K_g=0.7999143180257404,S_h=1.1722283171508239,B_h=-4.637108916726607,E_h=-0.05410611591931957,L_h=0.3879352066882958,A_h=1.2389501525522122,K_h=-1.1422174190917946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.49)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.49)"""),
+)
+
+entry(
+ index = 742,
+ label = "CCCCO + [OH] <=> O + CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13071674015354376,B_g=-3.6383485750689117,E_g=0.03639572761677573,L_g=0.40641529315796177,A_g=-0.026528930160143276,K_g=-0.9711098513111744,S_h=0.676967864130763,B_h=-6.735995183422618,E_h=0.2579515124082017,L_h=0.4941388928336828,A_h=0.20817036714223508,K_h=-2.96747965260525,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.7190000000000001)"""),
+)
+
+entry(
+ index = 743,
+ label = "CCCCO + [OH] <=> O + CCC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.418040589894699,B_g=-2.7544125390283716,E_g=0.2182937306545749,L_g=-0.0008063504607946285,A_g=1.0842481514193953,K_g=0.1690183870412886,S_h=2.6100611456286638,B_h=-4.583420636955154,E_h=0.922230352469551,L_h=-0.0917700128971632,A_h=1.20104435043613,K_h=-1.2134328256974294,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.546, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.715)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.546, MAE_g(kcal/mol): 0.35, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.715)"""),
+)
+
+entry(
+ index = 744,
+ label = "CCCCO + [OH] <=> O + CC[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011750725351398088,B_g=-1.5809527048101522,E_g=1.2519177340535366,L_g=-0.05470721353554829,A_g=0.13795190292449191,K_g=1.1191191436193957,S_h=0.6530339163626316,B_h=-4.24119817093518,E_h=1.4535420015458662,L_h=0.0930675040931691,A_h=0.8773826059319008,K_h=-0.48973328713425035,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.57)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.57)"""),
+)
+
+entry(
+ index = 745,
+ label = "CCCCO + [OH] <=> O + C[CH]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7797262346709367,B_g=-4.753406644549396,E_g=0.23920019896535927,L_g=0.24831928963107308,A_g=1.1762380780785935,K_g=-0.5893762127122629,S_h=2.230438679145287,B_h=-9.199146605553235,E_h=0.27268573446453986,L_h=0.38698224705281115,A_h=1.949542830898111,K_h=-2.591932921178254,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.286, MAE_h(kcal/mol): 0.9990000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.286, MAE_h(kcal/mol): 0.9990000000000001)"""),
+)
+
+entry(
+ index = 746,
+ label = "CCCCO + [OH] <=> O + [CH2]CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2800528454927089,B_g=-3.0129578185940673,E_g=0.36422850314093363,L_g=0.16484735602136005,A_g=1.4221603077034863,K_g=0.21641713321854378,S_h=1.0922016991463244,B_h=-6.127376516532301,E_h=0.4472092960154354,L_h=0.32095680523120007,A_h=2.8840077189955373,K_h=-1.578738906272334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.645)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.405, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.645)"""),
+)
+
+entry(
+ index = 747,
+ label = "CCCCO + [O]O <=> OO + CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3055115286776157,B_g=-2.43987721564859,E_g=-0.1664160741905423,L_g=0.3848344226436037,A_g=-0.06740356806369645,K_g=-0.9816950337237876,S_h=0.4117958498690823,B_h=-5.017970230736114,E_h=-0.043000470936557185,L_h=0.513095459121091,A_h=0.08755499912482766,K_h=-2.897781650957656,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.519)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.519)"""),
+)
+
+entry(
+ index = 748,
+ label = "CCCCO + [O][O] <=> [O]O + CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16530184446289883,B_g=-2.133031543481296,E_g=-0.23102673747639554,L_g=0.2973160758124485,A_g=-0.43492344717641906,K_g=-0.2917156053392931,S_h=0.7754305858525217,B_h=-4.259920162543084,E_h=0.05349768784435634,L_h=0.5169806022503743,A_h=-0.9253751192666501,K_h=-2.2055151194479987,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.252, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.723, MAE_h(kcal/mol): 0.584)"""),
+)
+
+entry(
+ index = 749,
+ label = "CCCCO + [O][O] <=> [O]O + CCC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9313274517590613,B_g=-1.2929683029667176,E_g=-0.40242019314766103,L_g=0.10349874687235781,A_g=-0.7120880919277364,K_g=0.2990240726975862,S_h=1.7443119777084093,B_h=-2.20287615430358,E_h=0.09174069106222524,L_h=0.15827193453651656,A_h=-1.9405483580308838,K_h=-1.1704396852196066,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.5760000000000001)"""),
+)
+
+entry(
+ index = 750,
+ label = "CCCCO + [O][O] <=> [O]O + CC[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6648579463013745,B_g=-2.0894666272221825,E_g=-0.16613018629989695,L_g=0.13889753210124198,A_g=0.44915186758007697,K_g=0.1963976504146335,S_h=1.3920247918459703,B_h=-4.410040626966841,E_h=-0.10241383897965231,L_h=0.41470604198667743,A_h=0.4787889122436469,K_h=-1.6634863397018493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.557)"""),
+)
+
+entry(
+ index = 751,
+ label = "CCCCO + [O][O] <=> [O]O + C[CH]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6739477151321505,B_g=-2.0880078659340175,E_g=-0.08198385048661022,L_g=0.12092324728425627,A_g=0.6019552799006591,K_g=0.3839401066779951,S_h=1.3592283194678327,B_h=-4.422751642412457,E_h=-0.023259545564557782,L_h=0.4197200757610731,A_h=0.7879583398297765,K_h=-1.5439412186596784,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.243, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.557)"""),
+)
+
+entry(
+ index = 752,
+ label = "CCCCO + [O][O] <=> [O]O + [CH2]CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5680812300885502,B_g=-2.2919338974689794,E_g=-0.15692313012936918,L_g=0.1657929851981101,A_g=0.561051320162168,K_g=0.2233517471813776,S_h=1.3643596405819804,B_h=-4.806611114044373,E_h=-0.1464918873501805,L_h=0.460990558436289,A_h=0.8531994225667964,K_h=-1.713106214875657,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.682, MAE_h(kcal/mol): 0.565)"""),
+)
+
+entry(
+ index = 753,
+ label = "CCCCO + [O] <=> [OH] + CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7232230587454368,B_g=-1.981987441256993,E_g=0.07680854662005561,L_g=0.09274496390885126,A_g=0.33335261095123386,K_g=0.8777344679511565,S_h=1.464610994234956,B_h=-4.267668457425447,E_h=0.24167056355888467,L_h=0.2792831473255868,A_h=0.23316723142686857,K_h=-0.7146024392736686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.499)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.644, MAE_h(kcal/mol): 0.499)"""),
+)
+
+entry(
+ index = 754,
+ label = "CCCCO + [O] <=> [OH] + CCC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.6937171515229135,B_g=-0.16207644261972032,E_g=-0.30211752628354377,L_g=-0.1955986304125734,A_g=-0.07773951487933668,K_g=-0.013143512510952445,S_h=2.5218390747589967,B_h=-0.14927746166928924,E_h=0.13017428620719101,L_h=-0.27094108528572963,A_h=-0.7639804093092379,K_h=-0.8741205517950497,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.583, MAE_h(kcal/mol): 0.462)"""),
+)
+
+entry(
+ index = 755,
+ label = "CCCCO + [O] <=> [OH] + CC[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7027051047475807,B_g=-2.1555727040898733,E_g=-0.08995205913100804,L_g=0.11513218488400392,A_g=0.39356499899638914,K_g=0.6811975388205677,S_h=1.6156184441655865,B_h=-4.644651958764404,E_h=-0.08646276077338766,L_h=0.27261242987719486,A_h=0.4687901665297935,K_h=-0.8612629271747427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.515)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.515)"""),
+)
+
+entry(
+ index = 756,
+ label = "CCCCO + [O] <=> [OH] + C[CH]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7992838985745737,B_g=-2.1372905400060382,E_g=0.13663975081101704,L_g=0.03728271312364982,A_g=0.6276631986825387,K_g=1.0626379590700994,S_h=1.7168520792889848,B_h=-4.808722286159908,E_h=0.1373581357669977,L_h=0.21238538091457065,A_h=1.0745866068073289,K_h=-0.5259384228239291,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.534)"""),
+)
+
+entry(
+ index = 757,
+ label = "CCCCO + [O] <=> [OH] + [CH2]CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6671597103440066,B_g=-2.251557730759372,E_g=-0.03328028265461467,L_g=0.12688291023540205,A_g=0.6034946762349035,K_g=0.8027072228035835,S_h=1.483032437034746,B_h=-4.779275833423435,E_h=-0.002096511198066034,L_h=0.32912293626142936,A_h=1.0423839015866851,K_h=-0.8458982856672377,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.52)"""),
+)
+
+entry(
+ index = 758,
+ label = "CCCCO[O] + C=O <=> CCCCOO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43487213396527763,B_g=0.03350019641664956,E_g=-0.45517017420109873,L_g=0.23675915620677193,A_g=0.30182430793416387,K_g=-0.4264127845856685,S_h=-0.3608638225817997,B_h=0.23898761566205887,E_h=-0.3402945553728022,L_h=0.1985674662000445,A_h=0.5483622960927543,K_h=-1.2390014657633535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)"""),
+)
+
+entry(
+ index = 759,
+ label = "CCCCO[O] + CC=O <=> CCCCOO + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4660998881742332,B_g=0.010695139293630572,E_g=-0.55556080657003,L_g=0.27990623631801903,A_g=0.18632560011343516,K_g=-0.6214029869232787,S_h=-0.4800277597697768,B_h=0.2914956915772582,E_h=-0.3404191731712886,L_h=0.2883142724864866,A_h=0.28147495448720133,K_h=-1.523313307780805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.19)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.235, MAE_h(kcal/mol): 0.19)"""),
+)
+
+entry(
+ index = 760,
+ label = "CCCCO[O] + CCC=O <=> CCCCOO + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49322991595060517,B_g=-0.1301962775833945,E_g=-0.6116388158889291,L_g=0.28478832183519376,A_g=0.09817683383111325,K_g=-1.0549629687750812,S_h=-0.5144589244457075,B_h=0.1755938085261321,E_h=-0.31044492740593194,L_h=0.26674806288959757,A_h=0.06716899338419254,K_h=-1.9757932036263437,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.11900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.21600000000000003)"""),
+)
+
+entry(
+ index = 761,
+ label = "CCCCO[O] + [O]O <=> CCCCOO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.05083592050756,B_g=-5.098180110208975,E_g=-0.000659741286104696,L_g=0.7313232156470555,A_g=0.8957234136856114,K_g=-2.3822451490779777,S_h=-0.5702510458739611,B_h=-8.30543906801961,E_h=0.020569267208997523,L_h=0.8751028332654722,A_h=2.2362370720042737,K_h=-4.494311580578613,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.491, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.0)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.608, MAE_g(kcal/mol): 0.491, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.0)"""),
+)
+
+entry(
+ index = 762,
+ label = "CCCO[O] + C=O <=> CCCOO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5012127855124721,B_g=0.030274794573471053,E_g=-0.4891761722704286,L_g=0.26031925057944405,A_g=0.3252744454258186,K_g=-0.43394116570599656,S_h=-0.435187343690861,B_h=0.2406589602535241,E_h=-0.36683081599167994,L_h=0.23791003822808787,A_h=0.5721349737687269,K_h=-1.314879044124128,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.136, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.13)"""),
+)
+
+entry(
+ index = 763,
+ label = "CCCO[O] + CC=O <=> CCCOO + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.553434973537026,B_g=-0.13749741448295316,E_g=-0.6598952257381204,L_g=0.3286317955262181,A_g=0.08581768040475196,K_g=-0.9580836261399739,S_h=-0.6135960483710398,B_h=0.21957656093311184,E_h=-0.38720216081484615,L_h=0.34419435941955434,A_h=0.029974245765356684,K_h=-2.0521326008873912,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.261)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.261)"""),
+)
+
+entry(
+ index = 764,
+ label = "CCCO[O] + CCC=O <=> CCCOO + CC[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4619141962368356,B_g=-0.1371528829224318,E_g=-0.6480711957993773,L_g=0.29611388057999105,A_g=0.2042192498843414,K_g=-0.9565075775120573,S_h=-0.5076415978226256,B_h=0.20261387942148662,E_h=-0.37097985563540503,L_h=0.3137729556713934,A_h=0.12117981333996365,K_h=-1.9734914395837115,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.233)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.139, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.295, MAE_h(kcal/mol): 0.233)"""),
+)
+
+entry(
+ index = 765,
+ label = "CCCO[O] + [O]O <=> CCCOO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0843141255480058,B_g=-5.101588773520517,E_g=0.00919972571179326,L_g=0.7345266261140306,A_g=0.8310247848949441,K_g=-2.3783746668661636,S_h=-0.5964061226386451,B_h=-8.320261255580764,E_h=0.023464798409123692,L_h=0.8701840954546249,A_h=2.2002958328290374,K_h=-4.494985982782188,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.222, MAE_h(kcal/mol): 0.9940000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.222, MAE_h(kcal/mol): 0.9940000000000001)"""),
+)
+
+entry(
+ index = 766,
+ label = "CCO + CO[O] <=> COO + CC[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5182267802352387,B_g=-2.1083278975460424,E_g=-0.35624563357906686,L_g=0.4485800917987862,A_g=-0.437283854888927,K_g=-1.2949328659075627,S_h=-0.009060446995837825,B_h=-4.2995486224617725,E_h=-0.16977342429094178,L_h=0.5506640601353863,A_h=-0.37067930682729067,K_h=-3.092705879166656,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.446)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.446)"""),
+)
+
+entry(
+ index = 767,
+ label = "CCO + C[CH2] <=> CC + C[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41353316858915795,B_g=-0.5356659415646061,E_g=-0.4056309340733706,L_g=0.1004785978737452,A_g=-0.5605821708031602,K_g=-0.06808530072600462,S_h=1.0039356455242503,B_h=-0.5938258011641023,E_h=-0.0794548422232089,L_h=-0.0123738143438303,A_h=-1.2519470558884747,K_h=-1.1060855879894609,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.344)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.172, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42700000000000005, MAE_h(kcal/mol): 0.344)"""),
+)
+
+entry(
+ index = 768,
+ label = "CCO + C[CH2] <=> CC + [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19812763867597472,B_g=0.038712152576876664,E_g=-0.23623136317788815,L_g=0.14729823781097512,A_g=-0.15354378865276624,K_g=-0.05778600620403687,S_h=-0.23724296648324866,B_h=0.29057205377671164,E_h=0.026023128507463005,L_h=0.17331403585970365,A_h=-0.25440357038070527,K_h=-1.2088292976121655,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.17800000000000002)"""),
+)
+
+entry(
+ index = 769,
+ label = "CCO + [CH3] <=> C + CC[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09150611638272133,B_g=-2.1224536915274177,E_g=-0.07765154937452272,L_g=0.2596081960821979,A_g=0.0807156811255423,K_g=-0.10112367824238089,S_h=0.6215642570154377,B_h=-4.654408799340019,E_h=-0.1022232470525554,L_h=0.39255339569102865,A_h=0.48548895152697674,K_h=-1.817785165604269,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.469)"""),
+)
+
+entry(
+ index = 770,
+ label = "CCO + [CH3] <=> C + C[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15328722259705885,B_g=0.7002127487778519,E_g=-0.3765216824386845,L_g=0.09596303529329528,A_g=-0.5647971845754958,K_g=0.3856627644806018,S_h=-0.01639823618906894,B_h=1.100140585955784,E_h=-0.1707923580550368,L_h=0.05147448123363529,A_h=-1.1226890770230955,K_h=-0.5244869919944988,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.21600000000000003)"""),
+)
+
+entry(
+ index = 771,
+ label = "CCO + [CH3] <=> C + [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02578122336922462,B_g=-1.8765901055724008,E_g=-0.16360850849523012,L_g=0.2541836566186704,A_g=0.373149671420816,K_g=-0.04424664892142161,S_h=0.5923083962060616,B_h=-4.0912682984385205,E_h=-0.18068114688787273,L_h=0.42283552072323416,A_h=0.8415073408852743,K_h=-1.7240579202249948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24, MAE_g(kcal/mol): 0.171, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.551, MAE_h(kcal/mol): 0.41700000000000004)"""),
+)
+
+entry(
+ index = 772,
+ label = "CCO + [H] <=> [H][H] + CC[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25834002672112993,B_g=-1.9684920667267847,E_g=-0.17106358502821317,L_g=0.3596836187255458,A_g=-0.5622022021834839,K_g=0.12364284747475454,S_h=0.2740272084129527,B_h=-4.15148801694241,E_h=0.025869188874038575,L_h=0.503485227720166,A_h=-0.7122713533960988,K_h=-1.8886047274382407,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.461)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.461)"""),
+)
+
+entry(
+ index = 773,
+ label = "CCO + [H] <=> [H][H] + C[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10865938982144344,B_g=1.2892590908470625,E_g=-0.4154464183188615,L_g=0.07104680605474127,A_g=-1.1038864503691117,K_g=1.374966814370797,S_h=0.11064594413849203,B_h=2.1559318965678633,E_h=0.04049345404935934,L_h=0.057947276296195796,A_h=-2.285996225894037,K_h=0.3853402242962839,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.635, MAE_h(kcal/mol): 0.434)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.217, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.635, MAE_h(kcal/mol): 0.434)"""),
+)
+
+entry(
+ index = 774,
+ label = "CCO + [H] <=> [H][H] + [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2715201915257549,B_g=-0.9295388198278441,E_g=-0.3242628421204581,L_g=0.17867260119462067,A_g=-0.12603257702220041,K_g=0.714902988081783,S_h=0.780144070818803,B_h=-1.4720294184742668,E_h=-0.10470094210481524,L_h=0.21877021047231718,A_h=-0.6609508117958879,K_h=-0.6784486167951315,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.322)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.096, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41600000000000004, MAE_h(kcal/mol): 0.322)"""),
+)
+
+entry(
+ index = 775,
+ label = "CCO + [OH] <=> O + CC[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4409857365498478,B_g=-3.2129180719536654,E_g=-0.07429419927412326,L_g=0.4834877362924592,A_g=-0.31500447273878884,K_g=-1.0794833532419725,S_h=0.05675974198120735,B_h=-5.899765772826182,E_h=0.18169275019323328,L_h=0.5951892664887187,A_h=-0.20254057483414167,K_h=-3.0566107003579943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.369, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.634)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.369, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.634)"""),
+)
+
+entry(
+ index = 776,
+ label = "CCO + [OH] <=> O + C[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4950625306342294,B_g=-1.6901252267430102,E_g=0.20098651758242841,L_g=0.11452375680904073,A_g=1.3429913533709228,K_g=0.10937777477742408,S_h=1.1224325109673883,B_h=-2.8274532298588957,E_h=0.7383971083258448,L_h=0.09598502666949878,A_h=1.3087507806220888,K_h=-1.1139438397528414,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.466)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.696, MAE_h(kcal/mol): 0.466)"""),
+)
+
+entry(
+ index = 777,
+ label = "CCO + [OH] <=> O + [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22398949709127877,B_g=-2.6300513065976365,E_g=0.591428741157922,L_g=0.22541160608577113,A_g=0.2122461021986152,K_g=-0.07034308201622959,S_h=0.3391949865626277,B_h=-5.391405790047576,E_h=0.6779354846837167,L_h=0.4198227021833561,A_h=1.0184792756534915,K_h=-1.8783787375036178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47100000000000003, MAE_g(kcal/mol): 0.363, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.863, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47100000000000003, MAE_g(kcal/mol): 0.363, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.863, MAE_h(kcal/mol): 0.682)"""),
+)
+
+entry(
+ index = 778,
+ label = "CCO + [O]O <=> OO + CC[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5114387754470948,B_g=-2.2934439719682858,E_g=-0.22403347984368577,L_g=0.4480376378524335,A_g=-0.23366570262081432,K_g=-1.0929494059372429,S_h=0.005277930288837568,B_h=-4.60395325187048,E_h=-0.07235162770948166,L_h=0.5764526139633454,A_h=-0.09674006391915192,K_h=-2.9616006247001843,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.48)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.654, MAE_h(kcal/mol): 0.48)"""),
+)
+
+entry(
+ index = 779,
+ label = "CCO + [O][O] <=> [O]O + C[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6670057707105821,B_g=-1.0091182798495395,E_g=-0.4745079243427009,L_g=0.1755058430213181,A_g=-0.9571306665044894,K_g=0.25982810984423277,S_h=1.2450051114669063,B_h=-1.7431097824759516,E_h=0.04355025534164444,L_h=0.272377855197691,A_h=-2.234924919890799,K_h=-1.2638297294970935,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.594)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.594)"""),
+)
+
+entry(
+ index = 780,
+ label = "CCO + [O][O] <=> [O]O + [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.46995570946857845,B_g=-1.7092797154162498,E_g=-0.23756550666756657,L_g=0.1877843614016,A_g=0.1599726009629198,K_g=0.34381317556536056,S_h=1.0361456812036285,B_h=-3.7402639428546185,E_h=-0.11293304726365497,L_h=0.4883771522683684,A_h=-0.01356134865881875,K_h=-1.426749174871281,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.546)"""),
+)
+
+entry(
+ index = 781,
+ label = "CCO + [O] <=> [OH] + CC[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02226260317666624,B_g=-1.5957309096188972,E_g=-0.1772578226588628,L_g=0.3097265424499513,A_g=-0.9601361545856331,K_g=-0.04214280726462108,S_h=0.3936383035837341,B_h=-3.3674734639117925,E_h=0.15184312222636304,L_h=0.46071933146311267,A_h=-1.4035409425178649,K_h=-1.9248171935866538,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.639, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.639, MAE_h(kcal/mol): 0.524)"""),
+)
+
+entry(
+ index = 782,
+ label = "CCO + [O] <=> [OH] + C[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6127896979102451,B_g=2.192474233359329,E_g=-0.3141468090668527,L_g=-0.15915892004339063,A_g=-0.5119885598521821,K_g=1.9978872062521165,S_h=0.8069588888695917,B_h=3.0705459024122725,E_h=0.020759859136094433,L_h=-0.17338734044704862,A_h=-1.6608400440986963,K_h=1.3894151485364898,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.489)"""),
+)
+
+entry(
+ index = 783,
+ label = "CCO + [O] <=> [OH] + [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.42130345484772436,B_g=-1.7245344000427374,E_g=-0.1827410057922663,L_g=0.18530666634934012,A_g=0.1289207777635921,K_g=0.5863707246311193,S_h=1.0922163600637933,B_h=-3.838396793933325,E_h=-0.0926643288627718,L_h=0.3778558259283629,A_h=-0.004918737810847233,K_h=-1.0065966020448727,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.578, MAE_h(kcal/mol): 0.44299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.272, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.578, MAE_h(kcal/mol): 0.44299999999999995)"""),
+)
+
+entry(
+ index = 784,
+ label = "CCO[O] + C=O <=> CCOO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47083536451671804,B_g=0.0008283418369981184,E_g=-0.4525971831852904,L_g=0.2503938094529356,A_g=0.27986225356561206,K_g=-0.44047993489716747,S_h=-0.3964018865266393,B_h=0.20367679593798863,E_h=-0.3272463388253982,L_h=0.19664688601160638,A_h=0.548978054626452,K_h=-1.2691736339145416,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.126)"""),
+)
+
+entry(
+ index = 785,
+ label = "CCO[O] + CCC <=> CCOO + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08134610057670902,B_g=-0.13505637172436577,E_g=0.005182634325289112,L_g=-0.03901270138499102,A_g=0.45207672061514126,K_g=0.44910788482767006,S_h=0.435172682773392,B_h=-0.5226910296045472,E_h=0.0581525291407617,L_h=-0.045595453328568986,A_h=0.4805848746335985,K_h=-0.23205300169922508,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17600000000000002)"""),
+)
+
+entry(
+ index = 786,
+ label = "CCO[O] + CCC <=> CCOO + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06461066328585323,B_g=0.03304570797511078,E_g=-0.07397165908980541,L_g=0.009529596354845609,A_g=0.22522101415867424,K_g=0.28250854916876533,S_h=0.1766860468775721,B_h=-0.17738244045734927,E_h=0.0418935716676482,L_h=0.034013328528064324,A_h=0.16729572923868188,K_h=-0.5592920100658888,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.149)"""),
+)
+
+entry(
+ index = 787,
+ label = "CCO[O] + [O]O <=> CCOO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0920404290541652,B_g=-5.101955296457242,E_g=0.007447746074248567,L_g=0.7345926002426411,A_g=0.7996357605938296,K_g=-2.37885847714264,S_h=-0.5861654717865534,B_h=-8.332635069924592,E_h=0.01742450041189847,L_h=0.8458909552085032,A_h=2.2027515365050934,K_h=-4.459286648745189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.232, MAE_h(kcal/mol): 1.006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.48, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.232, MAE_h(kcal/mol): 1.006)"""),
+)
+
+entry(
+ index = 788,
+ label = "CO + CC(C)O[O] <=> CC(C)OO + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21517095523367935,B_g=-0.6673503022711035,E_g=-0.20415327575573095,L_g=0.1453703271638025,A_g=-1.5196187565786188,K_g=-0.45151960575131944,S_h=0.9599748844934742,B_h=-1.2871552491902618,E_h=0.19993093152466085,L_h=0.05726554363388762,A_h=-2.119286933354115,K_h=-1.6254779111634843,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.638, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.638, MAE_h(kcal/mol): 0.535)"""),
+)
+
+entry(
+ index = 789,
+ label = "CO + CCO[O] <=> CCOO + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16138004903994316,B_g=-0.6177157661798269,E_g=0.28170952916670516,L_g=0.01271834590435164,A_g=-1.5120317317884149,K_g=-0.10478157715089473,S_h=0.9157135746545836,B_h=-1.171312009809012,E_h=0.6741896202703889,L_h=-0.1028829883386601,A_h=-2.1383534565225406,K_h=-1.188172064898354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.536)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.536)"""),
+)
+
+entry(
+ index = 790,
+ label = "CO + CO[O] <=> COO + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21709886588085195,B_g=-0.9431514816978045,E_g=-0.42381047173492226,L_g=0.209423875585834,A_g=-0.7666267049123914,K_g=-0.5823096504922082,S_h=0.8696196501320688,B_h=-1.3802227532834308,E_h=-0.04829306214286374,L_h=0.09452626538133395,A_h=-1.4243960976175079,K_h=-1.6826554892925583,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.46)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.565, MAE_h(kcal/mol): 0.46)"""),
+)
+
+entry(
+ index = 791,
+ label = "CO + [CH3] <=> C + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06694174916342316,B_g=0.609923488545057,E_g=-0.33311803627173,L_g=0.08900642995425799,A_g=-0.6686184716321715,K_g=0.5740042407460235,S_h=0.13446993502560606,B_h=0.9525931125478361,E_h=-0.06826856219436704,L_h=0.05015499866142589,A_h=-1.2895449787377076,K_h=-0.3940121569791934,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.258)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14300000000000002, MAE_g(kcal/mol): 0.10300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.258)"""),
+)
+
+entry(
+ index = 792,
+ label = "CO + [CH]=O <=> C=O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1321828319004431,B_g=-2.235100850900427,E_g=-0.30267464114736553,L_g=0.3180832654072774,A_g=-0.1690550393349611,K_g=-0.29244865121274277,S_h=0.9184185139276128,B_h=-4.272609186612498,E_h=-0.08167597121976136,L_h=0.3979999265307596,A_h=-0.4854449687745698,K_h=-1.859766702776731,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.257, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.475)"""),
+)
+
+entry(
+ index = 793,
+ label = "CO + [H] <=> [H][H] + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21502434605898943,B_g=-2.171597086883483,E_g=-0.1314644469444624,L_g=0.35785833450065613,A_g=-0.5302633934772821,K_g=0.09396182005877769,S_h=0.3903029448595381,B_h=-4.511897351082671,E_h=0.0839557438861898,L_h=0.5090270545234454,A_h=-0.5504954595844929,K_h=-1.9990160968972288,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.508)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.187, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.508)"""),
+)
+
+entry(
+ index = 794,
+ label = "CO + [H] <=> [H][H] + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16722975511007146,B_g=1.2531932338733391,E_g=-0.3738167431656553,L_g=0.05734617867996707,A_g=-1.1040917032136777,K_g=1.546147686738762,S_h=0.2259100772797169,B_h=2.0844745848239903,E_h=0.11717738287092849,L_h=0.07753426203477078,A_h=-2.2283421679472215,K_h=0.45294904520454626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.47700000000000004)"""),
+)
+
+entry(
+ index = 795,
+ label = "CO + [OH] <=> O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.35980823652403215,B_g=-3.332243279233802,E_g=-0.034995609998486873,L_g=0.4701243100194719,A_g=-0.15335319672566933,K_g=-1.0175922901466177,S_h=0.15932752059428407,B_h=-6.091772478458851,E_h=0.2291281486641609,L_h=0.6177230966385613,A_h=0.13546687741349758,K_h=-3.0968622492691154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.379, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.647)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.379, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.647)"""),
+)
+
+entry(
+ index = 796,
+ label = "CO + [OH] <=> O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3060686435414375,B_g=-0.9008034215886174,E_g=0.26852936436208025,L_g=0.08260693947904245,A_g=1.283746585878721,K_g=0.4952897748549988,S_h=0.7909051842410441,B_h=-1.789357646631891,E_h=0.8137762154926734,L_h=0.12637710858272178,A_h=1.3933882571705871,K_h=-0.7534685314839698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.41200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6, MAE_h(kcal/mol): 0.41200000000000003)"""),
+)
+
+entry(
+ index = 797,
+ label = "CO + [O]O <=> OO + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19654425958932342,B_g=-2.1547516927116095,E_g=1.3700040938075428,L_g=-0.0829074882871568,A_g=-1.1500243576440334,K_g=-0.038250333676603375,S_h=0.8665261965461111,B_h=-2.725801758587631,E_h=1.8642016303111018,L_h=-0.18790897920008642,A_h=-1.8123313043058034,K_h=-1.2302562284930991,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.774, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.035, MAE_h(kcal/mol): 0.713)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.774, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.035, MAE_h(kcal/mol): 0.713)"""),
+)
+
+entry(
+ index = 798,
+ label = "CO + [O][O] <=> [O]O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.611932034238309,B_g=-1.2760935869599064,E_g=-0.40486123590624845,L_g=0.20224735648476178,A_g=-0.9222596743044891,K_g=0.219180716161449,S_h=1.2056698698975974,B_h=-2.3842756861474332,E_h=0.11341685754013174,L_h=0.3530202317358883,A_h=-1.9470211530934445,K_h=-1.4898717550340317,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6729999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.228, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6729999999999999)"""),
+)
+
+entry(
+ index = 799,
+ label = "CO + [O] <=> [OH] + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.722797892138836,B_g=2.3535317422149546,E_g=-0.2725244643723809,L_g=-0.1979443772076123,A_g=-0.5271406180563866,K_g=2.352109633220462,S_h=0.9642925246880927,B_h=3.2378562925684236,E_h=0.10250913494320078,L_h=-0.1809743652372526,A_h=-1.6272298908010292,K_h=1.66712224723416,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.551)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.551)"""),
+)
+
+entry(
+ index = 800,
+ label = "COC + COCO[O] <=> COCOO + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2532013751482478,B_g=0.3670214079187769,E_g=0.27060388418394277,L_g=0.0642441403491284,A_g=-0.8326814685689403,K_g=-0.004324970653353007,S_h=-0.19916123335753871,B_h=0.4430969086653828,E_h=0.5779920102975897,L_h=0.0843955714102596,A_h=-1.2511920186388215,K_h=-1.0372159281788649,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.433, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.316)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.433, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.457, MAE_h(kcal/mol): 0.316)"""),
+)
+
+entry(
+ index = 801,
+ label = "COC + CO[O] <=> COO + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33090423773391203,B_g=-0.004127048267521598,E_g=0.09099298427130656,L_g=0.07113477155955522,A_g=-0.34637883612243436,K_g=-0.019865543170485844,S_h=-0.26263567553954503,B_h=0.08081097708909077,E_h=0.37335492426538197,L_h=0.0707829095402994,A_h=-0.6760295654127475,K_h=-1.049113262704953,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.259, MAE_h(kcal/mol): 0.18100000000000002)"""),
+)
+
+entry(
+ index = 802,
+ label = "COC + C[O] <=> CO + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42768095394673644,B_g=0.11533743772856986,E_g=-0.07033575155749508,L_g=0.17542520797523867,A_g=0.40154786855825597,K_g=0.10618169476918357,S_h=-0.6583998121562831,B_h=0.4920497120943512,E_h=0.32816264616721025,L_h=0.24503524411801855,A_h=0.6356753900793437,K_h=-1.023207421537242,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.252)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.371, MAE_h(kcal/mol): 0.252)"""),
+)
+
+entry(
+ index = 803,
+ label = "COC + [CH3] <=> C + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17783692889888805,B_g=0.010431242779188695,E_g=-0.19779776803292237,L_g=0.14674112294715339,A_g=-0.21662238606310968,K_g=0.3355957313239899,S_h=-0.1966688773878099,B_h=0.2847076867891143,E_h=0.14643324368030453,L_h=0.16896707383014714,A_h=-0.6584437949086901,K_h=-0.7639144351806275,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.222)"""),
+)
+
+entry(
+ index = 804,
+ label = "COC + [H] <=> [H][H] + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03662297183754513,B_g=0.3210374402772796,E_g=-0.12786519170582458,L_g=0.11639302378633737,A_g=-0.6406894238537393,K_g=1.2494033867076042,S_h=-0.084637476548498,B_h=0.886289113294314,E_h=0.4187158029144471,L_h=0.18582712891948938,A_h=-1.427071715055599,K_h=-0.011340219662266273,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.406)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.134, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.406)"""),
+)
+
+entry(
+ index = 805,
+ label = "COC + [OH] <=> O + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17504402412104483,B_g=-1.6043955118430724,E_g=0.51653344426757,L_g=0.09229047546731248,A_g=1.5034037818579122,K_g=0.4918664506259888,S_h=0.22709761159470537,B_h=-2.4560482076168895,E_h=1.144006051023012,L_h=0.19546668215535243,A_h=1.8373354990491713,K_h=-0.8056320758386478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.61, MAE_h(kcal/mol): 0.46399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.61, MAE_h(kcal/mol): 0.46399999999999997)"""),
+)
+
+entry(
+ index = 806,
+ label = "COC + [O]C=O <=> O=CO + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24993199055266233,B_g=-0.6438708429445108,E_g=-0.14218157761429648,L_g=0.1935680933431178,A_g=0.19518812472344158,K_g=-0.14262873559710076,S_h=0.007880243139583867,B_h=-1.1096995041455677,E_h=0.11736064433929091,L_h=0.2871780513826397,A_h=-0.29434724002497736,K_h=-1.35664799799329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.392, MAE_h(kcal/mol): 0.295)"""),
+)
+
+entry(
+ index = 807,
+ label = "COC + [O]OC=O <=> O=COO + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.573952927534882,B_g=0.3200185065131846,E_g=0.42416233375417806,L_g=-0.2133163491738517,A_g=-0.9170257267680584,K_g=1.341400643825537,S_h=0.6817619841431238,B_h=0.36719733892840484,E_h=0.8457883287862202,L_h=-0.15030372589211874,A_h=-1.7691988851120255,K_h=0.398095222494308,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.4)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.4)"""),
+)
+
+entry(
+ index = 808,
+ label = "COC + [O]O <=> OO + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06796801338625269,B_g=-1.889982853680326,E_g=0.17521262467193824,L_g=0.17498538045116885,A_g=0.14633061725802157,K_g=-0.1581986299491716,S_h=-0.07015982054786717,B_h=-2.117373683624411,E_h=0.5231748398810239,L_h=0.21363155889943508,A_h=-0.25876519332773074,K_h=-1.2884380794687988,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.574, MAE_h(kcal/mol): 0.441)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.385, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.574, MAE_h(kcal/mol): 0.441)"""),
+)
+
+entry(
+ index = 809,
+ label = "COC + [O][O] <=> [O]O + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41035174949838643,B_g=0.5635803284255693,E_g=-0.1757770699944945,L_g=0.0232155628121508,A_g=-0.6279051038207772,K_g=0.9292236101022608,S_h=0.17720650944772134,B_h=1.379423733281371,E_h=0.45298569749821876,L_h=0.20893273485062272,A_h=-1.8236568630506005,K_h=-0.3765363433561535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.956, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.956, MAE_h(kcal/mol): 0.583)"""),
+)
+
+entry(
+ index = 810,
+ label = "COC + [O] <=> [OH] + [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.561065981079637,B_g=0.5115707237043158,E_g=0.03533281110027372,L_g=-0.06601811136287658,A_g=-0.08468878975963948,K_g=1.6570795187678995,S_h=0.5196122369360585,B_h=1.022276453277961,E_h=0.4918004764973784,L_h=0.03274515916699641,A_h=-0.8151909940284314,K_h=0.6993330937297123,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33899999999999997)"""),
+)
+
+entry(
+ index = 811,
+ label = "COC=O + CO[O] <=> COO + CO[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6387321913716286,B_g=-0.17260298136245747,E_g=-0.35770439486723166,L_g=0.29271254772718464,A_g=-0.1566225813212548,K_g=-0.5908642958353657,S_h=-0.6956092206925879,B_h=0.01156746388303567,E_h=-0.13677169906823797,L_h=0.2749874985071718,A_h=0.2139394381662839,K_h=-1.6842535292966783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.11599999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.207)"""),
+)
+
+entry(
+ index = 812,
+ label = "COC=O + C[O] <=> CO + CO[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6025637079756223,B_g=-0.11516883717767643,E_g=-0.2348019237246613,L_g=0.257218466534752,A_g=0.09492944061173125,K_g=-0.1894923582867377,S_h=-0.6804498320296489,B_h=0.020349353446962627,E_h=-0.09124221986827946,L_h=0.2602239546158956,A_h=0.8139668074197705,K_h=-1.3195485463380026,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.14400000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.14400000000000002)"""),
+)
+
+entry(
+ index = 813,
+ label = "COC=O + C[O] <=> CO + [CH2]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3544716625653187,B_g=-0.5582730763017938,E_g=-1.123121574088431,L_g=0.21407138642350487,A_g=-0.4190603344749684,K_g=0.7096030664167421,S_h=-0.3518473583383689,B_h=-0.3788381073987855,E_h=-0.9618514819295053,L_h=0.22033892864149948,A_h=0.08103822130986016,K_h=-0.32456339092857245,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6509999999999999, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.486)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6509999999999999, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.63, MAE_h(kcal/mol): 0.486)"""),
+)
+
+entry(
+ index = 814,
+ label = "COC=O + [CH3] <=> C + CO[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37517287803153715,B_g=-0.14007040549876146,E_g=-0.18724190745524724,L_g=0.17812281678953343,A_g=-0.07799608093504405,K_g=0.2206907906607553,S_h=-0.3122995334657596,B_h=-0.12093057774299078,E_h=0.006450803686357028,L_h=0.15366107599251816,A_h=0.15229028020916732,K_h=-0.8281512450710213,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.105)"""),
+)
+
+entry(
+ index = 815,
+ label = "COC=O + [CH3] <=> C + [CH2]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23295464812356817,B_g=-0.0755257163415187,E_g=-0.20263587079769013,L_g=0.14350839064524037,A_g=0.14844178937355662,K_g=0.23557162189178343,S_h=-0.14247479596367632,B_h=-0.03030411640840903,E_h=-0.05703096895438371,L_h=0.1437063130310718,A_h=0.31751882008472115,K_h=-0.8003761369260137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.077)"""),
+)
+
+entry(
+ index = 816,
+ label = "COC=O + [CH]=O <=> C=O + CO[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20578063759478915,B_g=-0.16898906520635062,E_g=-0.22670176682304252,L_g=0.17348263641059705,A_g=-0.01330478260311137,K_g=0.2840992587141511,S_h=-0.15267146406336113,B_h=-0.12463245940391157,E_h=0.04680497901976093,L_h=0.1647520600578116,A_h=0.11921525039911857,K_h=-0.6356900509968126,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.13)"""),
+)
+
+entry(
+ index = 817,
+ label = "COC=O + [CH]=O <=> C=O + [CH2]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05227350123569541,B_g=-0.2649667614171149,E_g=-0.2726564126296019,L_g=0.15415221672772947,A_g=0.36501286222552476,K_g=0.32012846339420203,S_h=0.05694300344956976,B_h=-0.2565220729549748,E_h=-0.0944456303352545,L_h=0.18386256597864425,A_h=0.4170957715341233,K_h=-0.6191671970092572,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)"""),
+)
+
+entry(
+ index = 818,
+ label = "COC=O + [H] <=> [H][H] + CO[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4072143131600219,B_g=0.1599432791279818,E_g=-0.1851234048809777,L_g=0.21216546715253576,A_g=-0.40238354085398853,K_g=0.8299032247085659,S_h=-0.4957222719203341,B_h=0.5085798965406412,E_h=0.1089672690882923,L_h=0.24775484430851683,A_h=-0.28616644807727915,K_h=-0.541581621763345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39399999999999996, MAE_h(kcal/mol): 0.242)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39399999999999996, MAE_h(kcal/mol): 0.242)"""),
+)
+
+entry(
+ index = 819,
+ label = "COC=O + [H] <=> [H][H] + [CH2]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09956229053193312,B_g=0.2464646835712454,E_g=-0.184463663594873,L_g=0.1260472379396694,A_g=-0.19304763077296852,K_g=1.0212795108900694,S_h=-0.11253720249199216,B_h=0.6313797412609286,E_h=0.09952563823826063,L_h=0.16173924151793348,A_h=-0.3042140374816098,K_h=-0.2131404181642238,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35200000000000004, MAE_h(kcal/mol): 0.21)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35200000000000004, MAE_h(kcal/mol): 0.21)"""),
+)
+
+entry(
+ index = 820,
+ label = "COC=O + [OH] <=> O + CO[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4454133336254837,B_g=-1.1567757101385048,E_g=-0.06491854255270209,L_g=0.3061786004224549,A_g=0.7239121218664794,K_g=-0.22956064572949622,S_h=-0.5992210187926919,B_h=-1.3712722631686105,E_h=0.20111113538091482,L_h=0.3516714273287409,A_h=1.5742893178204946,K_h=-1.4666048790107393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.262)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.15, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.348, MAE_h(kcal/mol): 0.262)"""),
+)
+
+entry(
+ index = 821,
+ label = "COC=O + [OH] <=> O + [CH2]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05200960472125353,B_g=-2.5178659661248997,E_g=0.5320740167847028,L_g=0.2011257962983838,A_g=0.8791639074043834,K_g=0.0240805569428214,S_h=0.56633658090974,B_h=-4.99210837232081,E_h=0.6081861698249813,L_h=0.3914684877983231,A_h=2.0838954785839654,K_h=-1.668529695311183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.491, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.648)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.491, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.853, MAE_h(kcal/mol): 0.648)"""),
+)
+
+entry(
+ index = 822,
+ label = "COC=O + [O]O <=> OO + CO[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3261614309326927,B_g=-1.639508409181311,E_g=-0.11412791203737793,L_g=0.30393548004969895,A_g=0.14774539579377943,K_g=-0.7093684917372381,S_h=-0.3600794634972086,B_h=-1.7540321659903515,E_h=0.11603383130834705,L_h=0.29938326517557656,A_h=0.5275437932867839,K_h=-1.9232924581698787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.41200000000000003, MAE_h(kcal/mol): 0.34)"""),
+)
+
+entry(
+ index = 823,
+ label = "COC=O + [O][O] <=> [O]O + CO[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14839047616241513,B_g=0.5606921276841776,E_g=-0.16091823013966985,L_g=0.053101843072693534,A_g=-0.5273312099834835,K_g=0.7419377198946066,S_h=-0.01334876535551835,B_h=1.1839570511260185,E_h=0.23510247253277566,L_h=0.14504778697948467,A_h=-0.6889678250791341,K_h=-0.47479381223334627,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.35200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.35200000000000004)"""),
+)
+
+entry(
+ index = 824,
+ label = "COC=O + [O][O] <=> [O]O + [CH2]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3514221917317681,B_g=0.5124797005873933,E_g=-0.28968506826983753,L_g=0.03697483385680096,A_g=-0.17023524319121508,K_g=0.7425461479695699,S_h=0.2719087058386832,B_h=1.1709601477897558,E_h=0.08502599086142633,L_h=0.1332750702518831,A_h=-0.6002619439329904,K_h=-0.33075029810048756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.313)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.532, MAE_h(kcal/mol): 0.313)"""),
+)
+
+entry(
+ index = 825,
+ label = "COC=O + [O] <=> [OH] + CO[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13400078566659823,B_g=0.43938769654572757,E_g=-0.0891896914226204,L_g=0.0425313215775494,A_g=-0.26795025812205503,K_g=1.328652976086247,S_h=0.08984210224999059,B_h=0.9112200034503372,E_h=0.23257346426937434,L_h=0.04654108250531905,A_h=-0.2789459462238,K_h=0.34166535115615304,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16899999999999998)"""),
+)
+
+entry(
+ index = 826,
+ label = "COC=O + [O] <=> [OH] + [CH2]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5362670391808348,B_g=0.6394579067863438,E_g=-0.10095507769148748,L_g=-0.05286726839318964,A_g=0.04192289350258618,K_g=1.8724850486810827,S_h=0.5626053774138813,B_h=1.2653691258313378,E_h=0.24299737658982853,L_h=-0.05530831115177701,A_h=-0.337413685090145,K_h=1.0816531690273836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.18)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11900000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.287, MAE_h(kcal/mol): 0.18)"""),
+)
+
+entry(
+ index = 827,
+ label = "COCO[O] + C=O <=> COCOO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3400673111520328,B_g=-0.12189086783720982,E_g=-0.4201525728264084,L_g=0.23530039491860708,A_g=0.36972634719180614,K_g=-0.35936840899996236,S_h=-0.31506311640866486,B_h=0.11209737496792234,E_h=-0.2675690742678612,L_h=0.22105731359748013,A_h=0.6330290944761903,K_h=-1.3210512903785743,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.135)"""),
+)
+
+entry(
+ index = 828,
+ label = "COCO[O] + CC=O <=> COCOO + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.603106161921975,B_g=-0.2584646445196164,E_g=-0.610913100474214,L_g=0.3352951825158755,A_g=0.2200237189159161,K_g=-1.088155285924882,S_h=-0.6577327404114439,B_h=-0.031484320264662996,E_h=-0.3823420666738748,L_h=0.3422224660199748,A_h=0.35203795026546575,K_h=-2.2691728230983674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.13, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.223)"""),
+)
+
+entry(
+ index = 829,
+ label = "CO[O] + C=O <=> COO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5354606887200403,B_g=-0.07808404643985802,E_g=-0.44823556023826494,L_g=0.2730156051075922,A_g=0.26710725536758795,K_g=-0.40271341149704093,S_h=-0.48219757555518783,B_h=0.11588722213365711,E_h=-0.3025720147250826,L_h=0.2282411631572868,A_h=0.5661459889826431,K_h=-1.3118295732905774,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.105, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.134)"""),
+)
+
+entry(
+ index = 830,
+ label = "CO[O] + CC=O <=> COO + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5258724486953187,B_g=-0.14153649724566078,E_g=-0.4931272895283223,L_g=0.29716946663775856,A_g=0.03477569623645197,K_g=-0.5864513596771987,S_h=-0.5575107085934061,B_h=0.10479623806836372,E_h=-0.2448299912734527,L_h=0.2726344212533984,A_h=0.16741301657843388,K_h=-1.5713351429504925,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.19399999999999998)"""),
+)
+
+entry(
+ index = 831,
+ label = "CO[O] + CCCC <=> COO + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18473489056804937,B_g=0.5974617086964127,E_g=1.8628821477388922,L_g=-0.583885699120125,A_g=-2.0796951257290983,K_g=1.6763146424872184,S_h=0.0768232075375246,B_h=0.310342300983649,E_h=1.9785787779454524,L_h=-0.5834971848071966,A_h=-2.0356463991935083,K_h=0.828913612779409,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.125, MAE_g(kcal/mol): 0.705, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.119, MAE_h(kcal/mol): 0.7)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.125, MAE_g(kcal/mol): 0.705, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.119, MAE_h(kcal/mol): 0.7)"""),
+)
+
+entry(
+ index = 832,
+ label = "CO[O] + CCC <=> COO + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05596805243788171,B_g=-0.31913885146504495,E_g=-0.010101372136136346,L_g=-0.004171031019928577,A_g=0.4914925972305295,K_g=0.3680623330590754,S_h=0.3826646068581926,B_h=-0.7254515182007237,E_h=0.05329976545852494,L_h=-0.01894190536993927,A_h=0.5650684115486722,K_h=-0.39573481478180017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.158)"""),
+)
+
+entry(
+ index = 833,
+ label = "CO[O] + CCC <=> COO + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01760043142152639,B_g=-0.21380748990906295,E_g=0.013143512510952445,L_g=0.005094668820475152,A_g=0.31128059970166455,K_g=0.3619633913919742,S_h=0.2949703290174096,B_h=-0.5131027895798256,E_h=0.11117373716737576,L_h=-0.009207056170527757,A_h=0.3559157629360145,K_h=-0.4355025534164443,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.135)"""),
+)
+
+entry(
+ index = 834,
+ label = "CO[O] + [O]O <=> COO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1222639104164949,B_g=-5.088188694953858,E_g=0.0026243042269497906,L_g=0.7444593976992735,A_g=0.755997539747371,K_g=-2.4125419350276522,S_h=-0.6285795060243509,B_h=-8.300439695162684,E_h=-0.0031887495495060304,L_h=0.8513008337545618,A_h=2.2003544764989127,K_h=-4.543293705842521,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2329999999999999, MAE_h(kcal/mol): 1.0070000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2329999999999999, MAE_h(kcal/mol): 1.0070000000000001)"""),
+)
+
+entry(
+ index = 835,
+ label = "C[CH2] + CCC <=> CC + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0006230889924322128,B_g=-0.13048949593277437,E_g=-0.23606276262699474,L_g=0.0918139956495702,A_g=0.3719474761883586,K_g=0.17409106448556028,S_h=0.09036256482013987,B_h=-0.05219286618961595,E_h=-0.032671854579651445,L_h=0.11799106379045762,A_h=0.4011666847040622,K_h=-0.8756379567530905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.092)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.092)"""),
+)
+
+entry(
+ index = 836,
+ label = "C[CH2] + CCC <=> CC + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.012410466637502782,B_g=-0.12400203995274485,E_g=-0.23178910518478318,L_g=0.09191662207185315,A_g=0.38332434814429733,K_g=0.2486271688979219,S_h=0.08763563417090713,B_h=-0.0306046652165234,E_h=-0.01052653874273715,L_h=0.12650905683994268,A_h=0.39633591239802884,K_h=-0.7794916599914329,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.153, MAE_h(kcal/mol): 0.098)"""),
+)
+
+entry(
+ index = 837,
+ label = "C[CH]C + CCC <=> CCC + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.047266797920034215,B_g=-0.11184080891221497,E_g=-0.24331991677414638,L_g=0.08099423855745318,A_g=0.40570423866071553,K_g=0.03978239955211317,S_h=0.09102963656497905,B_h=0.02373602538230006,E_h=0.001568718169182277,L_h=0.13473383154004792,A_h=0.3398473973899979,K_h=-1.0556227100611861,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)"""),
+)
+
+entry(
+ index = 838,
+ label = "C[C](C)C=O + C=C(C)C <=> CC(C)C=O + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05749278785465701,B_g=-0.14209361210948254,E_g=-0.1617978851878094,L_g=0.036945512021862977,A_g=0.3848930663134797,K_g=-0.47456656801257674,S_h=0.009382987180155677,B_h=-0.03731936541732231,E_h=0.009229047546731248,L_h=0.08721046756430632,A_h=0.4520693901564067,K_h=-1.7276425145461638,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.145)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.115, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.145)"""),
+)
+
+entry(
+ index = 839,
+ label = "C[C](C)C=O + C=O <=> CC(C)C=O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6102240373531713,B_g=0.21308177449434781,E_g=-0.5680519082536122,L_g=0.2911218381817988,A_g=0.12925797886537893,K_g=-0.7860744119350108,S_h=-0.676894559543418,B_h=0.6633552022608028,E_h=-0.3463641752049654,L_h=0.27615304144595676,A_h=0.3315786399374857,K_h=-1.9625837169867806,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.22899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.22899999999999998)"""),
+)
+
+entry(
+ index = 840,
+ label = "C[C](C)C=O + [H][H] <=> CC(C)C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4174256421771756,B_g=-0.09108094977612052,E_g=-0.41578361942064845,L_g=0.24744696504166797,A_g=-0.4378996134226247,K_g=0.1280264617979835,S_h=-0.3644264255267651,B_h=0.13028424308820846,E_h=-0.13487311025600335,L_h=0.224597925166242,A_h=-0.8108660233750784,K_h=-1.1417262783565834,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.209)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.209)"""),
+)
+
+entry(
+ index = 841,
+ label = "C[C](C)C=O + [O]O <=> CC(C)C=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0763679082798114,B_g=-5.034419780136325,E_g=-0.0841903185656937,L_g=0.740882133836839,A_g=0.39080141605348384,K_g=-2.770041077050318,S_h=-0.6505488908516373,B_h=-8.1518219747795,E_h=0.0004618189002732872,L_h=0.8865896621024284,A_h=1.3576302794637125,K_h=-5.191570154486463,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.196, MAE_h(kcal/mol): 0.9590000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.196, MAE_h(kcal/mol): 0.9590000000000001)"""),
+)
+
+entry(
+ index = 842,
+ label = "C[O] + CO <=> CO + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30772532721543366,B_g=1.3946490960729205,E_g=-0.25206515404440083,L_g=0.05898820143649432,A_g=-0.19429380875783298,K_g=0.5939650798800578,S_h=-0.15185045268509753,B_h=1.8907012386363067,E_h=0.04679764856102643,L_h=0.02165417510170302,A_h=-0.319021564125293,K_h=-0.2564341074501608,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.441, MAE_h(kcal/mol): 0.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.235, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.441, MAE_h(kcal/mol): 0.354)"""),
+)
+
+entry(
+ index = 843,
+ label = "O=CCCO + CO[O] <=> COO + O=[C]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8442855847456485,B_g=-0.3214186241314734,E_g=-0.6647479894203571,L_g=0.3988575902026957,A_g=-0.023061623178726374,K_g=-1.1036665366070768,S_h=-0.8339423074712737,B_h=-0.2674371260106403,E_h=-0.46170161293353523,L_h=0.36517413231768375,A_h=0.15695245196430718,K_h=-2.0907714488769233,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.183, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.212)"""),
+)
+
+entry(
+ index = 844,
+ label = "O=CCCO + C[O] <=> CO + O=[C]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8548561062407927,B_g=-0.2369644090513378,E_g=-0.5636682939303832,L_g=0.3974134898319998,A_g=-0.3090961229987846,K_g=-0.7996430910525641,S_h=-0.9521166327300938,B_h=-0.08292947966336028,E_h=-0.2598354403029673,L_h=0.35420043559214226,A_h=0.15818396903170262,K_h=-1.787143848094073,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.3, MAE_h(kcal/mol): 0.244)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.3, MAE_h(kcal/mol): 0.244)"""),
+)
+
+entry(
+ index = 845,
+ label = "O=CCCO + [CH3] <=> C + O=[C]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28442179889846897,B_g=-0.0581598595994962,E_g=-0.43542924882909934,L_g=0.21297181761333037,A_g=-0.016134339674627064,K_g=0.024645002265377643,S_h=-0.18368663496901638,B_h=0.17571109586588404,E_h=-0.21967185689666027,L_h=0.16634276960319733,A_h=-0.0854951402204341,K_h=-0.9030318810439043,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.076, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.154)"""),
+)
+
+entry(
+ index = 846,
+ label = "O=CCCO + [H] <=> [H][H] + O=[C]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05770537115795741,B_g=0.336380090408581,E_g=-0.4575525732898102,L_g=0.18062983367673127,A_g=-0.552254769680772,K_g=0.841104165654877,S_h=-0.006736691577002396,B_h=1.0131427016947783,E_h=-0.061465896488754175,L_h=0.1480019618494868,A_h=-1.1971078940957054,K_h=-0.22434135911053465,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.29600000000000004)"""),
+)
+
+entry(
+ index = 847,
+ label = "O=CCCO + [OH] <=> O + O=[C]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25924167314547303,B_g=-1.4625951180829695,E_g=-0.06722763705406852,L_g=0.30061478224297195,A_g=0.25362654175484867,K_g=-0.36067323065470275,S_h=-0.25447687496805027,B_h=-1.9622758377199319,E_h=0.403541753334039,L_h=0.270193378494811,A_h=0.5410684896519302,K_h=-1.3871500367875302,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.428, MAE_h(kcal/mol): 0.337)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.158, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.428, MAE_h(kcal/mol): 0.337)"""),
+)
+
+entry(
+ index = 848,
+ label = "O=CCCO + [O]O <=> OO + O=[C]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2676717006901441,B_g=-4.577556269967557,E_g=-0.07847256075278634,L_g=0.6034287021062928,A_g=-0.07765154937452272,K_g=-1.9490956729153068,S_h=0.0009456291767500644,B_h=-6.9538710779293265,E_h=0.40454602618066504,L_h=0.6866440696602986,A_h=-0.19022540416018735,K_h=-3.726856533829224,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.444, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.156, MAE_h(kcal/mol): 0.858)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.444, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.156, MAE_h(kcal/mol): 0.858)"""),
+)
+
+entry(
+ index = 849,
+ label = "O=CCCO + [O][O] <=> [O]O + O=[C]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05901019281269781,B_g=0.3736701339909653,E_g=-0.4779092571955073,L_g=0.17246370264650202,A_g=-0.5082793477325268,K_g=0.30806985877595505,S_h=-0.1619151725275614,B_h=0.9045786078368832,E_h=-0.12103320416527372,L_h=0.27050125776165984,A_h=-1.0454773551726426,K_h=-0.8119949140201908,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.54, MAE_h(kcal/mol): 0.33)"""),
+)
+
+entry(
+ index = 850,
+ label = "O=CCCO + [O] <=> [OH] + O=[C]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5661826412763156,B_g=0.8384065568405821,E_g=-0.3987403028629438,L_g=-0.00392912588169019,A_g=-0.0657468843897002,K_g=1.1485289440621962,S_h=0.8095538712616035,B_h=1.8982369502153695,E_h=-0.0019499020233761015,L_h=-0.11752191443144985,A_h=-1.0326783742222116,K_h=0.7279951873815941,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.244)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34299999999999997, MAE_h(kcal/mol): 0.244)"""),
+)
+
+entry(
+ index = 851,
+ label = "O=CCO + CO[O] <=> COO + O=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6416350530304893,B_g=-0.24556303714690236,E_g=-0.48411082528489147,L_g=0.32460004322224495,A_g=-0.010973696725541443,K_g=-0.9315693568972998,S_h=-0.6967894245488419,B_h=-0.02578122336922462,E_h=-0.21710619633958644,L_h=0.26554586765714017,A_h=0.1885393986512531,K_h=-1.9326827758087688,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.221)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.161, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.258, MAE_h(kcal/mol): 0.221)"""),
+)
+
+entry(
+ index = 852,
+ label = "O=CCO + C[O] <=> CO + O=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48743152309161836,B_g=0.4713045138757258,E_g=-0.6384609643984523,L_g=0.27986958402434653,A_g=0.3716909101326512,K_g=-0.4719495942443615,S_h=-0.39168107110162353,B_h=1.7002192684204123,E_h=-0.28170952916670516,L_h=0.07771752350313318,A_h=0.5391405790047575,K_h=-0.957211301550569,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.408)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.408)"""),
+)
+
+entry(
+ index = 853,
+ label = "O=CCO + [CH3] <=> C + O=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34064641739205803,B_g=0.09932771585242924,E_g=-0.2898316774445274,L_g=0.1726176422799265,A_g=-0.21196021430796985,K_g=0.0839704048036588,S_h=-0.22514037911259477,B_h=0.6116388158889291,E_h=-0.024982203367164488,L_h=0.07907365836901507,A_h=-0.31449867108610857,K_h=-0.8206741771618348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.22)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.22)"""),
+)
+
+entry(
+ index = 854,
+ label = "O=CCO + [H] <=> [H][H] + O=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1391321067807459,B_g=0.571973703676568,E_g=-0.5025542594608849,L_g=0.18932375773584426,A_g=-0.5025029462497435,K_g=0.6715506551259701,S_h=-0.09712857823208025,B_h=1.8320722296778027,E_h=-0.02931450447925199,L_h=0.08088428167643573,A_h=-1.055725336483469,K_h=-0.321264684498049,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.426)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.192, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.426)"""),
+)
+
+entry(
+ index = 855,
+ label = "O=CCO + [OH] <=> O + O=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4484041607891584,B_g=-1.9622025331325867,E_g=-0.06618671191377,L_g=0.4118398326214892,A_g=0.22213489103145115,K_g=-0.7995404646302812,S_h=-0.6216668834377206,B_h=-2.506239858571988,E_h=0.5532663729861326,L_h=0.3770348145500992,A_h=0.33173257957091007,K_h=-1.9268990438672513,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.53, MAE_h(kcal/mol): 0.426)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.53, MAE_h(kcal/mol): 0.426)"""),
+)
+
+entry(
+ index = 856,
+ label = "O=CCO + [O]O <=> OO + O=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5419188228651318,B_g=-1.0990116953106714,E_g=-0.21512697248127238,L_g=0.33806609591751524,A_g=0.27113167721282655,K_g=-0.7618765676524373,S_h=-0.5780726453436691,B_h=-1.1204166348154017,E_h=0.0872691112341823,L_h=0.28702411174921527,A_h=0.4337139214852272,K_h=-1.7995982974839826,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.332, MAE_h(kcal/mol): 0.272)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.207, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.332, MAE_h(kcal/mol): 0.272)"""),
+)
+
+entry(
+ index = 857,
+ label = "O=CCO + [O][O] <=> [O]O + O=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2219956123154957,B_g=0.3391583342689552,E_g=-0.5164674701389596,L_g=0.22843908554311826,A_g=-0.3495895770481439,K_g=0.00018326146836241555,S_h=-0.40066088305138187,B_h=1.0289764925612908,E_h=-0.0936905930856013,L_h=0.2992366560008866,A_h=-0.756144148922061,K_h=-1.1902319238027474,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.35)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.35)"""),
+)
+
+entry(
+ index = 858,
+ label = "O=CCO + [O] <=> [OH] + O=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0358166213767505,B_g=0.3322090593886524,E_g=-0.3341736223294975,L_g=0.17057977475173638,A_g=-0.21349961064221412,K_g=0.6266735867533817,S_h=-0.1371895352161043,B_h=1.0533795896884302,E_h=0.12612054252701438,L_h=0.1332164265820071,A_h=-0.5104564939766723,K_h=-0.17345331457565905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.34, MAE_h(kcal/mol): 0.22699999999999998)"""),
+)
+
+entry(
+ index = 859,
+ label = "OO + CC(=O)O[O] <=> CC(=O)OO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6426906390882569,B_g=-0.7319389741807533,E_g=-0.5175523780316651,L_g=0.34396711519878503,A_g=0.16587362024418958,K_g=-0.6698866409932394,S_h=0.06057891098188008,B_h=-3.2682190526467085,E_h=-0.6050414030278821,L_h=0.47971988050292796,A_h=1.1753730839479228,K_h=-2.6150458575681212,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42200000000000004, MAE_h(kcal/mol): 0.34299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13, MAE_g(kcal/mol): 0.109, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42200000000000004, MAE_h(kcal/mol): 0.34299999999999997)"""),
+)
+
+entry(
+ index = 860,
+ label = "OO + CCCCO[O] <=> CCCCOO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8895145151374926,B_g=-1.155360931602747,E_g=-0.42880251413311443,L_g=0.4227109029247477,A_g=0.0310298318231242,K_g=-0.9577904077905941,S_h=-0.2465379881585904,B_h=-3.6394188220441483,E_h=-0.46303575642321365,L_h=0.5398516335020038,A_h=1.0850325105039864,K_h=-2.7889976433377264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.371)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.371)"""),
+)
+
+entry(
+ index = 861,
+ label = "OO + [H] <=> [H][H] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7460574377033936,B_g=-1.2286655189477131,E_g=-0.1990805983114593,L_g=0.36738060039676723,A_g=-0.35404649595871784,K_g=0.3919816199097379,S_h=-0.2066236403492563,B_h=-3.6079345017794857,E_h=-0.17959623899516725,L_h=0.5358052202805615,A_h=0.5898160402363327,K_h=-1.7371427890660713,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.34600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.136, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45399999999999996, MAE_h(kcal/mol): 0.34600000000000003)"""),
+)
+
+entry(
+ index = 862,
+ label = "OO + [OH] <=> O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5862607677501018,B_g=-1.5953277343884997,E_g=-0.10671681825680182,L_g=0.3648735835095694,A_g=0.7040245873197901,K_g=-0.2871780513826397,S_h=0.05112994967311394,B_h=-4.419042430292802,E_h=-0.15981133087076085,L_h=0.523072213458741,A_h=2.3176491467095937,K_h=-2.2994256262956347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)"""),
+)
+
+entry(
+ index = 863,
+ label = "[CH2] + CC <=> [CH3] + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06180309759054102,B_g=-0.1851600571746502,E_g=-0.15657859856884784,L_g=0.1126324984555406,A_g=0.27130027776371995,K_g=0.684892090022754,S_h=0.05789596308505432,B_h=-0.25461615368400564,E_h=0.021294982623712686,L_h=0.16871050777443974,A_h=0.33296409663830556,K_h=-0.3569933403699855,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.134)"""),
+)
+
+entry(
+ index = 864,
+ label = "[CH2] + [H][H] <=> [CH3] + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23700106134501028,B_g=-0.09796425052781287,E_g=-0.08129478736556754,L_g=0.14817789285911473,A_g=0.15761952370914636,K_g=1.28623894184845,S_h=-0.10931913110754811,B_h=-0.12425127554971775,E_h=0.06694174916342316,L_h=0.17434030008253318,A_h=0.30366425307652256,K_h=0.24147997163178772,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.091)"""),
+)
+
+entry(
+ index = 865,
+ label = "[CH2]C(=C)CO + C=C(C)C <=> C=C(C)CO + [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33190851058053805,B_g=-1.896404335531745,E_g=0.7736566148387735,L_g=0.04310309735884014,A_g=0.2491256400918677,K_g=-0.257086518277531,S_h=0.04096993386710162,B_h=-4.266400288064379,E_h=0.7602492058133792,L_h=0.29900208132138273,A_h=1.4540331422810775,K_h=-2.2668857199732044,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.621)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.387, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.621)"""),
+)
+
+entry(
+ index = 866,
+ label = "[CH2]C(=C)CO + C=O <=> C=C(C)CO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7156067121202948,B_g=-1.957599005047323,E_g=-0.22982454224393808,L_g=0.43288557964822905,A_g=0.6225172166509222,K_g=-0.976402442517481,S_h=-0.39032493623574166,B_h=-4.105753284897886,E_h=-0.26350800012895004,L_h=0.6152893843387085,A_h=1.8945204076369795,K_h=-2.894101760672939,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.40399999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.552, MAE_h(kcal/mol): 0.40399999999999997)"""),
+)
+
+entry(
+ index = 867,
+ label = "[CH2]C(=C)CO + [H][H] <=> C=C(C)CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05241277995165084,B_g=0.14206429027454454,E_g=-0.060864798872525445,L_g=0.05345370509194937,A_g=0.09153543821765933,K_g=1.3391795148289845,S_h=0.2132577055039757,B_h=0.22472987342346296,E_h=0.15156456479445216,L_h=0.06941211375694852,A_h=-0.024124539695228386,K_h=0.35359200751717906,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.11)"""),
+)
+
+entry(
+ index = 868,
+ label = "[CH2]C=C + [CH]=O <=> C=CC + [C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34055845188724404,B_g=-0.3922821687178522,E_g=-0.1571503743501386,L_g=0.17505135457977936,A_g=0.37222603362026946,K_g=0.0709661710086618,S_h=-0.23409086922741515,B_h=-0.5430330525927752,E_h=-0.04349161167176845,L_h=0.20120643134446328,A_h=0.5749205480878355,K_h=-1.0652695937557837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10800000000000001, MAE_h(kcal/mol): 0.085)"""),
+)
+
+entry(
+ index = 869,
+ label = "[CH2]OC + C=O <=> COC + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6586490477532561,B_g=-0.24390635347290612,E_g=-0.3514075308142991,L_g=0.29218475469830085,A_g=0.18911850489127835,K_g=-0.34280890271873454,S_h=-0.6339527322767369,B_h=-0.18155347147727782,E_h=-0.20298773281694596,L_h=0.25917569901686255,A_h=0.6615079266597097,K_h=-1.383484807420282,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.113, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.135)"""),
+)
+
+entry(
+ index = 870,
+ label = "[CH2]OC + CC=O <=> COC + C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5426665296560504,B_g=-0.20438051997650034,E_g=-0.440560569943247,L_g=0.27325751024583056,A_g=0.02975433200332179,K_g=-0.5727214104674866,S_h=-0.5293177643005321,B_h=-0.05688435977969379,E_h=-0.2107213667818399,L_h=0.2360920844619327,A_h=0.13958659522228467,K_h=-1.6408132308360515,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.1, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.16399999999999998)"""),
+)
+
+entry(
+ index = 871,
+ label = "[CH3] + CCC <=> C + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.018905253076266785,B_g=-0.11986033076775426,E_g=-0.17480944944154095,L_g=0.08479874664065692,A_g=0.27915852952710035,K_g=0.45158557987992987,S_h=0.10736922908417204,B_h=-0.12817307097267344,E_h=0.00024923559697288513,L_h=0.10432708870935593,A_h=0.3150704468673993,K_h=-0.5742388154255275,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.084)"""),
+)
+
+entry(
+ index = 872,
+ label = "[CH3] + CCC <=> C + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.030626656592726887,B_g=-0.1178517850745022,E_g=-0.17063841842161237,L_g=0.092239162256171,A_g=0.2934162717656963,K_g=0.529361747052939,S_h=0.08444688462140108,B_h=-0.11578459571137416,E_h=0.0016493532152617397,L_h=0.12650905683994268,A_h=0.32958475516170266,K_h=-0.48774673281720177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14400000000000002, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14400000000000002, MAE_h(kcal/mol): 0.09300000000000001)"""),
+)
+
+entry(
+ index = 873,
+ label = "[CH3] + CO <=> C + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07268149835253401,B_g=-2.2979595345487356,E_g=-0.04377749956241383,L_g=0.26867597353677014,A_g=0.015679851233088272,K_g=-0.08251164351549398,S_h=0.6951767236272526,B_h=-4.968174424552679,E_h=-0.02046664078671457,L_h=0.3990188602948546,A_h=0.44335347472109027,K_h=-1.883678659168659,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.626, MAE_h(kcal/mol): 0.501)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.626, MAE_h(kcal/mol): 0.501)"""),
+)
+
+entry(
+ index = 874,
+ label = "[CH3] + [OH] <=> O + [CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04987644122951502,B_g=-0.9448521481242076,E_g=0.11377605001812206,L_g=0.09136683766676591,A_g=0.7485644545905916,K_g=0.835511025640456,S_h=0.2489130567885673,B_h=-1.4426416094076695,E_h=0.22558020663666456,L_h=0.09972356062409206,A_h=1.107888880838147,K_h=-0.10184206319836157,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28800000000000003, MAE_h(kcal/mol): 0.23199999999999998)"""),
+)
+
+entry(
+ index = 875,
+ label = "[CH3] + [O]O <=> C + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6877436384704732,B_g=-4.960030284898653,E_g=0.3318791887456001,L_g=0.5628692739283232,A_g=0.7277092994909488,K_g=-1.4993133858840633,S_h=-0.17440627421114363,B_h=-8.274768428674477,E_h=0.3570959667922684,L_h=0.7184802519442174,A_h=2.0372810914913013,K_h=-3.684596439224851,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.188, MAE_h(kcal/mol): 0.9590000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.188, MAE_h(kcal/mol): 0.9590000000000001)"""),
+)
+
+entry(
+ index = 876,
+ label = "[CH]=C + CCC <=> C=C + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07109078880714824,B_g=-0.22954598481202726,E_g=-0.188773973330757,L_g=0.10292697109106706,A_g=0.39260470890217014,K_g=0.33119012562455735,S_h=0.09432834299550252,B_h=-0.3724899301347113,E_h=-0.0242931402461218,L_h=0.11049200450506759,A_h=0.5043648827683056,K_h=-0.5961275652067343,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.085, MAE_h(kcal/mol): 0.066)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.085, MAE_h(kcal/mol): 0.066)"""),
+)
+
+entry(
+ index = 877,
+ label = "[CH]=C + CCC <=> C=C + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11433316488194381,B_g=-0.21217279761127025,E_g=-0.1922999239820499,L_g=0.11668624213571722,A_g=0.376572995649826,K_g=0.29623116791974297,S_h=0.015291336920159954,B_h=-0.3127906742009709,E_h=-0.031308389255035075,L_h=0.14521638753037808,A_h=0.4862659801528334,K_h=-0.6911449713232796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.081)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.113, MAE_h(kcal/mol): 0.081)"""),
+)
+
+entry(
+ index = 878,
+ label = "[CH]=C + [H] <=> [H][H] + [C]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.194205843253019,B_g=-0.09328008739646952,E_g=-0.09954762961446413,L_g=0.13230744969892955,A_g=0.07435284294399923,K_g=1.1238692808793496,S_h=-0.061817758508010016,B_h=-0.13240274566247798,E_h=0.05886358363800787,L_h=0.16434888482741428,A_h=0.1657929851981101,K_h=-0.07341454422598367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.133)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.133)"""),
+)
+
+entry(
+ index = 879,
+ label = "[CH]=C=C + [CH]=O <=> C=C=C + [C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5359811512901895,B_g=-0.33864520215754046,E_g=-0.1616952587655265,L_g=0.21271525155762297,A_g=0.3556738577977761,K_g=0.0785458653401313,S_h=-0.38632250576670657,B_h=-0.595812355481151,E_h=-0.0902745993153259,L_h=0.19607511023031565,A_h=0.732540071796982,K_h=-0.9590145943992551,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.121)"""),
+)
+
+entry(
+ index = 880,
+ label = "[CH]=C=C + [O]O <=> C=C=C + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9684635557080212,B_g=-5.012201159712066,E_g=0.20860286420757038,L_g=0.6535470484740463,A_g=0.8401878583130649,K_g=-1.9418971624380312,S_h=-0.47152442763776065,B_h=-8.367982541942336,E_h=0.17931035110452187,L_h=0.8274768428674478,A_h=2.2633304474869735,K_h=-4.209288684063916,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.976)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.976)"""),
+)
+
+entry(
+ index = 881,
+ label = "[CH]=CC + [CH]=O <=> C=CC + [C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36968969489813364,B_g=-0.33835198380816056,E_g=-0.08696123196733342,L_g=0.1668778930908156,A_g=0.2430413593422355,K_g=0.1468804016631088,S_h=-0.24381838796809216,B_h=-0.5024296416623985,E_h=0.024461740797015227,L_h=0.1401803623797789,A_h=0.6126284278180861,K_h=-0.8595915825832773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.096, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.096, MAE_h(kcal/mol): 0.077)"""),
+)
+
+entry(
+ index = 882,
+ label = "[CH]=CC=C + OO <=> C=CC=C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.606250928719074,B_g=-1.8096043736565706,E_g=-0.1619298334450304,L_g=0.3561210157805804,A_g=0.1622743650055517,K_g=-0.4138850306084138,S_h=0.020576597667732018,B_h=-4.513260816407287,E_h=-0.20303904602808745,L_h=0.49442478072432816,A_h=1.1711947224692598,K_h=-2.2172218620469897,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.48200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.212, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.48200000000000004)"""),
+)
+
+entry(
+ index = 883,
+ label = "[CH]=CC=C + [CH]=O <=> C=CC=C + [C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3878985543946233,B_g=-0.3610544145088966,E_g=-0.16546311455505774,L_g=0.18003606651923704,A_g=0.3565241910109777,K_g=0.07710176496943547,S_h=-0.23993324483880893,B_h=-0.561095302914575,E_h=-0.06540968328791336,L_h=0.15874108389552435,A_h=0.6622043202394869,K_h=-0.9325076556153153,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.1)"""),
+)
+
+entry(
+ index = 884,
+ label = "[CH]=CC=C + [O]O <=> C=CC=C + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8720460319731872,B_g=-4.947524522297602,E_g=0.2526735821193641,L_g=0.6180089845292068,A_g=0.7674843685843273,K_g=-1.7892110374572012,S_h=-0.34780827557566124,B_h=-8.255386695780468,E_h=0.2558550012101356,L_h=0.7502797819344639,A_h=2.164185993102907,K_h=-3.83832348934598,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.991)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.213, MAE_h(kcal/mol): 0.991)"""),
+)
+
+entry(
+ index = 885,
+ label = "[CH]=O + [CH]=O <=> C=O + [C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2959672714053011,B_g=-0.4207463399839026,E_g=-0.12585664601257252,L_g=0.1629634281265944,A_g=0.35966895780807673,K_g=0.4033878137006146,S_h=-0.09209255308148105,B_h=-0.6906171782943958,E_h=-0.01950635069249551,L_h=0.10794833532419726,A_h=0.7051094952124956,K_h=-0.4637614718379288,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.125)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.125)"""),
+)
+
+entry(
+ index = 886,
+ label = "[CH]=O + [OH] <=> O + [C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07993865249968565,B_g=1.4587979404585003,E_g=-0.24364978741719873,L_g=-0.024908898779819524,A_g=-0.09690133401131085,K_g=1.5897859075852205,S_h=0.38965053403216793,B_h=1.6541033525216937,E_h=-0.14006307504002696,L_h=-0.060417640889721166,A_h=0.04270725258717732,K_h=0.8535146322923797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.293)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37200000000000005, MAE_h(kcal/mol): 0.293)"""),
+)
+
+entry(
+ index = 887,
+ label = "[H] + CCC <=> [H][H] + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2061691519077175,B_g=0.09822081658352023,E_g=-0.043249706533530066,L_g=0.01768839692634035,A_g=0.0262650336457014,K_g=1.4484693241015945,S_h=0.332055119755228,B_h=0.17500737182737236,E_h=0.22022897176048203,L_h=0.06076217245024249,A_h=-0.14509176973189164,K_h=0.31369965108404846,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.195)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.195)"""),
+)
+
+entry(
+ index = 888,
+ label = "[H] + CCC <=> [H][H] + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10118232191225686,B_g=0.09186530886071168,E_g=-0.057199569505277145,L_g=0.050748765818920114,A_g=0.009097099289510307,K_g=1.4051609738981885,S_h=0.19125166838301688,B_h=0.21776593762569116,E_h=0.18641356561824912,L_h=0.11929588544519802,A_h=-0.14954135818373107,K_h=0.2090866744840472,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.222)"""),
+)
+
+entry(
+ index = 889,
+ label = "[H][H] + CC(C)(C)O[O] <=> CC(C)(C)OO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38855096522199345,B_g=-0.07130337211044865,E_g=-0.20903536127290565,L_g=0.1955546476601664,A_g=0.05936938529068814,K_g=0.6351989102616014,S_h=-0.285338106240281,B_h=-0.0035626029449653583,E_h=-0.035999882845112914,L_h=0.196419641790837,A_h=0.1581619776554991,K_h=-0.4275343447720465,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.10800000000000001)"""),
+)
+
+entry(
+ index = 890,
+ label = "[H][H] + CC(C)CO[O] <=> CC(C)COO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5374325821196199,B_g=-0.17607761880260886,E_g=-0.212656607887747,L_g=0.23642195510498504,A_g=-0.03136703292491104,K_g=0.5557440680383924,S_h=-0.428780522756911,B_h=-0.13577475668034644,E_h=-0.03086123127223078,L_h=0.20686554548749467,A_h=0.1443220715647695,K_h=-0.4734889905786058,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.11599999999999999)"""),
+)
+
+entry(
+ index = 891,
+ label = "[H][H] + CC(C)O[O] <=> CC(C)OO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.45000220079327863,B_g=-0.07998996571082714,E_g=-0.19908792877019377,L_g=0.20912332677771966,A_g=0.018113563532941152,K_g=0.6306027126350718,S_h=-0.34447291685146525,B_h=-0.021448922257137116,E_h=-0.03663030229627962,L_h=0.19951309537679454,A_h=0.20074461244418998,K_h=-0.40484657498877946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.136, MAE_h(kcal/mol): 0.10300000000000001)"""),
+)
+
+entry(
+ index = 892,
+ label = "[H][H] + CCCCO[O] <=> CCCCOO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38784724118348174,B_g=-0.12817307097267344,E_g=-0.2135949066057626,L_g=0.2028484541009905,A_g=0.1328205818103443,K_g=0.6644254492360393,S_h=-0.3011572361893248,B_h=-0.06386295649493458,E_h=-0.037246060829977334,L_h=0.2187482190961137,A_h=0.22262603176666243,K_h=-0.4530663325442983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.158, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.158, MAE_h(kcal/mol): 0.11599999999999999)"""),
+)
+
+entry(
+ index = 893,
+ label = "[H][H] + CCCO[O] <=> CCCOO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4089956146325045,B_g=-0.12410466637502782,E_g=-0.2130671135768788,L_g=0.20565601979630274,A_g=0.08990807637860107,K_g=0.6911742931582174,S_h=-0.33128542158810587,B_h=-0.054157429130461045,E_h=-0.031616268521883935,L_h=0.22264802314286591,A_h=0.20718075521307802,K_h=-0.42220510127206745,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.11699999999999999)"""),
+)
+
+entry(
+ index = 894,
+ label = "[H][H] + CCO[O] <=> CCOO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4278715458738333,B_g=-0.14525303982405055,E_g=-0.19427181738162946,L_g=0.20668961447786674,A_g=0.04467914598675691,K_g=0.732452106292168,S_h=-0.30105460976704174,B_h=-0.14218890807303097,E_h=-0.027525872548034815,L_h=0.19472630582316827,A_h=0.21818377377355747,K_h=-0.28357879614400183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.09300000000000001)"""),
+)
+
+entry(
+ index = 895,
+ label = "[H][H] + CO[O] <=> COO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4704835024974622,B_g=-0.17172332631431786,E_g=-0.19298165664435807,L_g=0.2198477879062882,A_g=0.05038957334092978,K_g=0.6394065935752024,S_h=-0.36145025928055946,B_h=-0.18389188781358223,E_h=-0.0460059590177008,L_h=0.21321372275156875,A_h=0.27310357061240614,K_h=-0.4401940470065222,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.098)"""),
+)
+
+entry(
+ index = 896,
+ label = "[OH] + [H][H] <=> O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.029805645214463265,B_g=-0.7705998135464883,E_g=0.07910298020395304,L_g=0.1130869868970794,A_g=0.6648652767601091,K_g=1.0948040119970706,S_h=0.0961462967616577,B_h=-1.1658288266756083,E_h=0.192094671137484,L_h=0.17423767366025023,A_h=0.9583255312782124,K_h=0.015188710497877,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.18899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.15, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.18899999999999997)"""),
+)
+
+entry(
+ index = 897,
+ label = "[O] + O <=> [OH] + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6717998907229429,B_g=-0.277780403285015,E_g=-0.6725402670551272,L_g=0.3641551985535887,A_g=-1.926334598544695,K_g=0.14265805743203874,S_h=-0.157304313983563,B_h=-1.770496376308031,E_h=-0.5365749184476837,L_h=0.3604166645989954,A_h=-2.3994204138929036,K_h=-1.433522518741956,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.519, MAE_h(kcal/mol): 0.41)"""),
+)
+
+entry(
+ index = 898,
+ label = "[O]C=O + OO <=> O=CO + [O]O",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.906037369125048,B_g=-5.729787095690674,E_g=-0.20780384420551026,L_g=0.7957946002169533,A_g=0.7063630036560945,K_g=-2.418384310639046,S_h=0.22929674921505436,B_h=-11.252466740755615,E_h=-0.390625485043856,L_h=1.05804176144357,A_h=2.552333783094503,K_h=-5.1440247991345185,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.621, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.508, MAE_h(kcal/mol): 1.197)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.621, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.508, MAE_h(kcal/mol): 1.197)"""),
+)
+
+entry(
+ index = 899,
+ label = "[O]O + CC(=O)CO[O] <=> CC(=O)COO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0270632428315871,B_g=-5.083966350722787,E_g=0.04881352471301301,L_g=0.7043251361279045,A_g=0.7600732748037514,K_g=-2.3900740790064203,S_h=-0.510141284251089,B_h=-8.336256316539435,E_h=0.03223935751431614,L_h=0.8153962468729972,A_h=2.186426604903369,K_h=-4.466851682159189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.601, MAE_g(kcal/mol): 0.486, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.234, MAE_h(kcal/mol): 1.013)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.601, MAE_g(kcal/mol): 0.486, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.234, MAE_h(kcal/mol): 1.013)"""),
+)
+
+entry(
+ index = 900,
+ label = "[O]O + [OH] <=> O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.600005377877283,B_g=-6.5446042363236465,E_g=0.4910527697064597,L_g=0.6437022423936175,A_g=1.8399964555697939,K_g=-2.129930759436604,S_h=0.23801999510910532,B_h=-10.797193940132235,E_h=0.41788013061871443,L_h=0.7145364651450582,A_h=3.8057102784362047,K_h=-4.1816381937173945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8059999999999999, MAE_g(kcal/mol): 0.633, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.656, MAE_h(kcal/mol): 1.34)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8059999999999999, MAE_g(kcal/mol): 0.633, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.656, MAE_h(kcal/mol): 1.34)"""),
+)
+
+entry(
+ index = 901,
+ label = "[O]O + [O]O <=> OO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5905344251923134,B_g=-6.333135162750888,E_g=0.09728251786550467,L_g=0.7087234113686025,A_g=0.9093507364730404,K_g=-2.4279578897462986,S_h=0.11537409002224233,B_h=-9.809883775017822,E_h=0.06536570053550637,L_h=0.7748588100712309,A_h=2.2294050844637234,K_h=-4.537378025643781,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.769, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.492, MAE_h(kcal/mol): 1.225)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.769, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.492, MAE_h(kcal/mol): 1.225)"""),
+)
+
+entry(
+ index = 902,
+ label = "[O]OCCCCO + OO <=> OCCCCOO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3923041600940558,B_g=-7.079441836051254,E_g=0.31427142686533915,L_g=0.7319463046394877,A_g=0.12399470949401036,K_g=-2.0199225652080135,S_h=1.028375394945062,B_h=-14.633296300481662,E_h=0.23815194336632625,L_h=1.1858189876445806,A_h=1.867353727566935,K_h=-5.879958873325571,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7879999999999999, MAE_g(kcal/mol): 0.591, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.965, MAE_h(kcal/mol): 1.5330000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7879999999999999, MAE_g(kcal/mol): 0.591, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.965, MAE_h(kcal/mol): 1.5330000000000001)"""),
+)
+
+entry(
+ index = 903,
+ label = "[O]OCCCCO + [O]O <=> OCCCCOO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6690656296149757,B_g=-4.9754609005347685,E_g=0.24408961494126852,L_g=0.5680079255012053,A_g=1.2281963695887055,K_g=-1.777460312105803,S_h=0.01763708371519887,B_h=-8.354157296769076,E_h=0.2190194460692901,L_h=0.6955725683989155,A_h=2.776792429544789,K_h=-3.681788873529539,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.966)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.474, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.966)"""),
+)
+
+entry(
+ index = 904,
+ label = "[O]OCO + [O]O <=> OCOO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7783187865939134,B_g=-6.414393297822783,E_g=0.16007522738520272,L_g=0.7546927180926306,A_g=1.083800993436591,K_g=-2.476228960512959,S_h=0.24630341347908652,B_h=-11.396818134155323,E_h=0.1369842823715384,L_h=0.9232859385273186,A_h=2.9290827097539567,K_h=-4.965315545646225,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.759, MAE_g(kcal/mol): 0.599, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.672, MAE_h(kcal/mol): 1.3559999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.759, MAE_g(kcal/mol): 0.599, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.672, MAE_h(kcal/mol): 1.3559999999999999)"""),
+)
+
+entry(
+ index = 905,
+ label = "[CH2]C(=C)CO <=> C=C(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0755403772589877,B_g=-1.8734599996927708,E_g=0.30626656592726886,L_g=0.13155241244927637,A_g=0.1453996489987405,K_g=-0.27303759648379566,S_h=0.1959578228905637,B_h=-4.23573697917798,E_h=0.2625990232458725,L_h=0.3339683694849316,A_h=0.6805891107456044,K_h=-1.1753877448653918,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.425)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.425)"""),
+)
+
+entry(
+ index = 906,
+ label = "[CH2]C=C=C <=> C=C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3515907922826615,B_g=0.27044994455051835,E_g=0.021888749781206914,L_g=-0.09885856649342144,A_g=-0.040405488544545384,K_g=0.3422517878549128,S_h=0.38216613566424684,B_h=0.4131666456524331,E_h=0.05667177647639339,L_h=-0.08475476388824994,A_h=-0.3541271310047973,K_h=0.49751823431028575,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.066)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.066)"""),
+)
+
+entry(
+ index = 907,
+ label = "[CH]=CC <=> C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.014506977835568816,B_g=-0.004456918910573946,E_g=-0.021023755650536314,L_g=0.008085495984149774,A_g=-0.039086005972335996,K_g=-0.06871572017717134,S_h=0.011985300030901978,B_h=0.020935790145722354,E_h=0.004530223497918913,L_h=-0.009844806080428965,A_h=0.03295041201156231,K_h=-0.025414700432499788,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013999999999999999, MAE_g(kcal/mol): 0.01, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.015, MAE_h(kcal/mol): 0.012)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.013999999999999999, MAE_g(kcal/mol): 0.01, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.015, MAE_h(kcal/mol): 0.012)"""),
+)
+
+entry(
+ index = 908,
+ label = "[CH2]C(OO)C(C)=O <=> CC(=O)C(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0335360378941478,B_g=-0.17031587823729452,E_g=0.20784782695791723,L_g=0.17163536080950392,A_g=-0.16119678757158074,K_g=-0.3704227407715833,S_h=-1.1170592847150023,B_h=-0.610913100474214,E_h=0.05178236050048413,L_h=0.193157587653986,A_h=0.8093339574995686,K_h=-0.6401836222010591,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.165)"""),
+)
+
+entry(
+ index = 909,
+ label = "[CH2]C(C)(C)OO <=> CC(C)(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9427776283023451,B_g=-1.868138086651526,E_g=0.25907307259457957,L_g=0.3573745242241793,A_g=-0.3554466135770067,K_g=-0.9084564205074319,S_h=-0.9304331357934529,B_h=-3.996851989938204,E_h=0.24554837622943335,L_h=0.5664905205431644,A_h=0.7351717064826662,K_h=-2.0426763091198907,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.541, MAE_h(kcal/mol): 0.38799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.541, MAE_h(kcal/mol): 0.38799999999999996)"""),
+)
+
+entry(
+ index = 910,
+ label = "CC(C)([C]=O)COO <=> CC(C)(C=O)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5253666470426384,B_g=-3.131359388073656,E_g=0.5586909124496601,L_g=0.055425598491528956,A_g=0.6599172171143238,K_g=0.1186801269115003,S_h=1.0453673982916254,B_h=-6.062516617649476,E_h=0.4532642549301297,L_h=0.24706578118747416,A_h=1.4243521148651006,K_h=-0.8154475600841389,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.861, MAE_h(kcal/mol): 0.674)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.861, MAE_h(kcal/mol): 0.674)"""),
+)
+
+entry(
+ index = 911,
+ label = "CC(C)([C]=O)OO <=> CC(C)(C=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34448757776893424,B_g=-0.5784758205740664,E_g=0.3789700556560064,L_g=0.03635907532310324,A_g=0.47774798710334837,K_g=0.27413716529397014,S_h=-0.4657406956962429,B_h=-1.8962357349808519,E_h=0.18310019827025664,L_h=0.22750811728383713,A_h=1.1856430566349527,K_h=-0.1354009032848871,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.389)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.389)"""),
+)
+
+entry(
+ index = 912,
+ label = "[CH2]C(C)(C=O)OO <=> CC(C)(C=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5604795443808772,B_g=-3.167190670367876,E_g=0.5513604537151634,L_g=0.28796974092596533,A_g=0.10671681825680182,K_g=-0.8045691593221459,S_h=-0.2641677414150547,B_h=-6.058382238923219,E_h=0.4152558263917646,L_h=0.4778652744431003,A_h=1.3125406277878235,K_h=-1.8984128812249972,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.6779999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.302, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.6779999999999999)"""),
+)
+
+entry(
+ index = 913,
+ label = "CC(C)([CH]O)OO <=> CC(C)(CO)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0328836270667776,B_g=2.439847893813652,E_g=0.6527993416831276,L_g=-0.1606176813315555,A_g=0.3902443011896622,K_g=1.5900278127234588,S_h=-1.6265188363037832,B_h=1.4923421196275566,E_h=0.20131638822548076,L_h=0.16725174648627494,A_h=1.3266004476405882,K_h=1.301640235649627,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.49, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.083, MAE_h(kcal/mol): 0.826)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.49, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.083, MAE_h(kcal/mol): 0.826)"""),
+)
+
+entry(
+ index = 914,
+ label = "[CH2]C(C)(CO)OO <=> CC(C)(CO)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0023376055201303,B_g=-0.7469664145864714,E_g=0.5580385016222899,L_g=0.1736805587964285,A_g=-0.8811797835563699,K_g=-0.2348312455595993,S_h=-1.2513239668960423,B_h=-2.0829425189484807,E_h=0.47304183259580157,L_h=0.34362258363826365,A_h=-0.24355449145365027,K_h=-0.9536340376881346,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43, MAE_h(kcal/mol): 0.311)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.43, MAE_h(kcal/mol): 0.311)"""),
+)
+
+entry(
+ index = 915,
+ label = "[CH2]C(C)(COO)OO <=> CC(C)(COO)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13122254180622403,B_g=-0.6827735874484844,E_g=-0.6717778993467395,L_g=0.13294519960883072,A_g=-4.909083596693901,K_g=0.2597108225044808,S_h=0.2886368126708045,B_h=-2.115343146554956,E_h=-0.2752000818104722,L_h=0.12208145976430676,A_h=-4.504163717117777,K_h=-0.29645108168177786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.7, MAE_g(kcal/mol): 1.317, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.736, MAE_h(kcal/mol): 1.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.7, MAE_g(kcal/mol): 1.317, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.736, MAE_h(kcal/mol): 1.295)"""),
+)
+
+entry(
+ index = 916,
+ label = "[CH2]C(C)(COO)OO <=> CC(C)(CO[O])OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05852638253622103,B_g=-0.4643185867017506,E_g=-0.022335907764011207,L_g=0.07386903266752246,A_g=-0.08462281563102901,K_g=-0.4054256812288046,S_h=-0.14860305946571553,B_h=-0.4738261916803927,E_h=0.10280968375131513,L_h=0.08894778628438202,A_h=-0.1924905159091468,K_h=-0.45885006448581606,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.115)"""),
+)
+
+entry(
+ index = 917,
+ label = "[CH2]C(C)(O)COO <=> CC(C)(O)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2606197993875584,B_g=-0.8681755497613729,E_g=0.15478263617889618,L_g=-0.005116660196678642,A_g=-0.5860042016943945,K_g=-0.09712857823208025,S_h=0.34327072161900785,B_h=-1.205149407327448,E_h=0.2768860873194064,L_h=-0.007638338001345481,A_h=-1.2833727324832618,K_h=-0.45405594447345526,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.282, MAE_h(kcal/mol): 0.21100000000000002)"""),
+)
+
+entry(
+ index = 918,
+ label = "C[C](C)C(O)OO <=> CC(C)C(O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28233994861787187,B_g=0.12287314930763238,E_g=0.32457805184604144,L_g=-0.054714543994282785,A_g=0.30864163455724575,K_g=0.4603528085263879,S_h=-0.4593705270559653,B_h=-1.284897467900037,E_h=0.06617205099630101,L_h=0.1662548040983834,A_h=0.9642485419356857,K_h=0.012469110307378755,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6779999999999999, MAE_h(kcal/mol): 0.524)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6779999999999999, MAE_h(kcal/mol): 0.524)"""),
+)
+
+entry(
+ index = 919,
+ label = "[CH2]C(C)C(O)OO <=> CC(C)C(O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8279679836026589,B_g=-0.8794791171299667,E_g=0.24491795677826667,L_g=0.17937632523313235,A_g=0.3313440652579818,K_g=0.06216962052726585,S_h=-1.0855383121566669,B_h=-2.739099210732008,E_h=-0.0588049399681319,L_h=0.476325878108856,A_h=1.2235268673748312,K_h=-0.8926226296409191,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.523)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.523)"""),
+)
+
+entry(
+ index = 920,
+ label = "C[C](C)COO <=> CC(C)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4719789160792995,B_g=-2.6779485239688374,E_g=0.5387374037743602,L_g=0.021360956752323156,A_g=0.5595778979565341,K_g=-0.16488400831503253,S_h=0.9950804513729785,B_h=-5.539429743273266,E_h=0.4356271712149307,L_h=0.22504508314904628,A_h=1.3195338854205334,K_h=-1.2080595994450432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.5820000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.5820000000000001)"""),
+)
+
+entry(
+ index = 921,
+ label = "[CH2]C(C)COO <=> CC(C)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3197546099987426,B_g=-2.9536983901843965,E_g=0.4821535928027808,L_g=0.08401438755606577,A_g=0.5759468123106651,K_g=-0.022079341708303824,S_h=0.861402205890698,B_h=-5.928926337672009,E_h=0.3343862056327979,L_h=0.28047068164057526,A_h=1.3454543875057134,K_h=-1.2505615991876546,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8059999999999999, MAE_h(kcal/mol): 0.626)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8059999999999999, MAE_h(kcal/mol): 0.626)"""),
+)
+
+entry(
+ index = 922,
+ label = "[CH2]C(C)CO <=> CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2624524140711826,B_g=-0.6288947157499343,E_g=0.30381819270994703,L_g=0.06238953428930075,A_g=-0.016090356922220085,K_g=0.0633718157597233,S_h=-0.4568781710862365,B_h=-1.7575068034305033,E_h=0.29771192058411133,L_h=0.2343914180355295,A_h=0.32163853789350827,K_h=-0.46048475678360884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.28300000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.28300000000000003)"""),
+)
+
+entry(
+ index = 923,
+ label = "C[C](C)OO <=> CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5975570046599611,B_g=-2.6755514639626563,E_g=0.5074876581892012,L_g=-0.01652285398755539,A_g=0.46888546249334195,K_g=-0.19850149207143405,S_h=1.1846974274582025,B_h=-5.596321433511694,E_h=0.414522780518315,L_h=0.1635865171190266,A_h=0.960077510915757,K_h=-1.0678645761477954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.593)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37, MAE_g(kcal/mol): 0.282, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.593)"""),
+)
+
+entry(
+ index = 924,
+ label = "[CH2]C(C)OO <=> CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0228115767655792,B_g=-1.9857333056703208,E_g=0.23598212758091525,L_g=0.40201701791726374,A_g=-0.3316446140660962,K_g=-0.9563902901723051,S_h=-0.9772307843544792,B_h=-4.178464105085358,E_h=0.1990072937241143,L_h=0.6059430494522253,A_h=0.8178079677966466,K_h=-2.0534227616246628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.419)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.569, MAE_h(kcal/mol): 0.419)"""),
+)
+
+entry(
+ index = 925,
+ label = "CC(C[CH]O)OO <=> CC(CCO)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.45867413347618813,B_g=1.3872893155034858,E_g=0.19675684289262382,L_g=-0.2872660168874536,A_g=-0.008100156901618768,K_g=1.1643554044699744,S_h=0.26734183004709183,B_h=2.474249736654645,E_h=0.19803967317116075,L_h=-0.3313587261754508,A_h=-0.10783104798444532,K_h=1.5962953549414536,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.32)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.406, MAE_h(kcal/mol): 0.32)"""),
+)
+
+entry(
+ index = 926,
+ label = "CC([CH]CO)OO <=> CC(CCO)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4825347766569747,B_g=-1.3984609346148587,E_g=2.3144530667013528,L_g=-0.2085222291614909,A_g=-1.5245081725545282,K_g=-0.5465736641615371,S_h=-0.05167973407820118,B_h=-2.5407003450828567,E_h=2.3573215893806894,L_h=-0.20430721538915536,A_h=-0.7308320749118442,K_h=-0.8478408572318794,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.084, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.773)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.084, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.218, MAE_h(kcal/mol): 0.773)"""),
+)
+
+entry(
+ index = 927,
+ label = "CC([CH]O)COO <=> CC(CO)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14013637962737194,B_g=-0.16952418869396887,E_g=0.25206515404440083,L_g=-0.06758682953205886,A_g=0.3117570795194068,K_g=0.06914821724250664,S_h=0.0831200715904572,B_h=-0.33363116838314477,E_h=0.27138824326853395,L_h=-0.03675492009476606,A_h=0.6229717050924609,K_h=0.0885666024301882,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.111)"""),
+)
+
+entry(
+ index = 928,
+ label = "C[C](CO)COO <=> CC(CO)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7796455996248574,B_g=-1.2572323166360466,E_g=-0.08780423472180054,L_g=-0.03612450064359936,A_g=0.3716762492151822,K_g=-0.8222135734960792,S_h=1.3169682248634595,B_h=-1.8822418892566977,E_h=-0.037693218812781634,L_h=-0.0794548422232089,A_h=0.3931398323897884,K_h=-0.7098449715549804,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.418, MAE_h(kcal/mol): 0.315)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24100000000000002, MAE_g(kcal/mol): 0.16899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.418, MAE_h(kcal/mol): 0.315)"""),
+)
+
+entry(
+ index = 929,
+ label = "[CH2]C(CO)COO <=> CC(CO)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0164935321526174,B_g=-0.6286528106116958,E_g=0.12884014271751262,L_g=0.05284527701698615,A_g=-0.47985182876014887,K_g=-0.1004492760388072,S_h=-0.2687272867479117,B_h=-0.7674183944557168,E_h=0.31122928649052306,L_h=0.08565641031259302,A_h=-0.8799922492413815,K_h=-0.4319472809302135,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.127, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.205)"""),
+)
+
+entry(
+ index = 930,
+ label = "C[C](COO)COO <=> CC(CO[O])COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2274128213202887,B_g=-3.2039382600039072,E_g=0.2964290903055744,L_g=0.19543736032041445,A_g=-0.00967620552953554,K_g=-1.2132935469814738,S_h=0.5264442244766094,B_h=-5.764533470092188,E_h=0.36945512021862975,L_h=0.36902995361202895,A_h=0.5637196071415248,K_h=-1.9714315806793183,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.629)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.629)"""),
+)
+
+entry(
+ index = 931,
+ label = "[CH2]C(COO)COO <=> CC(CO[O])COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6381091023791965,B_g=0.6044622967878569,E_g=0.037957115327223505,L_g=0.09446762171145798,A_g=-0.30766668354555776,K_g=-0.08195452865167223,S_h=-0.9149878592398684,B_h=0.6991498322613499,E_h=0.09205590078780858,L_h=0.17302081751032378,A_h=-0.10871803349131941,K_h=-0.2531500619371064,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.168)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.185, MAE_g(kcal/mol): 0.125, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.168)"""),
+)
+
+entry(
+ index = 932,
+ label = "[CH2]C(COO)OO <=> CC(CO[O])OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6552037321480426,B_g=2.610860165630724,E_g=0.06297597098806049,L_g=-0.12355488196994056,A_g=-0.3263960056121966,K_g=1.0148287072037123,S_h=-1.373405426660349,B_h=4.140939486823469,E_h=-0.02358941620761013,L_h=-0.07054833486079548,A_h=-0.2583913399322714,K_h=1.140450778536781,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.583)"""),
+)
+
+entry(
+ index = 933,
+ label = "C[C](O)C(C)OO <=> CC(O)C(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49809001009157644,B_g=1.8419536880519043,E_g=0.4064226236166962,L_g=-0.16790415731364514,A_g=0.3226208193639309,K_g=1.193501308398333,S_h=-1.0629238469607447,B_h=1.4836701869446471,E_h=-0.008276087911246687,L_h=0.1159092135098606,A_h=0.9405125165533856,K_h=0.9494263543745335,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.6509999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.6509999999999999)"""),
+)
+
+entry(
+ index = 934,
+ label = "[CH2]C(O)C(C)OO <=> CC(O)C(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4074195660045878,B_g=-1.1692741422808217,E_g=-0.014360368660878883,L_g=0.028009682824511595,A_g=-0.8321316841638531,K_g=-0.23552763913937644,S_h=0.584889971966751,B_h=-1.56787516642781,E_h=0.15633669343060946,L_h=-0.022805057123018994,A_h=-1.8275566670973529,K_h=-0.4181073748394838,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.278)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.278)"""),
+)
+
+entry(
+ index = 935,
+ label = "[CH2]C(OO)C(C)O <=> CC(O)C(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.652271548654244,B_g=-2.332669256656577,E_g=0.03827965551154136,L_g=0.05596805243788171,A_g=-0.44732658335518743,K_g=-0.9117697878554244,S_h=1.1321453687905962,B_h=-3.259642415927347,E_h=0.22234747433475152,L_h=-0.046247864155939185,A_h=-0.7060917766829181,K_h=-1.2023638330083393,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.614, MAE_h(kcal/mol): 0.48200000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.614, MAE_h(kcal/mol): 0.48200000000000004)"""),
+)
+
+entry(
+ index = 936,
+ label = "CC(O)[CH]COO <=> CC(O)CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3995173314888004,B_g=-0.09390317638890172,E_g=-0.1332164265820071,L_g=0.1282317146425494,A_g=-0.10924582652020316,K_g=-1.0243656340172924,S_h=-0.5566530449214699,B_h=-0.09520799804364212,E_h=-0.015386632883708411,L_h=0.13426468218104012,A_h=0.22579278993996493,K_h=-0.9133458364833411,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.086)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.086)"""),
+)
+
+entry(
+ index = 937,
+ label = "C[C](O)CCOO <=> CC(O)CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2797303053083911,B_g=0.17781493752268454,E_g=0.1588583712352763,L_g=-0.10233320393357284,A_g=0.24594422100109614,K_g=0.06001446565932384,S_h=0.2609716614068142,B_h=0.16513324391200537,E_h=0.21388079449640793,L_h=-0.08014390534425157,A_h=0.31827385733437435,K_h=0.2226626840603349,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.094)"""),
+)
+
+entry(
+ index = 938,
+ label = "[CH2]C(O)CCOO <=> CC(O)CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1278065480359486,B_g=-2.4974066557969197,E_g=-0.19301097847929605,L_g=0.2855580200023159,A_g=0.6307199999748239,K_g=-1.3816008795255164,S_h=0.3994953401125969,B_h=-4.9639740716978125,E_h=-0.35809290918015996,L_h=0.4551775046598332,A_h=1.578694923519927,K_h=-2.253243736268306,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.529)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6729999999999999, MAE_h(kcal/mol): 0.529)"""),
+)
+
+entry(
+ index = 939,
+ label = "C[CH]C(C)(O)OO <=> CCC(C)(O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16613018629989695,B_g=-1.2020046405303493,E_g=0.2840186236680716,L_g=0.0972238741956287,A_g=-0.8123541064981812,K_g=0.13383951557443932,S_h=0.04715684103901677,B_h=-3.176302430574855,E_h=0.23118800756855445,L_h=0.27721595796245874,A_h=-0.025334065386420326,K_h=-0.7568991861717143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.373)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.373)"""),
+)
+
+entry(
+ index = 940,
+ label = "[CH2]C(O)(CC)OO <=> CCC(C)(O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.691122979947076,B_g=0.5155365018796785,E_g=0.1666873011637187,L_g=0.08645543031465316,A_g=-1.126061088040964,K_g=0.48027699536674967,S_h=-1.0228555595179862,B_h=-0.3892253674255671,E_h=0.11384202414673254,L_h=0.3039941237195749,A_h=-0.8390882895028904,K_h=-0.15422552131507444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.336)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47100000000000003, MAE_h(kcal/mol): 0.336)"""),
+)
+
+entry(
+ index = 941,
+ label = "[CH2]CC(C)(O)OO <=> CCC(C)(O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.641319843304906,B_g=-0.9737854687492659,E_g=0.2509069415643504,L_g=0.13961591705722265,A_g=0.3629163510274588,K_g=0.07406695505335387,S_h=-0.7765448155801651,B_h=-2.862470831233586,E_h=-0.11120305900231375,L_h=0.4039595894819053,A_h=1.2250076200391997,K_h=-0.8179692378888056,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.503)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.503)"""),
+)
+
+entry(
+ index = 942,
+ label = "C[CH]C(C)OO <=> CCC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6272307016172035,B_g=-2.7065886262445153,E_g=0.3197032967876012,L_g=0.3509677032902293,A_g=-0.2621445348043337,K_g=-1.0951192217226537,S_h=-0.3885069824695864,B_h=-5.165972192585601,E_h=0.29786586021753575,L_h=0.5532077293162565,A_h=0.6933294480261596,K_h=-2.420700735599147,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6759999999999999, MAE_h(kcal/mol): 0.513)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6759999999999999, MAE_h(kcal/mol): 0.513)"""),
+)
+
+entry(
+ index = 943,
+ label = "[CH2]C(CC)OO <=> CCC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9287544607432531,B_g=-2.1458525158079307,E_g=0.22196629048055772,L_g=0.3995246619475349,A_g=-0.28325625595968396,K_g=-0.9794445828922971,S_h=-0.838949010786935,B_h=-4.388591704709703,E_h=0.20074461244418998,L_h=0.6030915010045061,A_h=0.795699304253405,K_h=-2.1022729386313483,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.442)"""),
+)
+
+entry(
+ index = 944,
+ label = "[CH2]CC(C)OO <=> CCC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.30271862389977255,B_g=-2.9488969397133014,E_g=0.4524505740106005,L_g=0.09749510116880508,A_g=0.49136797943204313,K_g=-0.11516883717767643,S_h=0.8148244710917066,B_h=-5.884672358291853,E_h=0.32159455514110136,L_h=0.3017510033468189,A_h=1.2373521125480917,K_h=-1.3733028002380663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.61)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.61)"""),
+)
+
+entry(
+ index = 945,
+ label = "[CH2]CC(C)O <=> CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17917107238856642,B_g=-0.4489979279466526,E_g=0.24143598887938073,L_g=0.048351705812739725,A_g=-0.38857295659819696,K_g=-0.0844248932451976,S_h=-0.3868429683368557,B_h=-1.2026937036513918,E_h=0.3134210936521376,L_h=0.16921630942712004,A_h=-0.4929293671424908,K_h=-0.4801597080269977,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.247)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.145, MAE_g(kcal/mol): 0.11699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.247)"""),
+)
+
+entry(
+ index = 946,
+ label = "CCC([CH]O)OO <=> CCC(CO)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.380663391623675,B_g=1.4677924133257276,E_g=0.5655815436600868,L_g=-0.16883512557292618,A_g=0.1655584105186062,K_g=1.3557243601927433,S_h=-0.6548885224224592,B_h=0.28543340220382946,E_h=0.30339302610334623,L_h=0.10038330191019675,A_h=0.9856241596054778,K_h=0.927471630464716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.556)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.556)"""),
+)
+
+entry(
+ index = 947,
+ label = "C[CH]C(CO)OO <=> CCC(CO)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.3393627762973468,B_g=-1.9406363235356976,E_g=0.5018651963398423,L_g=0.3792559435466517,A_g=-0.31036429235985247,K_g=-0.8595989130420119,S_h=-1.2911796710355008,B_h=-5.002217074915681,E_h=0.2361214062968707,L_h=0.7140453244098469,A_h=1.2334376475838706,K_h=-2.1664144525581936,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.536)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.292, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.536)"""),
+)
+
+entry(
+ index = 948,
+ label = "[CH2]CC(CO)OO <=> CCC(CO)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3386818544512129,B_g=-1.8583739156171768,E_g=0.27445237501955355,L_g=0.18370129588648534,A_g=-0.04200352854866564,K_g=-0.11889271021480072,S_h=-0.27239251611516,B_h=-4.00745916372702,E_h=0.17552783439752162,L_h=0.38455586521169277,A_h=0.5431943226849343,K_h=-1.1037471716531564,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.447)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.602, MAE_h(kcal/mol): 0.447)"""),
+)
+
+entry(
+ index = 949,
+ label = "CC[C](O)COO <=> CCC(O)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2295972980231687,B_g=-0.07544508129543924,E_g=0.38308977346479345,L_g=-0.04989843260571851,A_g=0.43104563450587036,K_g=0.3997299147921008,S_h=-0.5118346202187577,B_h=-0.9555179655829003,E_h=0.1311345763014101,L_h=0.14359635615005434,A_h=1.2053619906307487,K_h=0.013825245173260628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.38299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.38299999999999995)"""),
+)
+
+entry(
+ index = 950,
+ label = "C[CH]C(O)COO <=> CCC(O)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21240004183203964,B_g=-1.4484106804317185,E_g=0.3328761311334916,L_g=0.031535633475804466,A_g=-0.3202677421101574,K_g=0.44368334536414256,S_h=0.6578133754575235,B_h=-3.7071375998334277,E_h=0.3077106662979647,L_h=0.1897415938837106,A_h=-0.25169863110767604,K_h=-0.5221412451994599,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.37200000000000005)"""),
+)
+
+entry(
+ index = 951,
+ label = "[CH2]CC(O)COO <=> CCC(O)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22008969304452658,B_g=-3.3402114878781997,E_g=0.21955456955690833,L_g=0.19507816784242407,A_g=0.15636601526554744,K_g=-0.6732659824698423,S_h=0.7244325844366286,B_h=-6.11231242383291,E_h=0.1653384967565713,L_h=0.3551314038514234,A_h=0.5150453611444672,K_h=-1.8289274628807037,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.313, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39, MAE_g(kcal/mol): 0.313, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.6659999999999999)"""),
+)
+
+entry(
+ index = 952,
+ label = "CC[CH]C(O)OO <=> CCCC(O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5635803284255693,B_g=0.7800780966901926,E_g=0.2514787173456411,L_g=0.0019865543170485846,A_g=-1.1258998179488053,K_g=0.7454563400871649,S_h=-0.7154747638630737,B_h=-0.319006903207824,E_h=0.08004860938070311,L_h=0.21316973999916178,A_h=-0.6998242344649235,K_h=0.103073580265757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.37)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.534, MAE_h(kcal/mol): 0.37)"""),
+)
+
+entry(
+ index = 953,
+ label = "C[CH]CC(O)OO <=> CCCC(O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5753603756119053,B_g=1.2015208302538722,E_g=0.2097684071463553,L_g=-0.05291125114559662,A_g=0.3078939277663271,K_g=0.5113361490248118,S_h=-1.094957951630495,B_h=1.1803138131349735,E_h=-0.004610858543998375,L_h=0.11782979369829873,A_h=0.9069023632557187,K_h=0.12792383537570054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5429999999999999, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.218, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5429999999999999, MAE_h(kcal/mol): 0.429)"""),
+)
+
+entry(
+ index = 954,
+ label = "[CH2]CCC(O)OO <=> CCCC(O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22448796828522458,B_g=-4.2122428589339185,E_g=0.3707746027908392,L_g=0.3240062760647507,A_g=0.30135515857515616,K_g=-0.6785072604650073,S_h=0.33322066269401296,B_h=-8.61889681396542,E_h=0.13961591705722265,L_h=0.6636777424451208,A_h=1.1781586582670316,K_h=-2.6041821177235978,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.93)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.93)"""),
+)
+
+entry(
+ index = 955,
+ label = "CC[CH]COO <=> CCCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0009814706542481,B_g=-0.09533994630086305,E_g=0.05284527701698615,L_g=0.2500346169749453,A_g=-0.60143481733051,K_g=-0.8727790778466368,S_h=-1.2577234573712581,B_h=0.006436142768888034,E_h=0.09453359584006843,L_h=0.2779416733771739,A_h=-0.015166719121673512,K_h=-1.315927299723161,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.23199999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.165, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.289, MAE_h(kcal/mol): 0.23199999999999998)"""),
+)
+
+entry(
+ index = 956,
+ label = "C[CH]CCOO <=> CCCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23998455804995042,B_g=-0.8063724521708318,E_g=0.3902662925658656,L_g=0.028119639705529047,A_g=0.3753121567474925,K_g=0.2906013756116496,S_h=-0.3138169384238004,B_h=-2.453643817151975,E_h=0.16350588207294717,L_h=0.26273097150309344,A_h=1.116465517557508,K_h=-0.5660433625603601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.214, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.396)"""),
+)
+
+entry(
+ index = 957,
+ label = "[CH2]CCCOO <=> CCCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09377855859041528,B_g=-0.10190070686823754,E_g=0.13797389430069543,L_g=0.0017153273438722096,A_g=-0.035024931833424866,K_g=0.15507585452827602,S_h=-0.12614986436195239,B_h=-0.269071818308433,E_h=0.14797997047328332,L_h=0.02790705640222864,A_h=0.12516025243279533,K_h=-0.18096703477851808,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.046, MAE_h(kcal/mol): 0.033)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.046, MAE_h(kcal/mol): 0.033)"""),
+)
+
+entry(
+ index = 958,
+ label = "C[CH]CCO <=> CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05884159226180439,B_g=-0.38110321914774486,E_g=0.28862948221207,L_g=-0.004830772306033274,A_g=-0.06721297613659952,K_g=0.18313685056392912,S_h=-0.2643583333421517,B_h=-1.071859676158096,E_h=0.3729150967413121,L_h=0.10212795108900694,A_h=0.1087107030325849,K_h=-0.15487793214244464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.22399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.10400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.293, MAE_h(kcal/mol): 0.22399999999999998)"""),
+)
+
+entry(
+ index = 959,
+ label = "[CH2]CCCO <=> CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0718531565155359,B_g=0.01784233655976478,E_g=0.15483394939003764,L_g=-0.033016386140172785,A_g=-0.38825774687261355,K_g=0.21326503596271024,S_h=-0.029131243010889575,B_h=0.0440560569943247,E_h=0.3553659785309273,L_h=-0.04152704873092336,A_h=-0.8877112222888065,K_h=0.14506977835568816,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20199999999999999, MAE_h(kcal/mol): 0.146)"""),
+)
+
+entry(
+ index = 960,
+ label = "C[CH]COO <=> CCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.4153796333740767,B_g=-1.4735614843497766,E_g=0.2159259924833325,L_g=0.4448049055505205,A_g=-0.34148208968779065,K_g=-1.2761962133821894,S_h=-1.5938689731003348,B_h=-3.457858020108136,E_h=0.11881940562745576,L_h=0.6983581427180242,A_h=0.9181912697068435,K_h=-2.513042524277601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.531, MAE_h(kcal/mol): 0.359)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.531, MAE_h(kcal/mol): 0.359)"""),
+)
+
+entry(
+ index = 961,
+ label = "[CH2]CCOO <=> CCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4277982412864883,B_g=-0.9779198474755219,E_g=0.39334508523435424,L_g=0.09900517566811137,A_g=0.2804047075119648,K_g=0.21304512220067534,S_h=-0.4798078460077419,B_h=-2.8796094437548394,E_h=0.1712395160378411,L_h=0.3641551985535887,A_h=1.126251679968061,K_h=-0.799599108300157,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.392)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.525, MAE_h(kcal/mol): 0.392)"""),
+)
+
+entry(
+ index = 962,
+ label = "[CH2]OCOO <=> COCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3979779351545561,B_g=-1.8238254636014941,E_g=0.4871822874946455,L_g=0.15770015875522583,A_g=0.4208123141125131,K_g=0.07786413267782312,S_h=-0.24807005403410018,B_h=-4.428550035271444,E_h=0.35469157632735354,L_h=0.4132692720747161,A_h=1.416369245303234,K_h=-1.0415775511258905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.511)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.511)"""),
+)
+
+entry(
+ index = 963,
+ label = "[CH2]OC=O <=> CO[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.011032340395417416,B_g=0.11052132634000558,E_g=0.12388475261299292,L_g=-0.019433046105150547,A_g=-0.2714615478558789,K_g=0.04838102764767771,S_h=-0.12507228692798136,B_h=0.1645101549195732,E_h=0.18518937900958818,L_h=-7.330458734496623e-05,A_h=-0.15277409048564408,K_h=-0.1206886726047524,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.06)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.094, MAE_h(kcal/mol): 0.06)"""),
+)
+
+entry(
+ index = 964,
+ label = "[CH2]CO <=> C[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8786507752929685,B_g=1.8921160171720648,E_g=-0.1236721693096925,L_g=-0.3116104703447169,A_g=-1.3425735172230562,K_g=0.6274652762967075,S_h=1.008165320214055,B_h=2.8787664410003724,E_h=0.3055921637236952,L_h=-0.49720302458470234,A_h=-2.6336432313775395,K_h=1.1570029543592744,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.475)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.594, MAE_h(kcal/mol): 0.475)"""),
+)
+
+entry(
+ index = 965,
+ label = "C=[C]C <=> [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16544845363758878,B_g=0.11879741425125225,E_g=-0.009962093420180911,L_g=-0.04762599039802455,A_g=0.06852512825007442,K_g=0.09912979346659781,S_h=0.2052675054833744,B_h=0.17022058227374606,E_h=-0.051291219765272865,L_h=-0.036879537893252504,A_h=-0.05651050638423445,K_h=0.17867993165335516,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.036000000000000004, MAE_h(kcal/mol): 0.032)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.036000000000000004, MAE_h(kcal/mol): 0.032)"""),
+)
+
+entry(
+ index = 966,
+ label = "[CH]=CC <=> [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5704489682597926,B_g=0.5462584544359538,E_g=0.47172235002359214,L_g=-0.33304473168438503,A_g=3.233934497145468,K_g=1.4302971168987775,S_h=0.5156464587606959,B_h=0.5444185092935951,E_h=0.3531228581581713,L_h=-0.18994684672827644,A_h=5.091934559367185,K_h=1.5864065661086175,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.37)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.37)"""),
+)
+
+entry(
+ index = 967,
+ label = "CCC[CH]O <=> [CH2]CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7904287044233017,B_g=-1.6958723063908556,E_g=0.01679408096073176,L_g=-0.024960211990960997,A_g=0.3748283464710158,K_g=-0.07504923652377642,S_h=1.2949328659075627,B_h=-2.334025391522459,E_h=0.10859341569283297,L_h=-0.08262893085524592,A_h=0.3688613530611355,K_h=-0.3388064722496994,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.18899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.35100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.18899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.483, MAE_h(kcal/mol): 0.35100000000000003)"""),
+)
+
+entry(
+ index = 968,
+ label = "CCO[O] <=> [CH2]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2167689952377996,B_g=0.02652159970140878,E_g=0.05828447739798264,L_g=-0.06560027521501027,A_g=0.11482430561715509,K_g=0.13376621098709437,S_h=0.22818251948741086,B_h=0.0050213642331301865,E_h=0.07450678257742366,L_h=-0.026096433094807976,A_h=-0.06505049080992302,K_h=0.03574331678940553,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.07400000000000001, MAE_h(kcal/mol): 0.055)"""),
+)
+
+entry(
+ index = 969,
+ label = "C#C[C]=C <=> [CH]=CC#C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1658149765743136,B_g=0.05862900895850398,E_g=-0.07973339965511976,L_g=-0.02086981601711188,A_g=4.398275240697973e-05,K_g=-0.10287565787992561,S_h=0.13394947245545677,B_h=0.2422056870465029,E_h=-0.01002073709005688,L_h=-0.04014159203010351,A_h=-0.17966221312377773,K_h=-0.013011564253731503,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.039, MAE_h(kcal/mol): 0.028999999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.039, MAE_h(kcal/mol): 0.028999999999999998)"""),
+)
+
+entry(
+ index = 970,
+ label = "C=[C]C=C <=> [CH]=CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16444418079096274,B_g=0.12777722620101062,E_g=-0.035999882845112914,L_g=-0.047985182876014894,A_g=0.030084202646374136,K_g=0.004691493590077839,S_h=0.18511607442224323,B_h=0.21514163339874137,E_h=-0.028104978788060047,L_h=-0.04223077276943504,A_h=-0.25178659661249,K_h=0.03555272486230862,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.038, MAE_h(kcal/mol): 0.028999999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.038, MAE_h(kcal/mol): 0.028999999999999998)"""),
+)
+
+entry(
+ index = 971,
+ label = "O=[C]OCO <=> [O]COC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6060456758745082,B_g=-1.054779707306719,E_g=0.3181345786184189,L_g=0.16522120941681936,A_g=0.41975672805474556,K_g=-0.1208646036143803,S_h=-0.7348638272158174,B_h=-2.7349575015470173,E_h=0.15369039782745617,L_h=0.431954611388948,A_h=1.0271512083364012,K_h=-0.6832207454312886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.542, MAE_h(kcal/mol): 0.401)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.17800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.542, MAE_h(kcal/mol): 0.401)"""),
+)
+
+entry(
+ index = 972,
+ label = "[O]OCO <=> [O]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8781742954752262,B_g=-2.058590735032483,E_g=0.22904018315934696,L_g=0.33645339499592597,A_g=0.2664181922465452,K_g=-0.8839946797104167,S_h=-0.7276579862798073,B_h=-4.623862777793372,E_h=0.0909196796839616,L_h=0.5468228997585101,A_h=1.4127919814407996,K_h=-1.7631072739036586,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6579999999999999, MAE_h(kcal/mol): 0.491)"""),
+)
+
+entry(
+ index = 973,
+ label = "O=[C]COO <=> [O]OCC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4288538273442559,B_g=-0.589141638032759,E_g=0.4085557871084347,L_g=0.0570602907893217,A_g=0.4448049055505205,K_g=0.2916496312106826,S_h=-0.5019311704684527,B_h=-2.1394823471676534,E_h=0.21060407944208795,L_h=0.26764970931394066,A_h=1.099004364851937,K_h=-0.16058835949661748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.177, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.513, MAE_h(kcal/mol): 0.414)"""),
+)
+
+entry(
+ index = 974,
+ label = "OCC[CH]COO <=> [O]OCCCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7705338394178779,B_g=1.2079423121052915,E_g=0.9412309015093663,L_g=-0.5850732334351134,A_g=-4.608410170781053,K_g=2.669994976241908,S_h=-1.1159963681985003,B_h=1.61702589224261,E_h=0.8625457574532795,L_h=-0.5296476349435845,A_h=-3.877607417704147,K_h=2.818114225431147,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.301, MAE_g(kcal/mol): 1.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.291, MAE_h(kcal/mol): 1.072)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.301, MAE_g(kcal/mol): 1.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.291, MAE_h(kcal/mol): 1.072)"""),
+)
+
+entry(
+ index = 975,
+ label = "OC[CH]CCOO <=> [O]OCCCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5559713122591619,B_g=0.6686258020909059,E_g=0.03572132541320204,L_g=-0.20621313466012448,A_g=0.40570423866071553,K_g=0.5439127076409148,S_h=0.5179775446382658,B_h=1.3331612082079627,E_h=-0.03446781696960312,L_h=-0.21232673724469467,A_h=0.42795951137864735,K_h=1.0109215726982257,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.2)"""),
+)
+
+entry(
+ index = 976,
+ label = "O[CH]CCCOO <=> [O]OCCCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1992638597798217,B_g=0.08100889947492217,E_g=0.18191266395526817,L_g=-0.10116766099478788,A_g=0.0633864766771923,K_g=0.41453744143578397,S_h=0.2651426924267428,B_h=0.04899678618137542,E_h=0.2100836168719387,L_h=-0.10722995036821659,A_h=0.1664673874016838,K_h=0.43002670074177535,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.053)"""),
+)
+
+entry(
+ index = 977,
+ label = "C=CC + C#C[CH2] <=> C#CC + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13919075045062185,B_g=-0.16827801070910445,E_g=-0.17870192302955867,L_g=0.04785323461879394,A_g=0.3406244260158545,K_g=0.1744649178810196,S_h=0.238694397312679,B_h=-0.1950341850900171,E_h=0.055887417391802245,L_h=0.09620494043153366,A_h=0.28107910971553846,K_h=-0.8763123589566643,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21, MAE_h(kcal/mol): 0.134)"""),
+)
+
+entry(
+ index = 978,
+ label = "C + C#C[CH2] <=> C#CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10629165165020102,B_g=-0.1614606840860226,E_g=-0.12215476435165172,L_g=0.057485457395922514,A_g=0.21752403248745278,K_g=0.5657281528347768,S_h=0.18176605478057822,B_h=-0.1797061958761847,E_h=0.12552677536952017,L_h=0.14147785357578482,A_h=0.13136182052217946,K_h=-0.5479664513210915,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.20600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.20600000000000002)"""),
+)
+
+entry(
+ index = 979,
+ label = "C=C=C + C#C[CH2] <=> C#CC + [CH]=C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.010805096174648022,B_g=-0.14227687357784494,E_g=-0.21477511046201656,L_g=0.09487812740058978,A_g=0.2726050994184604,K_g=0.14919682662320974,S_h=0.12241133040735909,B_h=-0.13315778291213115,E_h=0.0014807526643683176,L_h=0.08625017747008724,A_h=0.2888933787265119,K_h=-0.6989592403342529,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.078)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.078)"""),
+)
+
+entry(
+ index = 980,
+ label = "C=C + C#C[CH2] <=> C#CC + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01753445729291592,B_g=-0.11577726525263965,E_g=-0.15071423158125055,L_g=0.08402171801480028,A_g=0.29995504095686726,K_g=0.4608806015552716,S_h=0.08734974628026174,B_h=-0.1004785978737452,E_h=0.0735611534006736,L_h=0.15347781452415576,A_h=0.26136017571974257,K_h=-0.551323801421491,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.15)"""),
+)
+
+entry(
+ index = 981,
+ label = "[H][H] + C#C[CH2] <=> C#CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04956856196266616,B_g=-0.004193022396132068,E_g=-0.07250556734290609,L_g=0.09228314500857798,A_g=0.12076197719209734,K_g=1.2386642646615669,S_h=0.036960172939331966,B_h=0.053175147660038495,E_h=0.15025241268097725,L_h=0.13959392568101917,A_h=0.09761971896729152,K_h=0.1803219544098824,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22, MAE_h(kcal/mol): 0.141)"""),
+)
+
+entry(
+ index = 982,
+ label = "O + C#C[CH2] <=> C#CC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1057198758689103,B_g=-2.79011187306537,E_g=0.07436750386146823,L_g=0.22671642774051154,A_g=-0.13145711648572792,K_g=-0.12355488196994056,S_h=1.2606556408650564,B_h=-6.200365894151686,E_h=0.28022877650233685,L_h=0.2554078432273313,A_h=-0.004757467718688308,K_h=-1.8692962991315767,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.69)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.69)"""),
+)
+
+entry(
+ index = 983,
+ label = "[OH] + C#C[CH2] <=> C#CC + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1471589590950197,B_g=-2.783250563689881,E_g=0.24943351935871652,L_g=0.26141881938961853,A_g=0.71276249413131,K_g=-0.12836366289977033,S_h=0.5441985955315602,B_h=-5.7556636150234475,E_h=0.2507530019309259,L_h=0.3975087857955483,A_h=1.6766225217540673,K_h=-1.9614401654241993,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.633)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.633)"""),
+)
+
+entry(
+ index = 984,
+ label = "[H][H] + C#C[C]=C <=> C#CC=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16700251088930204,B_g=-0.04206217221854161,E_g=-0.10958302762199001,L_g=0.1159312048860641,A_g=0.16549243638999572,K_g=1.0188018158378096,S_h=-0.028867346496447698,B_h=-0.0438361432322898,E_h=0.06690509686975067,L_h=0.11728733975194595,A_h=0.23589416207610128,K_h=-0.01513006682800103,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.068)"""),
+)
+
+entry(
+ index = 985,
+ label = "[H][H] + [CH]=CC#C <=> C#CC=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23094610243031607,B_g=-0.07321662184015226,E_g=-0.08247499122182149,L_g=0.13080470565835772,A_g=0.1471589590950197,K_g=1.1042383123883677,S_h=-0.08649208260832565,B_h=-0.12446385885301814,E_h=0.0663919647583359,L_h=0.14575884147673085,A_h=0.28190012109380214,K_h=0.06352575539314773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.075)"""),
+)
+
+entry(
+ index = 986,
+ label = "O + C#C[C]=C <=> C#CC=C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2902201917574558,B_g=-1.971446241596787,E_g=-0.21525159027975882,L_g=0.28759588753050597,A_g=-0.4361256424088765,K_g=-0.3342322659993735,S_h=0.24705845072873966,B_h=-4.444163912375922,E_h=-0.06225758603207981,L_h=0.29068934111646355,A_h=-0.44585316114955353,K_h=-1.8325120572018725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.539)"""),
+)
+
+entry(
+ index = 987,
+ label = "O + [CH]=CC#C <=> C#CC=C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22733951673294375,B_g=-3.5578674686228733,E_g=-0.10465695935240828,L_g=0.4153364614378441,A_g=-0.3545376366939291,K_g=-0.3565755042221192,S_h=0.8800362319937886,B_h=-8.316442086580091,E_h=-0.17052846154059495,L_h=0.6158171773675922,A_h=0.12820972326634592,K_h=-2.570615947178337,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42200000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.103, MAE_h(kcal/mol): 0.86)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42200000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.103, MAE_h(kcal/mol): 0.86)"""),
+)
+
+entry(
+ index = 988,
+ label = "C#CC + [C]=O <=> C#C[CH2] + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6709348965922723,B_g=0.6424194121150806,E_g=0.005204625701492602,L_g=-0.13598000952491235,A_g=0.09207056170527757,K_g=1.614269639758439,S_h=0.8440803319010826,B_h=0.9851036970353285,E_h=0.22914280958162994,L_h=-0.12980776327046617,A_h=-0.3111413209857091,K_h=1.078574376358895,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.14400000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.14400000000000002)"""),
+)
+
+entry(
+ index = 989,
+ label = "C#CC + [O][O] <=> C#C[CH2] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2434738564075708,B_g=0.4239864027445501,E_g=-0.20107448308724232,L_g=0.025546648689720727,A_g=0.06085013795505646,K_g=0.9530476009893749,S_h=0.288644143129539,B_h=0.8135416408131696,E_h=0.03130105879630058,L_h=0.11612912727189549,A_h=-0.19839886564915107,K_h=-0.05220752710708495,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.226)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.377, MAE_h(kcal/mol): 0.226)"""),
+)
+
+entry(
+ index = 990,
+ label = "CC(=O)OO + [CH3] <=> C + CC(=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0190885145446292,B_g=0.03683555514084553,E_g=0.12436123243073519,L_g=-0.029988906682825684,A_g=-0.0831420629666607,K_g=0.8850356048507151,S_h=0.2677450052774891,B_h=-0.4874608449265564,E_h=0.1745382224683646,L_h=-0.032957742470296814,A_h=0.27371932914610386,K_h=-0.08406570076720725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.243)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.326, MAE_h(kcal/mol): 0.243)"""),
+)
+
+entry(
+ index = 991,
+ label = "CC(C)OO + [CH3] <=> C + CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.353811921279214,B_g=-2.812293841195957,E_g=0.05506640601353863,L_g=0.3675931837000676,A_g=0.3495382638370024,K_g=-0.4684163131343342,S_h=0.15349247544162478,B_h=-5.542941033007089,E_h=0.1306361051074643,L_h=0.5696572787164671,A_h=1.2185274945179045,K_h=-2.4755105755569784,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.55)"""),
+)
+
+entry(
+ index = 992,
+ label = "CCC(C)OO + [CH3] <=> C + CCC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26025327645083357,B_g=-2.809376318619627,E_g=0.049348648200631264,L_g=0.351612783658865,A_g=0.5224344635488397,K_g=-0.37410263105630065,S_h=0.26764237885520614,B_h=-5.498005320964626,E_h=0.1193471986563395,L_h=0.5649657851263892,A_h=1.3042278875829045,K_h=-2.3446912089811516,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5379999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.5379999999999999)"""),
+)
+
+entry(
+ index = 993,
+ label = "CCCCOO + [CH3] <=> C + CCCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1610428479381563,B_g=-2.8820798083483643,E_g=0.364602356536393,L_g=0.2426015318181657,A_g=0.2920967891934869,K_g=-0.08882316848589557,S_h=0.455851906863407,B_h=-5.694124413947349,E_h=0.43278295322594607,L_h=0.44626366683868535,A_h=1.0640673985233262,K_h=-2.0782070426059955,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.612)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.612)"""),
+)
+
+entry(
+ index = 994,
+ label = "CCOO + [CH3] <=> C + CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26899118326235355,B_g=-2.751436372782166,E_g=0.01797428481698572,L_g=0.3340416740722766,A_g=0.2421763652115649,K_g=-0.33688589206126124,S_h=0.26474684765508,B_h=-5.455752556818987,E_h=0.09379321950788429,L_h=0.5291491637496386,A_h=1.1216848041764695,K_h=-2.3427632983339786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.5760000000000001)"""),
+)
+
+entry(
+ index = 995,
+ label = "COO + [CH3] <=> C + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2507896542245984,B_g=-2.780421006618365,E_g=0.14894026056750237,L_g=0.30960192465146485,A_g=0.29391474295964204,K_g=-0.3238010232201848,S_h=0.3486146260364559,B_h=-5.611803362358952,E_h=0.19563528270624586,L_h=0.49089149961430084,A_h=1.2436343156835554,K_h=-2.365385093988636,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5820000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5820000000000001)"""),
+)
+
+entry(
+ index = 996,
+ label = "[CH3] + [CH3] <=> C + [CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13090733208064068,B_g=-0.10308091072449149,E_g=-0.14866903359432598,L_g=0.11882673608619024,A_g=0.2056633502550372,K_g=0.7417178061325718,S_h=0.014822187561152169,B_h=-0.1336562541060769,E_h=0.0017739710137481823,L_h=0.12206679884683776,A_h=0.33522187792853053,K_h=-0.23412019106235313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.099, MAE_h(kcal/mol): 0.069)"""),
+)
+
+entry(
+ index = 997,
+ label = "[H][H] + [CH3] <=> C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.139989770452682,B_g=-0.022343238222745705,E_g=-0.06453735869850825,L_g=0.11834292580971346,A_g=0.1254461403234407,K_g=1.341180730063502,S_h=-0.023486789785327176,B_h=0.01969694261959242,E_h=0.09364661033319435,L_h=0.1523196020441053,A_h=0.2031050201566979,K_h=0.2874126260621436,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.105)"""),
+)
+
+entry(
+ index = 998,
+ label = "O + [CH3] <=> C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27720129704498975,B_g=-1.8428553344762473,E_g=-0.049502587834055686,L_g=0.23994057529754342,A_g=-0.7810823695368185,K_g=0.361296319647135,S_h=0.28435582476985843,B_h=-4.368374299519961,E_h=0.08537785288068216,L_h=0.2909678985483744,A_h=-0.7980597119659127,K_h=-1.2092178119250936,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5379999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.294, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.5379999999999999)"""),
+)
+
+entry(
+ index = 999,
+ label = "OO + [CH3] <=> C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5348009474339356,B_g=-1.843023935027141,E_g=0.08263626131398041,L_g=0.2740491997891562,A_g=-0.10514076962888505,K_g=0.036036535138785394,S_h=0.0809649167225152,B_h=-4.555528241470395,E_h=0.05843841703140707,L_h=0.4216186645733077,A_h=0.8418225506108576,K_h=-1.894659686352935,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.49)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.192, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.49)"""),
+)
+
+entry(
+ index = 1000,
+ label = "[OH] + [CH3] <=> C + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14762077799529297,B_g=-3.0041905899476093,E_g=0.2509362633992883,L_g=0.27825688310275726,A_g=0.6083987531282816,K_g=0.040251548911120955,S_h=0.5878441468367531,B_h=-6.129546332317713,E_h=0.23659055565587847,L_h=0.4303932236785002,A_h=1.583474382614819,K_h=-1.890554629461617,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.657)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.657)"""),
+)
+
+entry(
+ index = 1001,
+ label = "CCOO + [CH]1CO1 <=> C1CO1 + CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4972176855021713,B_g=-2.813217478996503,E_g=-0.03704813844414592,L_g=0.4026034546160234,A_g=0.6255666874844726,K_g=-1.0096314119609542,S_h=0.10000211805600293,B_h=-5.634425158013607,E_h=-0.038763465788018134,L_h=0.5467422647124306,A_h=1.7265502761947238,K_h=-2.882878828350425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.611)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.24100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.611)"""),
+)
+
+entry(
+ index = 1002,
+ label = "COO + [CH]1CO1 <=> C1CO1 + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23442807032920196,B_g=-2.7546617746253443,E_g=0.12676562289565008,L_g=0.3070142727181875,A_g=0.46708216964465576,K_g=-0.555648772074844,S_h=0.37899937749094437,B_h=-5.576001401899669,E_h=0.15105876314177188,L_h=0.4742953410394004,A_h=1.4773000183043699,K_h=-2.47512206124405,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.603)"""),
+)
+
+entry(
+ index = 1003,
+ label = "CO + [CH]1CO1 <=> C1CO1 + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11279376854769953,B_g=-2.1377523589063117,E_g=-0.03712877349022539,L_g=0.25945425644877346,A_g=0.4445043567424062,K_g=-0.187740378649193,S_h=0.6068080435828959,B_h=-4.730564935132705,E_h=-0.06022704896262424,L_h=0.39838111038495344,A_h=1.3195045635855955,K_h=-1.892636479742214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.49200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.255, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.49200000000000005)"""),
+)
+
+entry(
+ index = 1004,
+ label = "C + [CH]1CO1 <=> C1CO1 + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.015181380039142503,B_g=-0.16437087620361776,E_g=-0.1308633493282337,L_g=0.07194845247908435,A_g=0.3190435555014965,K_g=0.552416039772931,S_h=0.15048698736048116,B_h=-0.2828017675181452,E_h=0.006634065154719444,L_h=0.11325558744797282,A_h=0.351554139988989,K_h=-0.49583955926008605,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.107)"""),
+)
+
+entry(
+ index = 1005,
+ label = "[H][H] + [CH]1CO1 <=> C1CO1 + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05378357573500172,B_g=0.03324363036094218,E_g=-0.07908831928648406,L_g=0.09536926813580104,A_g=0.11243457606970918,K_g=1.2712408232776697,S_h=0.06396558291721753,B_h=0.08327401122388163,E_h=0.12944124033374135,L_h=0.11518349809514541,A_h=0.17115888099176163,K_h=0.25441090083943974,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.171, MAE_h(kcal/mol): 0.11)"""),
+)
+
+entry(
+ index = 1006,
+ label = "O + [CH]1CO1 <=> C1CO1 + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2448079998972492,B_g=-1.733829421718079,E_g=0.2585232881894924,L_g=0.1685419072235463,A_g=-0.32816997662594477,K_g=0.35474288953849503,S_h=0.23311591821572708,B_h=-4.223187233824521,E_h=0.4969537889877295,L_h=0.21995774478730565,A_h=-0.029483105030145413,K_h=-1.1982954284106937,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.514)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6409999999999999, MAE_h(kcal/mol): 0.514)"""),
+)
+
+entry(
+ index = 1007,
+ label = "OO + [CH]1CO1 <=> C1CO1 + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04039815808581088,B_g=-3.2101618194694947,E_g=0.14270937064318023,L_g=0.257233127452221,A_g=0.11629039736405442,K_g=-0.4835976931734767,S_h=0.9577977382493287,B_h=-6.282459701519312,E_h=0.12542414894723722,L_h=0.33757495518230396,A_h=0.9517281184171655,K_h=-2.3953959920476646,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.742)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.742)"""),
+)
+
+entry(
+ index = 1008,
+ label = "C=CCO + [CH2]C(=C)C <=> C=C(C)C + C=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0585548935549847,B_g=-1.2177358049745788,E_g=2.7159349611309986,L_g=-0.34153340289893214,A_g=-0.9000923670913711,K_g=0.5366995362461702,S_h=-0.7265510870108981,B_h=-3.4295624493929795,E_h=2.705496387893075,L_h=-0.12416331004490379,A_h=0.06619404237250451,K_h=-1.2554143628698915,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.175, MAE_g(kcal/mol): 0.653, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 0.7929999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.175, MAE_g(kcal/mol): 0.653, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 0.7929999999999999)"""),
+)
+
+entry(
+ index = 1009,
+ label = "C=CC + [CH2]C(=C)C <=> C=C(C)C + C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03437252100605466,B_g=-0.1298224241879352,E_g=-0.20895472622682623,L_g=0.07834794295429989,A_g=0.4266913420175794,K_g=-0.056869698862224795,S_h=0.08402171801480028,B_h=-0.12640643041765975,E_h=-0.026309016398108377,L_h=0.09127154170321744,A_h=0.4333693899247058,K_h=-1.0622567752159056,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09300000000000001, MAE_h(kcal/mol): 0.064)"""),
+)
+
+entry(
+ index = 1010,
+ label = "COO + [CH2]C(=C)C <=> C=C(C)C + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0003445315605213413,B_g=-2.9036973311563954,E_g=0.12691956252907452,L_g=0.2228679369049008,A_g=0.22047820735745488,K_g=-0.4571054153070058,S_h=0.6677534775015007,B_h=-5.860877689239676,E_h=0.09565515602644643,L_h=0.421933874298891,A_h=1.185723691681032,K_h=-2.5024353504887844,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.615)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.366, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7929999999999999, MAE_h(kcal/mol): 0.615)"""),
+)
+
+entry(
+ index = 1011,
+ label = "C=CC + [CH2]C(=C)C <=> C=C(C)C + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07287209027963092,B_g=-0.1297784414355282,E_g=-0.2513321081709512,L_g=0.05630525353966856,A_g=0.5500629625191575,K_g=-0.10676080100920882,S_h=0.15896832811629374,B_h=-0.09952563823826063,E_h=-0.09103696702371356,L_h=0.14177107192516467,A_h=0.3525437519181461,K_h=-1.3310646970098967,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.128, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19699999999999998, MAE_h(kcal/mol): 0.11900000000000001)"""),
+)
+
+entry(
+ index = 1012,
+ label = "C + [CH2]C(=C)C <=> C=C(C)C + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0051972952427581055,B_g=-0.08063504607946284,E_g=-0.16379176996359252,L_g=0.07476334863313104,A_g=0.2746283060291815,K_g=0.3814110984145938,S_h=0.062118307316124374,B_h=-0.020884476934580874,E_h=0.020283379318352154,L_h=0.16904770887622658,A_h=0.13493908438461383,K_h=-0.8025019699590176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.184)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.184)"""),
+)
+
+entry(
+ index = 1013,
+ label = "C=CC + [CH2]C(=C)C <=> C=C(C)C + [CH]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08422697085936619,B_g=-0.13292320823262724,E_g=-0.21668102973298567,L_g=0.10333747678019889,A_g=0.40036766470200197,K_g=0.07144265082640408,S_h=0.01139153287340775,B_h=-0.08561242756018606,E_h=-0.015797138572840222,L_h=0.1354448860372941,A_h=0.40579953462426405,K_h=-0.872177980230408,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.085)"""),
+)
+
+entry(
+ index = 1014,
+ label = "[H][H] + [CH2]C(=C)C <=> C=C(C)C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05354900105549783,B_g=0.009163073418120778,E_g=-0.07317263908774528,L_g=0.0904945130773608,A_g=0.1356428084231255,K_g=1.2092691251362353,S_h=0.05166507316073219,B_h=0.07893437965305962,E_h=0.13291587777389277,L_h=0.12505029555177788,A_h=0.12016087957586864,K_h=0.149761271945766,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19, MAE_h(kcal/mol): 0.122)"""),
+)
+
+entry(
+ index = 1015,
+ label = "O + [CH2]C(=C)C <=> C=C(C)C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01109098406529339,B_g=-2.6918470737294427,E_g=0.35204528072420027,L_g=0.15292069966033403,A_g=0.15119804185772734,K_g=0.04473045919789839,S_h=0.8823233351189514,B_h=-6.210291335278193,E_h=0.5695913045878565,L_h=0.24468338209876278,A_h=0.5483036524228784,K_h=-1.774124953381607,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.847, MAE_h(kcal/mol): 0.672)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39299999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.847, MAE_h(kcal/mol): 0.672)"""),
+)
+
+entry(
+ index = 1016,
+ label = "O=COO + [CH2]C(=C)C <=> C=C(C)C + [O]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10836617147206355,B_g=0.7126671981677616,E_g=1.067798602019185,L_g=-0.2260420255369378,A_g=-1.3723351796851126,K_g=0.9568521090725786,S_h=0.3964971824901878,B_h=-0.12098922141286675,E_h=1.0639574416423088,L_h=-0.13961591705722265,A_h=-1.1313096964948637,K_h=-0.28915727524095375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8440000000000001, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.5770000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8440000000000001, MAE_g(kcal/mol): 0.578, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.5770000000000001)"""),
+)
+
+entry(
+ index = 1017,
+ label = "OO + [CH2]C(=C)C <=> C=C(C)C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02287103125162946,B_g=-2.9207992913839753,E_g=0.22630592205137973,L_g=0.1858124680020204,A_g=0.24233763530372382,K_g=-0.39084539880589086,S_h=0.9624745709219376,B_h=-6.080952721366735,E_h=0.12791650491696605,L_h=0.3112952606191336,A_h=1.073171828271571,K_h=-2.370223196753403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.856, MAE_h(kcal/mol): 0.708)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.856, MAE_h(kcal/mol): 0.708)"""),
+)
+
+entry(
+ index = 1018,
+ label = "[O]O + [CH2]C(=C)C <=> C=C(C)C + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6447138456989778,B_g=-4.988237890108996,E_g=0.27185006216880725,L_g=0.5572907948313711,A_g=0.8798529705254262,K_g=-1.86662801215222,S_h=-0.18994684672827644,B_h=-8.254551023484735,E_h=0.2992733082945591,L_h=0.7676969518876279,A_h=2.082070194359076,K_h=-4.249745485819603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.17, MAE_h(kcal/mol): 0.9279999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.17, MAE_h(kcal/mol): 0.9279999999999999)"""),
+)
+
+entry(
+ index = 1019,
+ label = "[OH] + [CH2]C(=C)C <=> C=C(C)C + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.035750647248140026,B_g=-2.982946920535038,E_g=0.38932066338911564,L_g=0.1983548828967441,A_g=0.97437923590676,K_g=0.03529615880660123,S_h=0.7470103973388783,B_h=-6.126716775246197,E_h=0.3238889887249987,L_h=0.38986311733546836,A_h=2.1235459298788575,K_h=-1.8575602346976476,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.667)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.667)"""),
+)
+
+entry(
+ index = 1020,
+ label = "C + C=C(C)[C]=O <=> C=C(C)C=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19770247206937389,B_g=-0.11184080891221497,E_g=-0.008576636719361048,L_g=-0.014030498017826536,A_g=0.33662932600555384,K_g=0.9175901720906147,S_h=0.38333167860303186,B_h=-0.23769745492478747,E_h=0.18714661149169878,L_h=0.046035280852638784,A_h=0.18852473773378414,K_h=0.05341705279827689,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.151)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.151)"""),
+)
+
+entry(
+ index = 1021,
+ label = "[H][H] + C=C(C)[C]=O <=> C=C(C)C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10978095000782141,B_g=0.006714700200798906,E_g=-0.05914214106991875,L_g=0.05401081995577111,A_g=0.19968169592768797,K_g=1.4731656395781139,S_h=0.2545281881791917,B_h=0.016772089584528273,E_h=0.20344955171721926,L_h=0.08059106332705587,A_h=0.121568327652892,K_h=0.5801251737893282,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.12300000000000001)"""),
+)
+
+entry(
+ index = 1022,
+ label = "O + C=C(C)[C]=O <=> C=C(C)C=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3605192910212784,B_g=-2.3738151215333065,E_g=0.026338338233046366,L_g=0.31193301052903477,A_g=0.06308592786907793,K_g=-0.18323947698621204,S_h=-0.03066330888639937,B_h=-5.097864900483393,E_h=0.4443210952740438,L_h=0.39907750396473063,A_h=0.42643477596187196,K_h=-1.732414643182321,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7490000000000001, MAE_h(kcal/mol): 0.573)"""),
+)
+
+entry(
+ index = 1023,
+ label = "OO + C=C(C)[C]=O <=> C=C(C)C=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23213363674530454,B_g=-2.399471727104045,E_g=-0.10595445054841418,L_g=0.3010252879321038,A_g=0.4514389707052399,K_g=-0.4167292485973984,S_h=0.43704928020942313,B_h=-5.227885247057159,E_h=-0.08884515986209907,L_h=0.441579503707342,A_h=1.3839099740268828,K_h=-2.136117666608519,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.5579999999999999)"""),
+)
+
+entry(
+ index = 1024,
+ label = "[O]O + C=C(C)[C]=O <=> C=C(C)C=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8663136132428108,B_g=-4.982644750094575,E_g=0.25098024615169534,L_g=0.6240566129851665,A_g=0.8256295672663546,K_g=-1.8194638406544683,S_h=-0.40947209445024674,B_h=-8.268427581869137,E_h=0.308172485198238,L_h=0.7931409741550655,A_h=2.1927454603325054,K_h=-3.96901823812332,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.47100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.971)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.47100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2, MAE_h(kcal/mol): 0.971)"""),
+)
+
+entry(
+ index = 1025,
+ label = "[OH] + C=C(C)[C]=O <=> C=C(C)C=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02263645657212557,B_g=-2.877908777328436,E_g=0.3327661742524742,L_g=0.23470662776111287,A_g=0.9365540688367574,K_g=-0.06782140421156276,S_h=0.631489698141946,B_h=-5.938705169623829,E_h=0.3685021605831452,L_h=0.4216699777844492,A_h=2.176413198272047,K_h=-1.8140466316496757,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8390000000000001, MAE_h(kcal/mol): 0.6559999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8390000000000001, MAE_h(kcal/mol): 0.6559999999999999)"""),
+)
+
+entry(
+ index = 1026,
+ label = "[O]O + [CH2]C(=C)CO <=> C=C(C)CO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7095517532056005,B_g=-6.752671977043598,E_g=0.23609941492066722,L_g=0.7499279199152078,A_g=1.087165673995725,K_g=-2.571627550483698,S_h=0.1796475522063087,B_h=-12.072173297364499,E_h=0.1182696212223685,L_h=1.0650496799937488,A_h=2.7904344132496877,K_h=-5.519586191478984,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7809999999999999, MAE_g(kcal/mol): 0.612, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6669999999999998, MAE_h(kcal/mol): 1.32)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7809999999999999, MAE_g(kcal/mol): 0.612, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6669999999999998, MAE_h(kcal/mol): 1.32)"""),
+)
+
+entry(
+ index = 1027,
+ label = "C=C(C)CO + [CH2]C(=C)C <=> C=C(C)C[O] + C=C(C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20828765448198702,B_g=-1.8282750520533335,E_g=0.3246733478095899,L_g=0.13536425099121463,A_g=0.4075515142618087,K_g=-0.41769686915035203,S_h=0.07221967945226072,B_h=-4.051156028243355,E_h=0.4983319152298149,L_h=0.37317899325575404,A_h=0.9878379581432958,K_h=-2.295393873991662,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.45)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.45)"""),
+)
+
+entry(
+ index = 1028,
+ label = "C=C(C)CO + [H] <=> C=C(C)C[O] + [H][H]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44893928427677665,B_g=-1.6189391419723134,E_g=-0.09209988354021556,L_g=0.35862803266777826,A_g=-0.35370929485693103,K_g=0.22872497343376358,S_h=-0.17890717587412455,B_h=-3.5692443405788126,E_h=0.11744860984410488,L_h=0.5499456751794056,A_h=-0.14339843376422293,K_h=-1.8363385566612798,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.428)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.428)"""),
+)
+
+entry(
+ index = 1029,
+ label = "C + C=C(O)[CH]C <=> C=C(O)CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13701360420647635,B_g=0.14484253413491877,E_g=-0.14894759102623686,L_g=0.07968208644397828,A_g=-0.0007403763321841588,K_g=0.19565727408244932,S_h=-0.1419470029347926,B_h=0.2744670359370225,E_h=0.1115255991866316,L_h=0.1516671912167351,A_h=-0.10303692797208451,K_h=-1.0050278838756903,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.20600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.20600000000000002)"""),
+)
+
+entry(
+ index = 1030,
+ label = "[H][H] + C=C(O)[CH]C <=> C=C(O)CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10382861751541017,B_g=0.4283113733979031,E_g=-0.09497342336413822,L_g=0.0720584093601018,A_g=-0.09011332922316698,K_g=1.130217458143424,S_h=-0.09365394079192883,B_h=0.6613100042738782,E_h=0.17173798723178688,L_h=0.11057997000988155,A_h=-0.15065558791137457,K_h=-0.0011142297276434865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.171)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.171)"""),
+)
+
+entry(
+ index = 1031,
+ label = "O + C=C(O)[CH]C <=> C=C(O)CC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6158391687437957,B_g=-1.4959047225725222,E_g=2.1783411089192195,L_g=-0.31002709125806566,A_g=-1.619774814268046,K_g=1.576818326083896,S_h=0.22122591414837356,B_h=-5.881373651861329,E_h=2.4102841537374275,L_h=-0.1119874180869049,A_h=-0.5082426954388543,K_h=-0.5970438725485464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6629999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 0.934)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6629999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.224, MAE_h(kcal/mol): 0.934)"""),
+)
+
+entry(
+ index = 1032,
+ label = "[O]O + C=C(O)[CH]C <=> C=C(O)CC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7183043209345894,B_g=-4.29484979841296,E_g=0.11988965260269226,L_g=0.5635656675081003,A_g=0.4089149795864251,K_g=-2.0439518089396933,S_h=-0.3582615097310534,B_h=-7.218977118062398,E_h=0.2675837351853302,L_h=0.7190227058905702,A_h=1.5874841435425884,K_h=-4.400364421437304,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.38799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.8109999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.38799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.8109999999999999)"""),
+)
+
+entry(
+ index = 1033,
+ label = "CC(=O)OO + [CH]=C <=> C=C + CC(=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19087048452882305,B_g=-0.33784618215548035,E_g=-0.1236868302271615,L_g=0.10499416045419512,A_g=0.5913627670293115,K_g=0.24574629861526476,S_h=0.059083497400042775,B_h=-0.8107340751178573,E_h=-0.08784088701547302,L_h=0.09338271381875247,A_h=1.0612671632867485,K_h=-0.6439294866143868,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.138)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.138)"""),
+)
+
+entry(
+ index = 1034,
+ label = "CC(C)(C)OO + [CH]=C <=> C=C + CC(C)(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4547596685119669,B_g=-2.8386101880527996,E_g=-0.11932520728013601,L_g=0.43590572864684163,A_g=0.6024170988009324,K_g=-0.8880117710969209,S_h=0.03143300705352152,B_h=-5.514322922107615,E_h=-0.055674834088501844,L_h=0.621615570226579,A_h=1.5088942954500504,K_h=-2.8112822378905955,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.534)"""),
+)
+
+entry(
+ index = 1035,
+ label = "CC(C)OO + [CH]=C <=> C=C + CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47624524306277655,B_g=-2.854187412863605,E_g=-0.06795335246878369,L_g=0.43616229470254897,A_g=0.5423879722241396,K_g=-0.8122661409933672,S_h=0.028427518972377903,B_h=-5.5909848595529805,E_h=-0.012989572877528013,L_h=0.612049321578061,A_h=1.5433327905847154,K_h=-2.7139410763552156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.5579999999999999)"""),
+)
+
+entry(
+ index = 1036,
+ label = "CCC(C)OO + [CH]=C <=> C=C + CCC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3320917720489005,B_g=-2.8816033285306224,E_g=-0.04327169790973356,L_g=0.3790580211608203,A_g=0.6219747627045693,K_g=-0.8137835459514079,S_h=0.2596008656234634,B_h=-5.64342696133957,E_h=-0.0158411213252472,L_h=0.530571272744131,A_h=1.516818521342041,K_h=-2.6332034038534697,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.552)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.552)"""),
+)
+
+entry(
+ index = 1037,
+ label = "CCCCOO + [CH]=C <=> C=C + CCCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17416436907290525,B_g=-3.1242708344773984,E_g=0.007147197266134207,L_g=0.3578729954181251,A_g=0.87979432685555,K_g=-0.5860628453642703,S_h=0.42117150659050345,B_h=-5.965219438866502,E_h=0.05104198416829998,L_h=0.5684257616490717,A_h=1.7399576852201184,K_h=-2.551505441257505,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.586)"""),
+)
+
+entry(
+ index = 1038,
+ label = "CCCOO + [CH]=C <=> C=C + CCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3208468483501826,B_g=-2.9716360227077097,E_g=-0.006516777814967498,L_g=0.3875540228341019,A_g=0.6456374834995244,K_g=-0.751760534598832,S_h=0.2846637040367073,B_h=-5.779890781140959,E_h=0.023626068501282613,L_h=0.5540800539056617,A_h=1.6361144067872393,K_h=-2.644851502782585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7390000000000001, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7390000000000001, MAE_h(kcal/mol): 0.573)"""),
+)
+
+entry(
+ index = 1039,
+ label = "CCOO + [CH]=C <=> C=C + CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4459264657368985,B_g=-2.796357423907161,E_g=-0.04626985553214268,L_g=0.417740851902759,A_g=0.5135279561864263,K_g=-0.7929137299342962,S_h=0.07473402679819306,B_h=-5.495395677655145,E_h=0.017761701513685318,L_h=0.5869351699536756,A_h=1.525006643748474,K_h=-2.7004676932012104,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.5589999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.5589999999999999)"""),
+)
+
+entry(
+ index = 1040,
+ label = "COO + [CH]=C <=> C=C + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33141736984532677,B_g=-2.896938648203189,E_g=0.004149039643725088,L_g=0.3776945558362039,A_g=0.5606188230968326,K_g=-0.6288653939149962,S_h=0.2610889487465662,B_h=-5.733203089460949,E_h=0.03302371659890728,L_h=0.5495718217839463,A_h=1.5867217758342007,K_h=-2.6014918393680375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.306, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.591)"""),
+)
+
+entry(
+ index = 1041,
+ label = "CO + [CH]=C <=> C=C + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05963328180513003,B_g=-2.311975371649093,E_g=-0.13319443520580362,L_g=0.29557142663363833,A_g=0.16390905730334446,K_g=-0.2608836959020003,S_h=0.7000588091444274,B_h=-4.938273483374667,E_h=-0.1000094485147374,L_h=0.4261928708236336,A_h=0.5258504573191152,K_h=-2.0021828550705316,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.629, MAE_h(kcal/mol): 0.496)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.629, MAE_h(kcal/mol): 0.496)"""),
+)
+
+entry(
+ index = 1042,
+ label = "C + [CH]=C <=> C=C + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15945946885150505,B_g=-0.16135805766373965,E_g=-0.1660348903363485,L_g=0.1316770302477628,A_g=0.23519776849632415,K_g=0.550143597565237,S_h=-0.05395950674462964,B_h=-0.20932124916355108,E_h=-0.0042516660660080405,L_h=0.18650886158179758,A_h=0.3300319131445069,K_h=-0.5355999674359957,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)"""),
+)
+
+entry(
+ index = 1043,
+ label = "[H][H] + [CH]=C <=> C=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22184167268207128,B_g=-0.046328499202018654,E_g=-0.09037722573760887,L_g=0.13685966457305193,A_g=0.14097938238183902,K_g=1.1469675563517485,S_h=-0.09278161620252376,B_h=-0.044847746537650335,E_h=0.05494911867378668,L_h=0.1479873009320178,A_h=0.27169612253538283,K_h=0.09993614392739246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.114, MAE_h(kcal/mol): 0.077)"""),
+)
+
+entry(
+ index = 1044,
+ label = "O + [CH]=C <=> C=C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33739169371394157,B_g=-2.0190429101598735,E_g=-0.20106715262850788,L_g=0.31068683254417034,A_g=-0.5056330521293735,K_g=-0.11346817075127322,S_h=0.2338562945479112,B_h=-4.557917971017841,E_h=-0.08237236479953854,L_h=0.3464448102510449,A_h=-0.45313963713164324,K_h=-1.6811234234170485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.652, MAE_h(kcal/mol): 0.531)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26899999999999996, MAE_g(kcal/mol): 0.212, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.652, MAE_h(kcal/mol): 0.531)"""),
+)
+
+entry(
+ index = 1045,
+ label = "[O]O + [CH]=C <=> C=C + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8394768038158186,B_g=-4.897677402903025,E_g=0.26278961517296945,L_g=0.6052246644962446,A_g=0.7487916988113609,K_g=-1.6766811654239433,S_h=-0.32039235990864384,B_h=-8.193656902777272,E_h=0.2528568435877265,L_h=0.7409334470479807,A_h=2.1329655693526854,K_h=-3.7972509290565957,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.209, MAE_h(kcal/mol): 0.987)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.209, MAE_h(kcal/mol): 0.987)"""),
+)
+
+entry(
+ index = 1046,
+ label = "C=CC + [CH]=C=C <=> C=C=C + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1276232865675862,B_g=-0.24826064596119707,E_g=-0.2163878113836058,L_g=0.1262524907842353,A_g=0.33827134876208115,K_g=-0.02373602538230006,S_h=-0.03237130577153709,B_h=-0.34748573539134336,E_h=-0.038462916979903776,L_h=0.1923512371931914,A_h=0.4748084731508152,K_h=-1.145897309376512,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.134)"""),
+)
+
+entry(
+ index = 1047,
+ label = "C + [CH]=C=C <=> C=C=C + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20292175868833545,B_g=-0.22189298589321277,E_g=-0.13115656767761355,L_g=0.1358773831026294,A_g=0.22757409141244764,K_g=0.42851662624246906,S_h=-0.08993006775480455,B_h=-0.35366531210452407,E_h=0.018216189955224105,L_h=0.22903285270061247,A_h=0.31922681696985894,K_h=-0.7148590053293761,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.179)"""),
+)
+
+entry(
+ index = 1048,
+ label = "O + [CH]=C=C <=> C=C=C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31050357107580795,B_g=-2.2467562802882766,E_g=0.1625822442724006,L_g=0.24592956008362718,A_g=0.1610501783968908,K_g=-0.007029909926382262,S_h=0.18916248764368535,B_h=-5.029420407279398,E_h=0.3362847944450325,L_h=0.3321724070949799,A_h=0.5014107078983034,K_h=-1.6118799102109933,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.5539999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.5539999999999999)"""),
+)
+
+entry(
+ index = 1049,
+ label = "OO + [CH]=C=C <=> C=C=C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21831572203077837,B_g=-2.3484370733944795,E_g=-0.043660212222661886,L_g=0.27833018769010226,A_g=0.4174989467645206,K_g=-0.3499707609023377,S_h=0.5945002033676761,B_h=-5.333465844210115,E_h=-0.15447475691204735,L_h=0.4283113733979031,A_h=1.3826198132896113,K_h=-2.2923224117819077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.53)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.237, MAE_g(kcal/mol): 0.185, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.53)"""),
+)
+
+entry(
+ index = 1050,
+ label = "C + [CH2]C=C=C <=> C=C=CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03768588835404714,B_g=-0.090084007388229,E_g=-0.1716133694333004,L_g=0.08861058518259517,A_g=0.20608851686163804,K_g=0.34802085887896167,S_h=0.04135844818002995,B_h=-0.04012693111263451,E_h=0.03836029055762082,L_h=0.1449231691809982,A_h=0.1731527657675447,K_h=-0.7502504600995259,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.263, MAE_h(kcal/mol): 0.162)"""),
+)
+
+entry(
+ index = 1051,
+ label = "[H][H] + [CH2]C=C=C <=> C=C=CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.042267425063107524,B_g=0.0316895731092289,E_g=-0.06978596715240784,L_g=0.0872324589405098,A_g=0.10253845677813875,K_g=1.2529439982763662,S_h=0.05568949500597085,B_h=0.12095989957792876,E_h=0.15065558791137457,L_h=0.12440521518314217,A_h=0.07636138863725131,K_h=0.20753261723233385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.131)"""),
+)
+
+entry(
+ index = 1052,
+ label = "[H][H] + [CH]=C=O <=> C=C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0034746374401513993,B_g=-0.12277785334408392,E_g=-0.06591548494059363,L_g=0.09800090282148534,A_g=0.07084155321017536,K_g=1.225784648665056,S_h=0.13018894712466,B_h=-0.13351697539012147,E_h=0.12576868050775855,L_h=0.14742285560946156,A_h=0.07593622203065052,K_h=0.19393461627984265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.248, MAE_h(kcal/mol): 0.162)"""),
+)
+
+entry(
+ index = 1053,
+ label = "O + [CH]=C=O <=> C=C=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2883875770738316,B_g=-2.1293809750315167,E_g=-0.08102356039239116,L_g=0.29829102682413655,A_g=-0.5376964786340617,K_g=-0.14789933542720385,S_h=0.24828263733740058,B_h=-4.752131144729594,E_h=0.12660435280349117,L_h=0.35838612752953986,A_h=-0.4728439102099701,K_h=-1.7211770499423378,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.54)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.669, MAE_h(kcal/mol): 0.54)"""),
+)
+
+entry(
+ index = 1054,
+ label = "[OH] + [CH]=C=O <=> C=C=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2534066279928137,B_g=-2.8872331208387156,E_g=0.21420333468072578,L_g=0.3262713878137101,A_g=0.48295994326357544,K_g=-0.4523332866708486,S_h=0.38300180795997957,B_h=-5.793188233285336,E_h=0.2714615478558789,L_h=0.4805042395875191,A_h=1.468283554060939,K_h=-2.3246277434248346,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.623)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.623)"""),
+)
+
+entry(
+ index = 1055,
+ label = "CC(=O)OO + [CH2]C=C <=> C=CC + CC(=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.413401220331937,B_g=0.2540956911138564,E_g=0.512105847191934,L_g=-0.17329937494223463,A_g=-0.15887303215274529,K_g=0.8587412493700758,S_h=0.7483372103698223,B_h=-0.4095820513312643,E_h=0.5357319156932167,L_h=-0.14498914330960871,A_h=0.10214994246521043,K_h=-0.09454825675753742,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7070000000000001, MAE_h(kcal/mol): 0.516)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6709999999999999, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7070000000000001, MAE_h(kcal/mol): 0.516)"""),
+)
+
+entry(
+ index = 1056,
+ label = "CC(C)OO + [CH2]C=C <=> C=CC + CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26784763169977205,B_g=-2.8026469575013593,E_g=0.20118443996825983,L_g=0.2790852249397554,A_g=0.6334835829177291,K_g=-0.7782967952177098,S_h=0.252790869459116,B_h=-5.591629939921616,E_h=0.21217279761127025,L_h=0.5054571211197456,A_h=1.562384652835672,K_h=-2.7809487996472493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.573)"""),
+)
+
+entry(
+ index = 1057,
+ label = "CCOO + [CH2]C=C <=> C=CC + CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26874927812411514,B_g=-2.6139682801341504,E_g=0.3066990629926042,L_g=0.21165966549985546,A_g=0.4219118829226876,K_g=-0.34824810309973103,S_h=0.3415187419814631,B_h=-5.483241777073349,E_h=0.2859025515628372,L_h=0.427453709725967,A_h=1.3653565829698717,K_h=-2.2943382879338943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.631)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.631)"""),
+)
+
+entry(
+ index = 1058,
+ label = "COO + [CH2]C=C <=> C=CC + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1501644471761633,B_g=-2.6907694962954714,E_g=0.5042036126761467,L_g=0.17873124486449662,A_g=0.4142222317102006,K_g=-0.44537668133181124,S_h=0.5037857765282804,B_h=-5.631045816537005,E_h=0.45534610521072666,L_h=0.39161509697301305,A_h=1.3614347875469162,K_h=-2.4748948170232805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.341, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.341, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.836, MAE_h(kcal/mol): 0.6659999999999999)"""),
+)
+
+entry(
+ index = 1059,
+ label = "CC + [CH2]C=C <=> C=CC + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02449839309068771,B_g=-0.13593602677250538,E_g=-0.19171348728329018,L_g=0.06609141595022155,A_g=0.3831704085108729,K_g=0.19722599225163162,S_h=0.1419470029347926,B_h=-0.15855049196842744,E_h=-0.014462995083161836,L_h=0.11999227902497521,A_h=0.2707358324411637,K_h=-0.8933556755143689,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.114)"""),
+)
+
+entry(
+ index = 1060,
+ label = "C + C=[C]C <=> C=CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15510517636321403,B_g=-0.10151219255530922,E_g=-0.2104794616436015,L_g=0.1285395939093983,A_g=0.214841084590627,K_g=0.3098291688722343,S_h=-0.06635531246466343,B_h=-0.053981498120833124,E_h=-0.024095217860290393,L_h=0.15558165618095632,A_h=0.32774481001934397,K_h=-0.7612754700362088,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.115)"""),
+)
+
+entry(
+ index = 1061,
+ label = "C + [CH2]C=C <=> C=CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.046247864155939185,B_g=-0.08815609674105637,E_g=-0.16972944153853478,L_g=0.08757699050103115,A_g=0.2426235231943692,K_g=0.3881917727440031,S_h=0.03478302669518647,B_h=-0.04712751920407878,E_h=0.018626695644355915,L_h=0.16593959437280004,A_h=0.13227812786399154,K_h=-0.7772338787012077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.174)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.174)"""),
+)
+
+entry(
+ index = 1062,
+ label = "C + [CH]=CC <=> C=CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13332638346302456,B_g=-0.14170509779655419,E_g=-0.19415453004187752,L_g=0.13635386292037166,A_g=0.2447640171448422,K_g=0.5086971838803931,S_h=-0.07425021652171628,B_h=-0.09715056960828374,E_h=0.02368471217115859,L_h=0.19481427132798224,A_h=0.35950768771591785,K_h=-0.5484869138912408,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24600000000000002, MAE_h(kcal/mol): 0.152)"""),
+)
+
+entry(
+ index = 1063,
+ label = "[H][H] + C=[C]C <=> C=CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19324555315879993,B_g=0.0007403763321841588,E_g=-0.10852744156422248,L_g=0.13968189118583313,A_g=0.06717632384292704,K_g=1.0461370964587475,S_h=-0.10854943294042597,B_h=0.11171619111372853,E_h=0.09036256482013987,L_h=0.1419470029347926,A_h=0.26957028950237877,K_h=-0.011047001312886408,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.042, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.15, MAE_h(kcal/mol): 0.094)"""),
+)
+
+entry(
+ index = 1064,
+ label = "[H][H] + [CH2]C=C <=> C=CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06884033797565778,B_g=0.0069639357977717906,E_g=-0.06726428934774101,L_g=0.0952959635484561,A_g=0.11605582268455053,K_g=1.21182012477584,S_h=0.027694473098928238,B_h=0.08379447379403088,E_h=0.13719686567483877,L_h=0.13049682639150886,A_h=0.11316762194315884,K_h=0.14442469798705246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.125)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.195, MAE_h(kcal/mol): 0.125)"""),
+)
+
+entry(
+ index = 1065,
+ label = "[H][H] + [CH]=CC <=> C=CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21610925395169492,B_g=-0.023010309967584894,E_g=-0.093287417855204,L_g=0.1415071754107228,A_g=0.10946574028223804,K_g=1.1421734363393878,S_h=-0.11996295719003722,B_h=0.040251548911120955,E_h=0.08328134168261611,L_h=0.15773681104889833,A_h=0.2946624497505607,K_h=0.09914445438406683,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.145, MAE_h(kcal/mol): 0.09300000000000001)"""),
+)
+
+entry(
+ index = 1066,
+ label = "O + C=[C]C <=> C=CC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2936215246102622,B_g=-2.1042961452420696,E_g=-0.15327989213832438,L_g=0.28692881578566676,A_g=-0.48950604291348093,K_g=-0.2606491212224964,S_h=0.28829228111028316,B_h=-4.680343962342668,E_h=0.020752528677359938,L_h=0.2955860875511073,A_h=-0.2877498271639304,K_h=-1.8402896739191736,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.535)"""),
+)
+
+entry(
+ index = 1067,
+ label = "O + [CH2]C=C <=> C=CC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09533261584212857,B_g=-2.719219006644053,E_g=0.3531448495343748,L_g=0.13705025650014885,A_g=0.16024382793609615,K_g=0.16080827325865238,S_h=1.0875468578499188,B_h=-6.273692472872854,E_h=0.5493372471044423,L_h=0.2167689952377996,A_h=0.4489099624418386,K_h=-1.6170772054537514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.6679999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.309, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.6679999999999999)"""),
+)
+
+entry(
+ index = 1068,
+ label = "O + [CH]=CC <=> C=CC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3891887151318946,B_g=-2.0021095504831865,E_g=-0.2009205434538179,L_g=0.32543571551797756,A_g=-0.7163837407461514,K_g=-0.18040258945596188,S_h=0.11679619901673469,B_h=-4.488967676161165,E_h=-0.03752461826188821,L_h=0.3591338343204585,A_h=-0.6045136099989985,K_h=-1.7462398883555819,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.544)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.544)"""),
+)
+
+entry(
+ index = 1069,
+ label = "OO + C=[C]C <=> C=CC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5210783286829578,B_g=-1.983255610618061,E_g=-0.11274978579529255,L_g=0.3337118034292242,A_g=0.21436460477288474,K_g=-0.40897362325630104,S_h=0.10769909972722437,B_h=-4.715618129773066,E_h=-0.14786268313353138,L_h=0.45077922941913523,A_h=1.3278979388365941,K_h=-2.2467636107470113,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.505)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.505)"""),
+)
+
+entry(
+ index = 1070,
+ label = "OO + [CH2]C=C <=> C=CC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1785333224786652,B_g=-3.3085292452277053,E_g=0.16908436116989908,L_g=0.22019231946680956,A_g=0.2717767575814623,K_g=-0.4523845998819901,S_h=1.1371667330237265,B_h=-6.471123717969052,E_h=0.18672877534383248,L_h=0.3281333243322723,A_h=1.0612671632867485,K_h=-2.454604107246194,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.905, MAE_h(kcal/mol): 0.747)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.4, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.905, MAE_h(kcal/mol): 0.747)"""),
+)
+
+entry(
+ index = 1071,
+ label = "OO + [CH]=CC <=> C=CC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5394044755191993,B_g=-1.9182124502668727,E_g=-0.0752911416620148,L_g=0.32888836158192547,A_g=0.1922559412296429,K_g=-0.19739459280252505,S_h=0.09494410152920024,B_h=-4.661226125963101,E_h=-0.10865938982144344,L_h=0.4579850703551454,A_h=1.2911430187418282,K_h=-1.9942439682610718,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.222, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.222, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.491)"""),
+)
+
+entry(
+ index = 1072,
+ label = "[O]O + C=[C]C <=> C=CC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7333171004228386,B_g=-4.952949061761129,E_g=0.2534506107452207,L_g=0.5898013793188637,A_g=0.739034858235746,K_g=-1.8376213869398166,S_h=-0.24678722375556328,B_h=-8.19019692625459,E_h=0.29949322205659396,L_h=0.737854654379492,A_h=2.1196021430796983,K_h=-4.020316788347327,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.581, MAE_g(kcal/mol): 0.461, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.95)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.581, MAE_g(kcal/mol): 0.461, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.18, MAE_h(kcal/mol): 0.95)"""),
+)
+
+entry(
+ index = 1073,
+ label = "[O]O + [CH2]C=C <=> C=CC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.668288600989119,B_g=-4.969017427307145,E_g=0.28050000347551324,L_g=0.5678100031153739,A_g=0.8256588891012925,K_g=-1.7534823815852643,S_h=-0.2044245027289073,B_h=-8.23947960032661,E_h=0.3177387338467561,L_h=0.7648160816049705,A_h=2.0759272699395677,K_h=-4.0572256480755176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.173, MAE_h(kcal/mol): 0.9329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.589, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.173, MAE_h(kcal/mol): 0.9329999999999999)"""),
+)
+
+entry(
+ index = 1074,
+ label = "[O]O + [CH]=CC <=> C=CC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.700997107862443,B_g=-4.942107313292809,E_g=0.3014064717862976,L_g=0.5709767612886764,A_g=0.7129970688108139,K_g=-1.6917525885820686,S_h=-0.1931795790301895,B_h=-8.215435695677462,E_h=0.3462175660302755,L_h=0.7018327801581756,A_h=2.098241186327375,K_h=-3.784789149207951,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.46, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.965)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.46, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.965)"""),
+)
+
+entry(
+ index = 1075,
+ label = "[OH] + C=[C]C <=> C=CC + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06304194511667094,B_g=-2.969576163803316,E_g=0.2963851075531674,L_g=0.2402264631881888,A_g=0.7108858966952789,K_g=0.5137991831596027,S_h=0.6903239599450159,B_h=-6.059291215806297,E_h=0.2520504931269319,L_h=0.36783508883830596,A_h=1.8344399678490455,K_h=-1.3687212635290058,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.664)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.365, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.664)"""),
+)
+
+entry(
+ index = 1076,
+ label = "[OH] + [CH2]C=C <=> C=CC + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10698071477124371,B_g=-2.9371608752793725,E_g=0.3917103929365615,L_g=0.17906111550754897,A_g=0.9259982082590823,K_g=0.20544343649300234,S_h=0.8391102808790938,B_h=-6.077155543742267,E_h=0.3516714273287409,L_h=0.35867934587891975,A_h=2.0066544348985746,K_h=-1.6589707771213997,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.848, MAE_h(kcal/mol): 0.6629999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.308, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.848, MAE_h(kcal/mol): 0.6629999999999999)"""),
+)
+
+entry(
+ index = 1077,
+ label = "C=CC + C=[C]C=C <=> C=CC=C + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09553053822795997,B_g=-0.14362567798499232,E_g=-0.22578545948123047,L_g=0.10334480723893337,A_g=0.33720110178684465,K_g=-0.15349247544162478,S_h=0.010805096174648022,B_h=-0.1369549605366004,E_h=-0.01820885949648961,L_h=0.08803880940130443,A_h=0.44936445088337745,K_h=-1.1152193395726435,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.084, MAE_h(kcal/mol): 0.064)"""),
+)
+
+entry(
+ index = 1078,
+ label = "C + C=[C]C=C <=> C=CC=C + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.00028588789064536824,B_g=-0.10516276100508855,E_g=-0.1641143101479104,L_g=0.07460207854097212,A_g=0.30621525271612743,K_g=0.4589160386144265,S_h=0.10355006008349928,B_h=-0.12047608930145198,E_h=0.03577263862434352,L_h=0.11236860194109873,A_h=0.3092573930909435,K_h=-0.6250022421619166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.10800000000000001)"""),
+)
+
+entry(
+ index = 1079,
+ label = "C + [CH]=CC=C <=> C=CC=C + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11777848048715724,B_g=-0.17379784613618043,E_g=-0.17058710521047088,L_g=0.11972105205179882,A_g=0.2510975334914473,K_g=0.5334081602743813,S_h=0.014177107192516468,B_h=-0.22802124939525192,E_h=0.0014221089944923446,L_h=0.1619298334450304,A_h=0.34417236804335094,K_h=-0.429696830098723,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11800000000000001)"""),
+)
+
+entry(
+ index = 1080,
+ label = "C=C=C + C=[C]C=C <=> C=CC=C + [CH]=C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03418192907895775,B_g=-0.04786789553626294,E_g=-0.13982116990178858,L_g=0.06859110237868489,A_g=0.3578143517482491,K_g=0.2792904777843213,S_h=0.08765029508837612,B_h=-0.07495394056022796,E_h=0.04288318359680524,L_h=0.06470595924940169,A_h=0.4395929493902934,K_h=-0.6237487337183175,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.052000000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.067, MAE_h(kcal/mol): 0.052000000000000005)"""),
+)
+
+entry(
+ index = 1081,
+ label = "C=C + C=[C]C=C <=> C=CC=C + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0711787543119622,B_g=-0.11107111074509284,E_g=-0.20320031612024636,L_g=0.09528130263098708,A_g=0.34434096859424435,K_g=0.10346209457868534,S_h=0.01614900059209606,B_h=-0.09278161620252376,E_h=-0.006260211759260116,L_h=0.11667158121824824,A_h=0.3845925175053652,K_h=-0.9600481890808192,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.081)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.081)"""),
+)
+
+entry(
+ index = 1082,
+ label = "C=C + [CH]=CC=C <=> C=CC=C + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1846249336870319,B_g=-0.19430113921656747,E_g=-0.19416186050061202,L_g=0.14001176182888547,A_g=0.35810023963889454,K_g=0.26857334711448727,S_h=-0.07946950314067787,B_h=-0.22208357782030966,E_h=-0.03140368521858353,L_h=0.18087906927370415,A_h=0.4864492416211958,K_h=-0.6854785267215137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)"""),
+)
+
+entry(
+ index = 1083,
+ label = "[H][H] + C=[C]C=C <=> C=CC=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11771250635854676,B_g=-0.0024630341347908653,E_g=-0.07771019304439869,L_g=0.09709192593840776,A_g=0.16114547436043927,K_g=1.0832585394902383,S_h=0.002433712299852879,B_h=0.014323716367206401,E_h=0.0902599383978569,L_h=0.09800090282148534,A_h=0.237660802631115,K_h=0.006150254878242666,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.095, MAE_h(kcal/mol): 0.064)"""),
+)
+
+entry(
+ index = 1084,
+ label = "O + C=[C]C=C <=> C=CC=C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27135892143359597,B_g=-1.8943811289210242,E_g=-0.2469265024715187,L_g=0.2725171339136464,A_g=-0.8438310963041097,K_g=-0.35899455560450305,S_h=0.32723167790792923,B_h=-4.376599074220067,E_h=-0.09086836647282012,L_h=0.25980611846802926,A_h=-1.0023889187312716,K_h=-1.9289882246065828,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.55)"""),
+)
+
+entry(
+ index = 1085,
+ label = "O + [CH]=CC=C <=> C=CC=C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42482207504028274,B_g=-1.9639251909351934,E_g=-0.243034028883501,L_g=0.33812473958739125,A_g=-0.6932048302276731,K_g=-0.2629288938889248,S_h=0.12836366289977033,B_h=-4.453063089279601,E_h=-0.11968439975812635,L_h=0.3735308552750099,A_h=-0.6781553984457516,K_h=-1.8052354202508107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.655, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.655, MAE_h(kcal/mol): 0.546)"""),
+)
+
+entry(
+ index = 1086,
+ label = "[OH] + C=[C]C=C <=> C=CC=C + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.012087926453184931,B_g=-3.0357775366345545,E_g=0.39988385442552526,L_g=0.1987727190446104,A_g=1.2615279654544618,K_g=0.3207662133041032,S_h=0.8123980892505881,B_h=-6.354012309226735,E_h=0.24071760392340008,L_h=0.40363704929758754,A_h=2.5625011293592497,K_h=-1.4995919433159741,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.43700000000000006, MAE_g(kcal/mol): 0.33899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7140000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.43700000000000006, MAE_g(kcal/mol): 0.33899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7140000000000001)"""),
+)
+
+entry(
+ index = 1087,
+ label = "[OH] + [CH]=CC=C <=> C=CC=C + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08321536755400566,B_g=-2.8416523284276156,E_g=0.4348574730478086,L_g=0.16777220905642418,A_g=1.0087370959953457,K_g=1.146667007543634,S_h=0.8691651616905299,B_h=-5.988391018926245,E_h=0.3226648021163378,L_h=0.3105622147456839,A_h=2.199848674846233,K_h=-0.5413690384600445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.693)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39899999999999997, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.915, MAE_h(kcal/mol): 0.693)"""),
+)
+
+entry(
+ index = 1088,
+ label = "CC(C)OO + C=C[C]=O <=> C=CC=O + CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20300972419314947,B_g=-2.9148029761391574,E_g=-0.04294182726668121,L_g=0.3618461040522223,A_g=0.51638683509288,K_g=-0.9002463067247956,S_h=0.26828745922384184,B_h=-5.656064672197841,E_h=0.1198163480153473,L_h=0.5534129821608225,A_h=1.4034236551781127,K_h=-2.795206541885845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.547)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.725, MAE_h(kcal/mol): 0.547)"""),
+)
+
+entry(
+ index = 1089,
+ label = "COO + C=C[C]=O <=> C=CC=O + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1278138784946831,B_g=-2.926993529014625,E_g=0.04865225462085408,L_g=0.3206855782580237,A_g=0.5167533580296049,K_g=-0.6560687262787132,S_h=0.4379435961750317,B_h=-5.771013595613483,E_h=0.17882654082804508,L_h=0.49138264034951207,A_h=1.477673871699829,K_h=-2.5754173976494323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.585)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.752, MAE_h(kcal/mol): 0.585)"""),
+)
+
+entry(
+ index = 1090,
+ label = "CO + C=C[C]=O <=> C=CC=O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0709588405499273,B_g=-2.1723154718394633,E_g=0.026221050893294413,L_g=0.22149714112154992,A_g=0.31537832613424815,K_g=-0.017050647016439144,S_h=0.7199976569022581,B_h=-4.725030438788161,E_h=0.2272002380169883,L_h=0.3495529247544714,A_h=0.9077087137165132,K_h=-1.6192396907804278,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.469)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.247, MAE_g(kcal/mol): 0.191, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.469)"""),
+)
+
+entry(
+ index = 1091,
+ label = "C + C=C[C]=O <=> C=CC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4450834629824314,B_g=-0.15256150718234368,E_g=0.10479623806836372,L_g=-0.08487205122800189,A_g=0.37527550445382,K_g=1.231876259873423,S_h=0.623770725094521,B_h=-0.3481308157599791,E_h=0.3086269736397768,L_h=-0.006084280749632197,A_h=0.21415935192831884,K_h=0.2406369688773206,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.141, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.17600000000000002)"""),
+)
+
+entry(
+ index = 1092,
+ label = "C=C + C=C[C]=O <=> C=CC=O + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3665156062660966,B_g=-0.07680854662005561,E_g=0.04978114526596656,L_g=-0.058885575014211364,A_g=0.33900439463553084,K_g=0.9704501100250699,S_h=0.5577965964840514,B_h=-0.23117334665108547,E_h=0.238694397312679,L_h=-0.036058526514988885,A_h=0.30315112096510777,K_h=0.12881082088257464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.126, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.134, MAE_h(kcal/mol): 0.10099999999999999)"""),
+)
+
+entry(
+ index = 1093,
+ label = "O + C=C[C]=O <=> C=CC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2185576271690168,B_g=-2.345365611184725,E_g=0.094394317124113,L_g=0.2645782471041866,A_g=-0.03647636266285519,K_g=0.027547863924238306,S_h=0.11635637149266487,B_h=-5.080623661539856,E_h=0.4855769170317908,L_h=0.3409249748239689,A_h=0.33000259130956894,K_h=-1.5543064873102568,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.5710000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.5710000000000001)"""),
+)
+
+entry(
+ index = 1094,
+ label = "OO + C=C[C]=O <=> C=CC=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10110168686617742,B_g=-2.3450210796242037,E_g=0.003569933403699855,L_g=0.24955080669846852,A_g=0.35607703302817345,K_g=-0.1554057251713284,S_h=0.5481057300370469,B_h=-5.159821937707359,E_h=0.04018557478251049,L_h=0.3868942815479972,A_h=1.283526672116686,K_h=-1.9455917136402177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6809999999999999, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6809999999999999, MAE_h(kcal/mol): 0.539)"""),
+)
+
+entry(
+ index = 1095,
+ label = "[O]O + C=C[C]=O <=> C=CC=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1705504529167984,B_g=-4.639887160586982,E_g=0.5774055735988299,L_g=0.3707232895796977,A_g=0.6119247037795746,K_g=-0.9156622614434421,S_h=0.3162726420998568,B_h=-7.907417150112647,E_h=0.678411964501459,L_h=0.5204479092317912,A_h=1.8639230728791907,K_h=-2.9975565247928904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.45, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.922)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.45, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1540000000000001, MAE_h(kcal/mol): 0.922)"""),
+)
+
+entry(
+ index = 1096,
+ label = "[OH] + C=C[C]=O <=> C=CC=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11821830801122703,B_g=-2.7719616572387564,E_g=0.4427890293985339,L_g=0.172522346316378,A_g=0.8022307429858413,K_g=0.42243967595157134,S_h=0.782445834861435,B_h=-5.839993212305097,E_h=0.49885237779996416,L_h=0.33709114490582714,A_h=1.992286735778961,K_h=-1.322847252768526,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.647)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8290000000000001, MAE_h(kcal/mol): 0.647)"""),
+)
+
+entry(
+ index = 1097,
+ label = "CC(C)OO + C=C[CH]C <=> C=CCC + CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8446960904347802,B_g=-1.532447059363988,E_g=2.6116591856327838,L_g=-0.5661533194413777,A_g=-3.0576442950395584,K_g=1.6965540390531637,S_h=-0.24747628687660597,B_h=-4.400203151345146,E_h=2.614693995548866,L_h=-0.36316558662443166,A_h=-2.1216839933602953,K_h=-0.3073954565723813,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.6669999999999998, MAE_g(kcal/mol): 1.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.905, MAE_h(kcal/mol): 1.354)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.6669999999999998, MAE_g(kcal/mol): 1.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.905, MAE_h(kcal/mol): 1.354)"""),
+)
+
+entry(
+ index = 1098,
+ label = "COO + C=C[CH]C <=> C=CCC + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26137483663721156,B_g=-2.7661486034623004,E_g=0.11909063260063212,L_g=0.312468134016653,A_g=0.7710029887768857,K_g=-0.9329548135981196,S_h=0.38855096522199345,B_h=-5.704540995809068,E_h=0.061465896488754175,L_h=0.5179115705096554,A_h=1.7397451019168177,K_h=-3.011887571618831,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.423, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.6629999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.423, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.6629999999999999)"""),
+)
+
+entry(
+ index = 1099,
+ label = "COO + [CH2]CC=C <=> C=CCC + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39149780963326103,B_g=-2.667407324308631,E_g=0.04420999662774913,L_g=0.3424643711582132,A_g=0.4854229773983663,K_g=-0.6046895410086264,S_h=0.24539443659600893,B_h=-5.502594188132421,E_h=0.08592763728576941,L_h=0.5056770348817805,A_h=1.435472420765332,K_h=-2.503432292876676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.621)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.787, MAE_h(kcal/mol): 0.621)"""),
+)
+
+entry(
+ index = 1100,
+ label = "CO + C=C[CH]C <=> C=CCC + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07588490881950903,B_g=-2.265800812080499,E_g=0.1132775788241763,L_g=0.18070313826407622,A_g=0.40912756288972546,K_g=-0.2814602935697323,S_h=0.687890247645163,B_h=-4.776248353966087,E_h=0.2927565304795916,L_h=0.3598375583589702,A_h=0.8620179644243958,K_h=-2.129534914664941,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.465)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.278, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.617, MAE_h(kcal/mol): 0.465)"""),
+)
+
+entry(
+ index = 1101,
+ label = "CO + [CH2]CC=C <=> C=CCC + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04849831498742965,B_g=-2.1934418539122826,E_g=-0.02407322648408691,L_g=0.25659537754231976,A_g=0.12035147150296553,K_g=-0.5464417159043162,S_h=0.5243330523610744,B_h=-4.612691158682,E_h=0.13243939795615048,L_h=0.4247047877005308,A_h=0.4601988688929634,K_h=-2.446701872730406,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.47)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.26, MAE_g(kcal/mol): 0.205, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.618, MAE_h(kcal/mol): 0.47)"""),
+)
+
+entry(
+ index = 1102,
+ label = "C=CC + C=C[CH]C <=> C=CCC + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.005050686068068173,B_g=-0.007220501853479173,E_g=-0.2855653504610504,L_g=0.06947808788555898,A_g=0.43008534441165136,K_g=-0.17475813623039946,S_h=0.06307859741034344,B_h=0.06072552015657001,E_h=-0.11983100893281629,L_h=0.1549365758123206,A_h=0.25057707092129805,K_h=-1.43207841837126,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.147, MAE_g(kcal/mol): 0.10800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.221, MAE_h(kcal/mol): 0.141)"""),
+)
+
+entry(
+ index = 1103,
+ label = "C + C=C[CH]C <=> C=CCC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.012974911960059022,B_g=-0.07021113375900864,E_g=-0.18743249938234416,L_g=0.07691117304233856,A_g=0.28058796898032723,K_g=0.2785720928283406,S_h=0.04962720563254213,B_h=0.011003018560479428,E_h=-0.0040537436801766314,L_h=0.17547652118638016,A_h=0.10680478376161578,K_h=-0.9659931911144959,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.192)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.052000000000000005, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.192)"""),
+)
+
+entry(
+ index = 1104,
+ label = "C + [CH2]CC=C <=> C=CCC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03040674283069199,B_g=-0.09694531676371783,E_g=-0.1924758549916778,L_g=0.09443829987651998,A_g=0.31463061934332953,K_g=0.3366073346293504,S_h=0.009998745713853393,B_h=-0.005571148638217433,E_h=-0.004163700561194081,L_h=0.18323214652747755,A_h=0.25502665937313745,K_h=-0.8801755107097439,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.16699999999999998)"""),
+)
+
+entry(
+ index = 1105,
+ label = "[H][H] + C=C[CH]C <=> C=CCC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.043946100113307254,B_g=0.031154449621610646,E_g=-0.07410360734702635,L_g=0.08180791947698231,A_g=0.11399596378015696,K_g=1.078706324616116,S_h=0.05019165095509837,B_h=0.11597518763847105,E_h=0.13507103264183473,L_h=0.11592387442732958,A_h=0.07815002056846848,K_h=-0.04504566892348174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.127)"""),
+)
+
+entry(
+ index = 1106,
+ label = "[H][H] + [CH2]CC=C <=> C=CCC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12013155774093064,B_g=-0.009698196905739032,E_g=-0.09064112225205073,L_g=0.10733990724923403,A_g=0.11544739460958732,K_g=1.0669116165123107,S_h=-0.004669502213874349,B_h=0.05528631977557352,E_h=0.09998012667979944,L_h=0.12315903719827774,A_h=0.14759878661908948,K_h=-0.0031594277145680443,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.102)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.102)"""),
+)
+
+entry(
+ index = 1107,
+ label = "O + C=C[CH]C <=> C=CCC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17267628594980242,B_g=-2.956161424319187,E_g=0.10083045989300105,L_g=0.19435245242770896,A_g=0.37892607290359936,K_g=-0.20678491044141523,S_h=1.2159545035020962,B_h=-6.651819525774394,E_h=0.3032830692223288,L_h=0.27396123428434227,A_h=0.6861675898425563,K_h=-2.087113549968409,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.675)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.675)"""),
+)
+
+entry(
+ index = 1108,
+ label = "O + C=[C]CC <=> C=CCC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24647201402997995,B_g=-2.2944115925212394,E_g=-0.20364014364431615,L_g=0.28807236734824826,A_g=-0.6005331709061666,K_g=-0.42974081285112997,S_h=0.5165407747263044,B_h=-5.120574661642863,E_h=-0.06917020861871012,L_h=0.2712929473049855,A_h=-0.49882305596502613,K_h=-2.052719037586151,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.585)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.585)"""),
+)
+
+entry(
+ index = 1109,
+ label = "O + [CH2]CC=C <=> C=CCC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1206886726047524,B_g=-3.4918933400124037,E_g=0.4451860894047144,L_g=0.21127115118692713,A_g=-0.4768096883853328,K_g=-0.04261928708236336,S_h=0.9755081265518725,B_h=-8.327628366608932,E_h=0.4291763675285737,L_h=0.41606217685255925,A_h=0.29648773397545036,K_h=-2.2762027330247494,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.932)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.429, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.932)"""),
+)
+
+entry(
+ index = 1110,
+ label = "O + [CH]=CCC <=> C=CCC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40827722967652386,B_g=-1.96841876213944,E_g=-0.19507083738368963,L_g=0.31638992943960875,A_g=-0.699919530428472,K_g=-0.2902055308399868,S_h=0.09631489731255112,B_h=-4.43894462575696,E_h=-0.012667032693210163,L_h=0.3334698982909859,A_h=-0.5680005950424708,K_h=-1.8591802660779715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28300000000000003, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6509999999999999, MAE_h(kcal/mol): 0.534)"""),
+)
+
+entry(
+ index = 1111,
+ label = "OO + [CH2]CC=C <=> C=CCC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38956256852735405,B_g=-4.460261599756876,E_g=2.291032251044636,L_g=-0.16137271858120864,A_g=-1.9318324425955673,K_g=0.6487382675442165,S_h=0.7349078099682244,B_h=-10.054112668675046,E_h=2.1406332291889694,L_h=0.15594817911768113,A_h=-0.3414381069353837,K_h=-2.1332587877020655,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.887, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.8869999999999998, MAE_h(kcal/mol): 1.5019999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.187, MAE_g(kcal/mol): 0.887, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.8869999999999998, MAE_h(kcal/mol): 1.5019999999999998)"""),
+)
+
+entry(
+ index = 1112,
+ label = "[O]O + C=C[CH]C <=> C=CCC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6404841710091733,B_g=-4.96931797611526,E_g=0.26251105774105854,L_g=0.5583976941002802,A_g=0.8790246286884279,K_g=-1.9176993181554578,S_h=-0.19194806196279407,B_h=-8.211939066861106,E_h=0.30552618959508465,L_h=0.7562541058030785,A_h=2.0843426365667694,K_h=-4.284345251046427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.932)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.932)"""),
+)
+
+entry(
+ index = 1113,
+ label = "C + C=[C]CO <=> C=CCO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05810854638835473,B_g=-0.31865504118856813,E_g=-0.1287521772126987,L_g=0.09163073418120778,A_g=0.49924089211289246,K_g=0.44723861785037344,S_h=0.08460815471356002,B_h=-0.5287239971430379,E_h=-0.006524108273701994,L_h=0.14872767726420197,A_h=0.7998703352733335,K_h=-0.6387761741240356,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.111)"""),
+)
+
+entry(
+ index = 1114,
+ label = "[H][H] + C=[C]CO <=> C=CCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23582818794749083,B_g=0.07175786055198742,E_g=-0.09276695528505476,L_g=0.12126777884477762,A_g=0.12841497611091182,K_g=1.0941589316284348,S_h=-0.154056920764181,B_h=0.08964417986415919,E_h=0.05830646877418613,L_h=0.1455975713845719,A_h=0.29993304958066375,K_h=0.018003606651923704,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.124, MAE_h(kcal/mol): 0.08199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.039, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.124, MAE_h(kcal/mol): 0.08199999999999999)"""),
+)
+
+entry(
+ index = 1115,
+ label = "O + C=[C]CO <=> C=CCO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48088542344171287,B_g=-2.851753700563752,E_g=0.10256777861307675,L_g=0.3815723685067527,A_g=-0.1102794212017672,K_g=-0.46052140907728134,S_h=0.3717422233437927,B_h=-7.291145484303517,E_h=0.13013030345478405,L_h=0.5897867184013947,A_h=0.6560100826088372,K_h=-2.7083186145058566,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9740000000000001, MAE_h(kcal/mol): 0.728)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9740000000000001, MAE_h(kcal/mol): 0.728)"""),
+)
+
+entry(
+ index = 1116,
+ label = "[O]O + C=[C]CO <=> C=CCO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9401679849928644,B_g=-4.33723451081582,E_g=0.2628189370079074,L_g=0.5758954990995236,A_g=0.5296916176959914,K_g=-1.6866359283853896,S_h=-0.5316855024717745,B_h=-7.474406952665932,E_h=0.2943692314011808,L_h=0.7224167082846421,A_h=1.8342860282156206,K_h=-3.809177585417621,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.888)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.888)"""),
+)
+
+entry(
+ index = 1117,
+ label = "COO + C=C[O] <=> C=CO + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7298131411477492,B_g=-2.775355659632828,E_g=-0.32651329295194853,L_g=0.5633310928285965,A_g=0.08929964830363785,K_g=-1.7088765401858526,S_h=-0.3568760530302335,B_h=-5.151912372732836,E_h=-0.21356558477082457,L_h=0.7718459915313528,A_h=0.9746138105862638,K_h=-3.9995495987524983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.301, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.569)"""),
+)
+
+entry(
+ index = 1118,
+ label = "C + C=C[O] <=> C=CO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5570782115280708,B_g=-0.07787879359529212,E_g=-0.3853915375074254,L_g=0.27115366858903006,A_g=-0.3934843639503097,K_g=-0.2532526883593893,S_h=-0.5941043585960133,B_h=0.23627534593029512,E_h=-0.16136538812247417,L_h=0.3339756999436661,A_h=-0.46659835936817895,K_h=-1.552239297947129,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.449, MAE_h(kcal/mol): 0.29)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.449, MAE_h(kcal/mol): 0.29)"""),
+)
+
+entry(
+ index = 1119,
+ label = "[H][H] + C=C[O] <=> C=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7851434436757296,B_g=-0.0008210113782636216,E_g=-0.4136064731765029,L_g=0.3628283855226448,A_g=-0.5395584151526238,K_g=0.18484484744906682,S_h=-0.8644076939718417,B_h=0.4327243095560701,E_h=-0.15047965690174667,L_h=0.3658045517688504,A_h=-0.4963966741239077,K_h=-1.0791241607639823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.295)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39899999999999997, MAE_h(kcal/mol): 0.295)"""),
+)
+
+entry(
+ index = 1120,
+ label = "[H][H] + [CH]=CO <=> C=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12224272985646567,B_g=0.5156537892194304,E_g=-0.10096973860895647,L_g=0.06654590439176034,A_g=-0.013685966457305193,K_g=1.4171682653052937,S_h=0.0687963552232508,B_h=0.580608984065805,E_h=0.06216962052726585,L_h=0.05284527701698615,A_h=0.13367091502354592,K_h=0.4481842470271235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.132, MAE_h(kcal/mol): 0.107)"""),
+)
+
+entry(
+ index = 1121,
+ label = "O + C=C[O] <=> C=CO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7929797040629066,B_g=-2.5634540889947344,E_g=-0.06738890714622744,L_g=0.46901741075056286,A_g=-0.05321179995371098,K_g=-1.4677191087383825,S_h=-0.5563671570308246,B_h=-5.126695594686168,E_h=0.3337851080165692,L_h=0.5619529665865111,A_h=0.35958832276199726,K_h=-3.3034712287009027,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.579)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.579)"""),
+)
+
+entry(
+ index = 1122,
+ label = "[O]O + C=C[O] <=> C=CO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.4645523505650802,B_g=-5.051800297795816,E_g=-0.17977950046352967,L_g=0.8897930725694034,A_g=0.3293501804821987,K_g=-2.8896961549735063,S_h=-1.1566071095876116,B_h=-7.967768816873759,E_h=-0.11399596378015696,L_h=1.0498169867434646,A_h=1.6503648185671003,K_h=-5.297671214209568,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.214, MAE_h(kcal/mol): 0.966)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.48200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.214, MAE_h(kcal/mol): 0.966)"""),
+)
+
+entry(
+ index = 1123,
+ label = "[OH] + C=C[O] <=> C=CO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6864754691094052,B_g=-2.808789881920867,E_g=-0.10293430154980159,L_g=0.5184613549147425,A_g=0.2282631545334903,K_g=-0.9689986791956394,S_h=-0.21599196661194298,B_h=-5.350062002785014,E_h=-0.0065680910261089725,L_h=0.7089799774243098,A_h=1.0829653211408585,K_h=-3.00243127985133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.583)"""),
+)
+
+entry(
+ index = 1124,
+ label = "CC(=O)COO + [CH]=O <=> C=O + CC(=O)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5096941262682846,B_g=-0.17712587440164188,E_g=-0.3990555125885271,L_g=0.28204673026849203,A_g=0.39102866027425337,K_g=0.0008283418369981184,S_h=-0.403615057921384,B_h=-0.4040548854454538,E_h=-0.2929324614892195,L_h=0.31913885146504495,A_h=0.9061473260060655,K_h=-0.9416194158222946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.087, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.11800000000000001)"""),
+)
+
+entry(
+ index = 1125,
+ label = "CC(=O)OO + [CH]=O <=> C=O + CC(=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.319094868712638,B_g=-0.2882996115690177,E_g=-0.1456342236782444,L_g=0.021778792900189466,A_g=0.9415900939873566,K_g=0.722768570303898,S_h=0.6160150997534237,B_h=-0.5791355618601711,E_h=-0.033984006693126345,L_h=-0.003394002394071936,A_h=1.1326145181496041,K_h=0.06527040457195792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.145, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.147)"""),
+)
+
+entry(
+ index = 1126,
+ label = "CO + [CH]=O <=> C=O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.031198432374017624,B_g=-2.0177380885051335,E_g=-0.0944309694177855,L_g=0.2968395959947062,A_g=0.4205190957631333,K_g=0.060139083457810286,S_h=0.5781606108484831,B_h=-4.3474165179980355,E_h=0.101996002831786,L_h=0.4528610796997323,A_h=0.8071201589617506,K_h=-1.504891864981015,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.253, MAE_g(kcal/mol): 0.184, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.442)"""),
+)
+
+entry(
+ index = 1127,
+ label = "C + [CH]=O <=> C=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14575884147673085,B_g=-0.2065869880555838,E_g=-0.05904684510637029,L_g=0.04505299938221624,A_g=0.26919643610691946,K_g=1.041892760851474,S_h=0.29005892166529684,B_h=-0.3390117250942653,E_h=0.1432298332133295,L_h=0.13219016235917758,A_h=0.16753030391818582,K_h=0.04092595111469464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.179)"""),
+)
+
+entry(
+ index = 1128,
+ label = "O + [CH]=O <=> C=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11052132634000558,B_g=-2.264972470243501,E_g=0.11711140874231803,L_g=0.21716484000946243,A_g=0.7847402684453325,K_g=0.29542481745894833,S_h=0.6734712353144081,B_h=-4.803070502475611,E_h=0.4705421461673382,L_h=0.27048659684419085,A_h=0.92398966256583,K_h=-1.0473246307737358,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6920000000000001, MAE_h(kcal/mol): 0.491)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6920000000000001, MAE_h(kcal/mol): 0.491)"""),
+)
+
+entry(
+ index = 1129,
+ label = "O=COO + [CH]=O <=> C=O + [O]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2999843627918053,B_g=-0.4520693901564067,E_g=-0.06409753117443846,L_g=0.041673657905613296,A_g=0.8843172198947346,K_g=0.819464651470643,S_h=0.5370953810178329,B_h=-0.801812906837975,E_h=0.05642987133815499,L_h=0.05539627665659097,A_h=1.0940782965823554,K_h=0.05994849153071337,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.146)"""),
+)
+
+entry(
+ index = 1130,
+ label = "OO + [CH]=O <=> C=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10584449366739675,B_g=-2.24736470836324,E_g=-0.074880635972883,L_g=0.2868701721157908,A_g=0.5389793089125987,K_g=-0.0024850255109943546,S_h=0.5728460282659731,B_h=-4.904040241084568,E_h=-0.07040905614484005,L_h=0.4393217224171171,A_h=1.407499390234493,K_h=-1.7283828908783478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.648, MAE_h(kcal/mol): 0.5)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.263, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.648, MAE_h(kcal/mol): 0.5)"""),
+)
+
+entry(
+ index = 1131,
+ label = "[O]O + [CH]=O <=> C=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3626011413018754,B_g=-4.507308483914876,E_g=0.3784129407921846,L_g=0.4612617854094654,A_g=0.6643081618962874,K_g=-1.0161775116108598,S_h=0.1315157601556039,B_h=-7.622643489194922,E_h=0.4815085124341451,L_h=0.6107518303820552,A_h=1.8526781491804727,K_h=-3.005847273621605,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5589999999999999, MAE_g(kcal/mol): 0.433, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.139, MAE_h(kcal/mol): 0.899)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5589999999999999, MAE_g(kcal/mol): 0.433, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.139, MAE_h(kcal/mol): 0.899)"""),
+)
+
+entry(
+ index = 1132,
+ label = "C=CC + [C]=O <=> C=[C]C + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03369811880248097,B_g=-0.007447746074248567,E_g=-0.16262622702480756,L_g=0.09170403876855274,A_g=0.16105750885562528,K_g=0.4605727222884227,S_h=0.04000231331414807,B_h=0.1460300684499072,E_h=0.01774704059621632,L_h=0.13503438034816226,A_h=0.10469361164608076,K_h=-0.6048288197245818,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.132)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.132)"""),
+)
+
+entry(
+ index = 1133,
+ label = "C=CC=C + [O]O <=> C=[C]C=C + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0631812238326264,B_g=-1.549189827113578,E_g=0.05688435977969379,L_g=0.15205570552966347,A_g=0.6799513608357033,K_g=-0.24867115165032894,S_h=0.13068741831860578,B_h=-2.0190868929122803,E_h=0.1571503743501386,L_h=0.14314186770851553,A_h=0.8322196496686669,K_h=-1.256645879937287,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.384, MAE_h(kcal/mol): 0.313)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.23, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.384, MAE_h(kcal/mol): 0.313)"""),
+)
+
+entry(
+ index = 1134,
+ label = "C=CC=C + [C]=O <=> C=[C]C=C + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2644902815993726,B_g=-0.09610964446798521,E_g=-0.20418259759066892,L_g=0.1584332046286755,A_g=0.18614233864507276,K_g=0.2009718566649594,S_h=-0.19412520820693954,B_h=0.031198432374017624,E_h=-0.05640787996195151,L_h=0.18781368323653794,A_h=0.2361140758381362,K_h=-0.8376661805083981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.05, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.174, MAE_h(kcal/mol): 0.10800000000000001)"""),
+)
+
+entry(
+ index = 1135,
+ label = "C=CC=C + [O][O] <=> C=[C]C=C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.1973058164815367,B_g=0.45552936667908905,E_g=0.1591149372909837,L_g=-0.2921774242395664,A_g=0.3594343831285729,K_g=2.232799086857795,S_h=1.411487159786059,B_h=0.5823756246208187,E_h=0.403644379756322,L_h=-0.11261050707933712,A_h=-0.44646158922451673,K_h=1.212186647712565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.33)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27699999999999997, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.488, MAE_h(kcal/mol): 0.33)"""),
+)
+
+entry(
+ index = 1136,
+ label = "C=CCO + [O]O <=> C=[C]CO + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05680372473361433,B_g=-4.016431645218044,E_g=0.19048930067462921,L_g=0.39798526561329056,A_g=0.46258859844040934,K_g=-1.2900581108491223,S_h=0.29893610719277225,B_h=-6.5709865573091,E_h=0.4120817377597276,L_h=0.5272579053961385,A_h=0.7333830745514491,K_h=-3.103225087450659,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.409, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.996, MAE_h(kcal/mol): 0.757)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.409, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.996, MAE_h(kcal/mol): 0.757)"""),
+)
+
+entry(
+ index = 1137,
+ label = "CC(=O)OO + [O][O] <=> CC(=O)O[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1308633493282337,B_g=0.02121434757763322,E_g=-0.24727103403204007,L_g=0.07044570843851254,A_g=0.278828658884048,K_g=0.6006651191633877,S_h=0.2109925937550163,B_h=0.06738157668749295,E_h=-0.057522109689594994,L_h=0.13909545448707342,A_h=0.3198059232098841,K_h=-0.4556539844775755,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.158)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.158)"""),
+)
+
+entry(
+ index = 1138,
+ label = "COO + CC(C)(C)[O] <=> CC(C)(C)O + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8779983644655984,B_g=-2.6597689863072858,E_g=-0.26472485627887654,L_g=0.5605748403444256,A_g=0.2963851075531674,K_g=-1.8109018648525765,S_h=-0.5390965962523505,B_h=-5.030182774987786,E_h=-0.13057013097885384,L_h=0.7530653562535724,A_h=1.482812523272711,K_h=-3.987065827527651,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.545)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27899999999999997, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7240000000000001, MAE_h(kcal/mol): 0.545)"""),
+)
+
+entry(
+ index = 1139,
+ label = "COO + [CH2]C(C)(C)O <=> CC(C)(C)O + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5649731155851236,B_g=-4.179563673895532,E_g=0.1314791078619314,L_g=0.5021144319368152,A_g=0.5212102769401789,K_g=-1.40491906875995,S_h=0.28698745945554277,B_h=-8.900657656343268,E_h=-0.0014221089944923446,L_h=0.8746923275763404,A_h=2.1784144135065646,K_h=-4.112944464916427,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.475, MAE_g(kcal/mol): 0.37, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.176, MAE_h(kcal/mol): 0.9129999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.475, MAE_g(kcal/mol): 0.37, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.176, MAE_h(kcal/mol): 0.9129999999999999)"""),
+)
+
+entry(
+ index = 1140,
+ label = "CC + CC(C)(C)[O] <=> CC(C)(C)O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04170297974055128,B_g=-0.1080802835814182,E_g=-0.02663155658242623,L_g=0.006941944421568302,A_g=0.4570687630133334,K_g=0.5117686460901472,S_h=0.2028484541009905,B_h=-0.15292069966033403,E_h=0.2575043544253974,L_h=0.019235123719319135,A_h=0.7216323492000509,K_h=-0.3479402238328822,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17800000000000002, MAE_h(kcal/mol): 0.127)"""),
+)
+
+entry(
+ index = 1141,
+ label = "CC + [CH2]C(C)(C)O <=> CC(C)(C)O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05069012214904414,B_g=0.23064555362220174,E_g=-0.21423998697439825,L_g=0.09179933473210121,A_g=-0.45594720282695533,K_g=0.2040286579572445,S_h=0.016676793620979815,B_h=0.563103848607827,E_h=0.13878757522022456,L_h=0.07522516753340434,A_h=-0.8744211006031641,K_h=-0.7053733917269375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27899999999999997, MAE_h(kcal/mol): 0.19899999999999998)"""),
+)
+
+entry(
+ index = 1142,
+ label = "CO + CC(C)(C)[O] <=> CC(C)(C)O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6614712743660373,B_g=-2.245510102303412,E_g=-0.38984112595926484,L_g=0.512296439119031,A_g=-0.8025752745463628,K_g=-1.4008799859972425,S_h=-0.15657126811011335,B_h=-4.3828739468967965,E_h=-0.09654214153332052,L_h=0.6051660208263686,A_h=-0.8748535976684992,K_h=-3.3677960040961104,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.573)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.285, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7040000000000001, MAE_h(kcal/mol): 0.573)"""),
+)
+
+entry(
+ index = 1143,
+ label = "CO + [CH2]C(C)(C)O <=> CC(C)(C)O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.428663235417159,B_g=-3.6188862071288237,E_g=-0.036403058075510225,L_g=0.4929293671424908,A_g=-0.20397734474610302,K_g=-1.2412812384297822,S_h=0.42837734752651363,B_h=-7.927253371448196,E_h=0.03460709568555855,L_h=0.7901941297437979,A_h=0.7614294096696332,K_h=-3.718690402798995,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.028, MAE_h(kcal/mol): 0.7809999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.396, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.028, MAE_h(kcal/mol): 0.7809999999999999)"""),
+)
+
+entry(
+ index = 1144,
+ label = "CO + CC(C)(C)[O] <=> CC(C)(C)O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12814374913773544,B_g=1.588063249782614,E_g=-0.2610303050766902,L_g=0.014814857102417672,A_g=-0.26473951719634553,K_g=0.5734324649647328,S_h=-0.061949706765230955,B_h=2.478112888407724,E_h=0.26990749060416563,L_h=-0.012139239664326404,A_h=-0.6605842888591631,K_h=-0.29146636974232015,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.677, MAE_h(kcal/mol): 0.509)"""),
+)
+
+entry(
+ index = 1145,
+ label = "CO + [CH2]C(C)(C)O <=> CC(C)(C)O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3445828737324827,B_g=-1.5524225594154912,E_g=-0.19818628234585067,L_g=0.3381540614223292,A_g=-0.9121656326270873,K_g=-0.6456521444169934,S_h=0.20366213502051966,B_h=-3.426403021678411,E_h=-0.051151941049317425,L_h=0.4713998098392743,A_h=-1.1404947612891878,K_h=-2.529338134044387,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.16699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.56, MAE_h(kcal/mol): 0.462)"""),
+)
+
+entry(
+ index = 1146,
+ label = "C + CC(C)(C)[O] <=> CC(C)(C)O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08335464626996109,B_g=-0.06716166292545805,E_g=-0.090054685553291,L_g=0.051884986922767086,A_g=0.7186122002014383,K_g=0.6382850333888243,S_h=0.09849937401543113,B_h=-0.16093289105713884,E_h=-0.010812426633382517,L_h=0.12251395682964204,A_h=1.298326868301635,K_h=-0.40487589682371744,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.106, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22399999999999998, MAE_h(kcal/mol): 0.146)"""),
+)
+
+entry(
+ index = 1147,
+ label = "C + [CH2]C(C)(C)O <=> CC(C)(C)O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.032847785589279366,B_g=-1.1885899010462202,E_g=-0.055081066931007616,L_g=0.14569286734812037,A_g=0.5883866007831059,K_g=0.33174724048837917,S_h=0.45228197345970705,B_h=-2.7654595403412574,E_h=0.019931517299096313,L_h=0.35082109411553936,A_h=1.1929808458281836,K_h=-1.2749133831036525,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42, MAE_h(kcal/mol): 0.341)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.42, MAE_h(kcal/mol): 0.341)"""),
+)
+
+entry(
+ index = 1148,
+ label = "C=O + CC(C)(C)[O] <=> CC(C)(C)O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7610848781091117,B_g=0.28512552293698057,E_g=-0.4683649999231927,L_g=0.32469533918579335,A_g=0.6505782126865752,K_g=-0.5953871888745501,S_h=-1.001289349921097,B_h=0.9628410938586623,E_h=-0.14281932752419768,L_h=0.3328248179223502,A_h=1.346422008058667,K_h=-1.5637481181602886,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.271)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18600000000000003, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.271)"""),
+)
+
+entry(
+ index = 1149,
+ label = "C=O + [CH2]C(C)(C)O <=> CC(C)(C)O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6218648058235519,B_g=-1.4702994302129258,E_g=-0.17080701897250578,L_g=0.35530733486105126,A_g=0.8132044397113828,K_g=-0.4474365402362048,S_h=-0.34775696236451975,B_h=-3.286713800033844,E_h=-0.19346546692083486,L_h=0.5515803674771983,A_h=2.288928409387836,K_h=-2.211819313959666,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.155, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.327)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.155, MAE_g(kcal/mol): 0.11199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.327)"""),
+)
+
+entry(
+ index = 1150,
+ label = "[H][H] + CC(C)(C)[O] <=> CC(C)(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.39106531256792587,B_g=-0.06745488127483792,E_g=-0.17821811275308186,L_g=0.19176480049443165,A_g=0.11922258085785306,K_g=0.6936959709628844,S_h=-0.33376311664036573,B_h=0.02899196429493414,E_h=0.022922344462770937,L_h=0.2008985520776144,A_h=0.2269656633374844,K_h=-0.40601944838629894,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.114)"""),
+)
+
+entry(
+ index = 1151,
+ label = "[H][H] + [CH2]C(C)(C)O <=> CC(C)(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10966366266806947,B_g=-0.713752106060467,E_g=-0.17205319695737023,L_g=0.1412872616486879,A_g=0.20861019466630487,K_g=0.9427629673848761,S_h=0.5626566906250228,B_h=-1.2812615603677264,E_h=-0.009236378005465744,L_h=0.1731527657675447,A_h=0.23534437767101404,K_h=-0.2947577457141092,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.257, MAE_h(kcal/mol): 0.207)"""),
+)
+
+entry(
+ index = 1152,
+ label = "O + CC(C)(C)[O] <=> CC(C)(C)O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9139542645583044,B_g=-2.0086189978394193,E_g=-0.5092103159918079,L_g=0.5267521037434583,A_g=-1.6486348303057594,K_g=-1.1151313740678295,S_h=-0.5446897362667715,B_h=-4.190324787317773,E_h=-0.19037201333487727,L_h=0.5278003593424914,A_h=-2.097185600269608,K_h=-2.9318023099444552,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35, MAE_g(kcal/mol): 0.298, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.613)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35, MAE_g(kcal/mol): 0.298, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.613)"""),
+)
+
+entry(
+ index = 1153,
+ label = "O + [CH2]C(C)(C)O <=> CC(C)(C)O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2642996896722757,B_g=-2.543925746926035,E_g=0.3204803254134578,L_g=0.2578049032335117,A_g=-1.2181316497462418,K_g=0.09548655547555299,S_h=0.6902799771926089,B_h=-6.671127954081058,E_h=0.4423052191220572,L_h=0.42353191430301135,A_h=-1.1799326292807797,K_h=-2.0515608251061006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.941, MAE_h(kcal/mol): 0.7340000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.389, MAE_g(kcal/mol): 0.307, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.941, MAE_h(kcal/mol): 0.7340000000000001)"""),
+)
+
+entry(
+ index = 1154,
+ label = "OO + CC(C)(C)[O] <=> CC(C)(C)O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.11891389077483,B_g=-0.8502379172380599,E_g=-0.48492450620442057,L_g=0.48244681115216065,A_g=-0.14984923745057996,K_g=-1.0542812361127731,S_h=-0.6731486951300902,B_h=-3.077509838210044,E_h=-0.4514756229989124,L_h=0.6278537906096358,A_h=0.961404323946701,K_h=-3.0477261843717844,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.175, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.322)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.175, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.322)"""),
+)
+
+entry(
+ index = 1155,
+ label = "OO + [CH2]C(C)(C)O <=> CC(C)(C)O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0288152224691318,B_g=-2.5352538142431253,E_g=0.06891364256300274,L_g=0.45275845327744935,A_g=0.3729297576587811,K_g=-0.6787418351445113,S_h=-0.1362512364980887,B_h=-7.138063514551023,E_h=-0.1796402217475742,L_h=0.8028098492258665,A_h=2.242042795321995,K_h=-3.289345434719528,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33799999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.966, MAE_h(kcal/mol): 0.74)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33799999999999997, MAE_g(kcal/mol): 0.275, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.966, MAE_h(kcal/mol): 0.74)"""),
+)
+
+entry(
+ index = 1156,
+ label = "[O]O + CC(C)(C)[O] <=> CC(C)(C)O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.2711235359379178,B_g=-5.002224405374415,E_g=0.04758933810435208,L_g=0.7634086335279472,A_g=0.7253049090260337,K_g=-2.6939142630925708,S_h=-0.8965444250638748,B_h=-8.118981519648955,E_h=0.062140298692327865,L_h=0.9045419555432107,A_h=2.2786364453246026,K_h=-4.996308725175676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.451, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.451, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9670000000000001)"""),
+)
+
+entry(
+ index = 1157,
+ label = "[O]O + [CH2]C(C)(C)O <=> CC(C)(C)O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2960112541577081,B_g=-5.537604459048375,E_g=0.044188005251545634,L_g=0.6031574751331166,A_g=0.5897427356489878,K_g=-2.077430013980139,S_h=0.721485740025361,B_h=-9.35906056284628,E_h=0.09799357236275084,L_h=0.7249603774655126,A_h=1.6290405141084499,K_h=-4.357693821143799,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6559999999999999, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.368, MAE_h(kcal/mol): 1.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6559999999999999, MAE_g(kcal/mol): 0.5329999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.368, MAE_h(kcal/mol): 1.113)"""),
+)
+
+entry(
+ index = 1158,
+ label = "[OH] + CC(C)(C)[O] <=> CC(C)(C)O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.791865474335263,B_g=-2.881354092933649,E_g=0.0657322234722312,L_g=0.5117906374663507,A_g=-0.21239271137330512,K_g=3.0066462936236658,S_h=-0.40988260013937866,B_h=-5.4104869741334705,E_h=0.261514115353167,L_h=0.6686844457607819,A_h=0.6116608072651326,K_h=0.7568185511256347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.26, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.26, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.789, MAE_h(kcal/mol): 0.603)"""),
+)
+
+entry(
+ index = 1159,
+ label = "[OH] + [CH2]C(C)(C)O <=> CC(C)(C)O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36120102368358653,B_g=-4.4315262015176495,E_g=0.1686665250220328,L_g=0.4972543377958438,A_g=0.5679859341250018,K_g=-0.985521533183195,S_h=0.6145856603001968,B_h=-9.343974478770686,E_h=0.006494786438764007,L_h=0.8285397593839497,A_h=1.990336833755585,K_h=-3.5620311691840674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2429999999999999, MAE_h(kcal/mol): 0.9670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2429999999999999, MAE_h(kcal/mol): 0.9670000000000001)"""),
+)
+
+entry(
+ index = 1160,
+ label = "CC(C)(C)OO + [CH2]C(=C)C <=> CC(C)(C)O[O] + C=C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5679492818313293,B_g=-2.512294817486682,E_g=0.4160695073112937,L_g=0.25249765110973615,A_g=0.26243042269497907,K_g=-0.9392883299447247,S_h=-0.08526056554093021,B_h=-5.174600142516103,E_h=0.45548538392668214,L_h=0.4798591592188834,A_h=1.1143176931483005,K_h=-2.9940598959765348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.835, MAE_h(kcal/mol): 0.636)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.359, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.835, MAE_h(kcal/mol): 0.636)"""),
+)
+
+entry(
+ index = 1161,
+ label = "CC(C)(C)OO + C=C[C]=O <=> CC(C)(C)O[O] + C=CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21642446367727827,B_g=-2.833706111159421,E_g=-0.09890987970456291,L_g=0.36595116094354035,A_g=0.5713652756016047,K_g=-0.9742692790257426,S_h=0.2674004737169678,B_h=-5.5174310366110415,E_h=0.04748671168206911,L_h=0.5526506144524349,A_h=1.400520793519252,K_h=-2.842297408796252,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)"""),
+)
+
+entry(
+ index = 1162,
+ label = "CC(C)(C)OO + [CH2]C=C <=> CC(C)(C)O[O] + C=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28029475063094733,B_g=-2.71031249928164,E_g=0.22187099451700926,L_g=0.2740491997891562,A_g=0.47480114269208074,K_g=-0.8003981283022171,S_h=0.21833771340698188,B_h=-5.411014767162354,E_h=0.2533040015705308,L_h=0.505655043505577,A_h=1.3155974290801087,K_h=-2.7829206930468287,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.581)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.581)"""),
+)
+
+entry(
+ index = 1163,
+ label = "CC(C)(C)OO + [CH]=O <=> CC(C)(C)O[O] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1933481795810829,B_g=-2.7249367644569604,E_g=-0.14504778697948467,L_g=0.38605127879353013,A_g=0.6397877774293961,K_g=-0.5450196069098239,S_h=0.32651329295194853,B_h=-5.36599842007381,E_h=-0.055498903078873923,L_h=0.583871038202656,A_h=1.4520685793402326,K_h=-2.3182062615734154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.716, MAE_h(kcal/mol): 0.535)"""),
+)
+
+entry(
+ index = 1164,
+ label = "CC(C)(C)OO + [CH2]C=CC <=> CC(C)(C)O[O] + CC=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43294422331810506,B_g=-2.6561843919861166,E_g=0.31394888668102133,L_g=0.2565074120375058,A_g=0.5456060436085836,K_g=-1.1001772382494563,S_h=0.07960878185663332,B_h=-5.388319666920352,E_h=0.2945598233282778,L_h=0.48166978252630405,A_h=1.4776812021585632,K_h=-3.178743473333443,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8009999999999999, MAE_h(kcal/mol): 0.624)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.32799999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8009999999999999, MAE_h(kcal/mol): 0.624)"""),
+)
+
+entry(
+ index = 1165,
+ label = "CC(C)(C)OO + C[C]=O <=> CC(C)(C)O[O] + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34994876952613424,B_g=-2.8401422539283097,E_g=-0.24861250798045295,L_g=0.4289857756014768,A_g=0.7559388960774951,K_g=-1.094400836766673,S_h=0.1939785990322496,B_h=-5.521059613684617,E_h=-0.16248694830885213,L_h=0.5958783296097615,A_h=1.6369647400004406,K_h=-2.859179455261797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.546)"""),
+)
+
+entry(
+ index = 1166,
+ label = "CC(C)(C)OO + CC[C]=O <=> CC(C)(C)O[O] + CCC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3337411252641622,B_g=-2.8548324932322404,E_g=-0.24581227274387524,L_g=0.4174036508009722,A_g=0.8050969523510295,K_g=-1.1699338835669264,S_h=0.22772803104587205,B_h=-5.551957497250521,E_h=-0.15768549783775684,L_h=0.5798466163574173,A_h=1.7151074301101747,K_h=-2.862815362794107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)"""),
+)
+
+entry(
+ index = 1167,
+ label = "CC(C)(C)OO + C[CH]CC <=> CC(C)(C)O[O] + CCCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4056382645321051,B_g=-2.378367336407429,E_g=0.6106638648772411,L_g=0.1484344589148221,A_g=-0.1690183870412886,K_g=-0.7265217651759602,S_h=0.0917920042733667,B_h=-5.027653766724384,E_h=0.7485278022969191,L_h=0.3283312467181037,A_h=0.6273919717093625,K_h=-2.6646510718244603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.395, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.662)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.503, MAE_g(kcal/mol): 0.395, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.846, MAE_h(kcal/mol): 0.662)"""),
+)
+
+entry(
+ index = 1168,
+ label = "CC(C)(C)OO + [CH2]CCC <=> CC(C)(C)O[O] + CCCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.418862412089137,B_g=-2.457411672941506,E_g=0.7912717071777688,L_g=0.11471434873613766,A_g=-0.21513430294000688,K_g=-0.3554539440357412,S_h=0.11161356469144555,B_h=-5.172811510584887,E_h=0.8600973842359577,L_h=0.32552368102279144,A_h=0.5754336801992503,K_h=-2.190509670418484,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.518, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.684)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.518, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.684)"""),
+)
+
+entry(
+ index = 1169,
+ label = "CC(C)(C)OO + C[CH]C <=> CC(C)(C)O[O] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17280823420702338,B_g=-2.723749230141972,E_g=0.12095989957792876,L_g=0.26637420949413826,A_g=0.5429084347942887,K_g=-0.829756615533876,S_h=0.37977640611680097,B_h=-5.459791639581694,E_h=0.1933408491223484,L_h=0.45049334152848997,A_h=1.3779136587820644,K_h=-2.690542252074702,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33899999999999997, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.561)"""),
+)
+
+entry(
+ index = 1170,
+ label = "CC(C)(C)OO + [CH2]CC <=> CC(C)(C)O[O] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34439228180538584,B_g=-2.725559853449393,E_g=0.05180435187668764,L_g=0.3388064722496994,A_g=0.4290590801888218,K_g=-1.0660319614641713,S_h=0.16655535290649776,B_h=-5.368776663934185,E_h=0.14686574074563982,L_h=0.5124723701286589,A_h=1.2876683813016765,K_h=-2.9371388839031685,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.703, MAE_h(kcal/mol): 0.536)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.305, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.703, MAE_h(kcal/mol): 0.536)"""),
+)
+
+entry(
+ index = 1171,
+ label = "CC(C)(C)OO + C[CH2] <=> CC(C)(C)O[O] + CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25631682011040885,B_g=-2.7574253575682492,E_g=0.04872555920819905,L_g=0.32061227367067874,A_g=0.5425052595638915,K_g=-0.6947295656444483,S_h=0.26538459756498123,B_h=-5.456009122874694,E_h=0.10465695935240828,L_h=0.5137625308659303,A_h=1.421991707152593,K_h=-2.607847347090846,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.5539999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.72, MAE_h(kcal/mol): 0.5539999999999999)"""),
+)
+
+entry(
+ index = 1172,
+ label = "CC(C)(C)OO + [CH2]O <=> CC(C)(C)O[O] + CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34799153704402364,B_g=-5.313197125809231,E_g=-0.05062414802043367,L_g=0.6280003997843256,A_g=0.6059723712871633,K_g=-2.1256131192419856,S_h=0.6747687265104141,B_h=-9.638981460081768,E_h=0.0854878097616996,L_h=0.7966962466412963,A_h=1.99513828422668,K_h=-4.61988233870054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3719999999999999, MAE_h(kcal/mol): 1.109)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3719999999999999, MAE_h(kcal/mol): 1.109)"""),
+)
+
+entry(
+ index = 1173,
+ label = "CC(C)(C)OO + [CH3] <=> CC(C)(C)O[O] + C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3724752692172424,B_g=-2.7450662041418883,E_g=0.02050329308038705,L_g=0.3731863237144885,A_g=0.3456824425426572,K_g=-0.5426372078211125,S_h=0.123708821603365,B_h=-5.401624449523464,E_h=0.09731917015917715,L_h=0.5681985174283022,A_h=1.1754757103702058,K_h=-2.528275217527885,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.528)"""),
+)
+
+entry(
+ index = 1174,
+ label = "CC(C)(C)OO + [O]O <=> CC(C)(C)O[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6118147468985571,B_g=-3.669510355149257,E_g=-0.115000236626783,L_g=0.5419408142413352,A_g=0.6286748019878994,K_g=-1.625367954282467,S_h=-0.11403994653256395,B_h=-6.519138222680005,E_h=-0.02163218372549953,L_h=0.7059524979669627,A_h=1.6454900635086602,K_h=-3.7372291329385363,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.89, MAE_h(kcal/mol): 0.687)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.32299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.89, MAE_h(kcal/mol): 0.687)"""),
+)
+
+entry(
+ index = 1175,
+ label = "CC(C)(C)OO + [O][O] <=> CC(C)(C)O[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20103783079356985,B_g=-2.4888446799950277,E_g=-0.22645253122606962,L_g=0.4181660185093598,A_g=0.21315507908169282,K_g=-0.5110502611341665,S_h=0.12972712822438673,B_h=-4.707789199844624,E_h=0.021192356201429736,L_h=0.6931755083927351,A_h=0.7455516360507135,K_h=-2.63683931138578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.5760000000000001)"""),
+)
+
+entry(
+ index = 1176,
+ label = "CC(C)(CO)OO + [O]O <=> CC(C)(CO)O[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1877029155393461,B_g=-2.789342174898248,E_g=0.3068896549197011,L_g=0.49207903392928926,A_g=0.33666597829922634,K_g=-1.0685169869751656,S_h=-1.2898528580045565,B_h=-5.374904927436224,E_h=0.3570519840398615,L_h=0.7602272144371757,A_h=1.4542090732907056,K_h=-3.2073395928567137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.81, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.258, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.81, MAE_h(kcal/mol): 0.561)"""),
+)
+
+entry(
+ index = 1177,
+ label = "CC(C)(CO)OO + [O][O] <=> CC(C)(CO)O[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9442437200492445,B_g=-1.4032843764621574,E_g=-0.2760577454824083,L_g=0.4411323457245377,A_g=0.6497791926845151,K_g=-0.5421387366271666,S_h=-0.9788288243585993,B_h=-3.4679007485743965,E_h=-0.3478302669518647,L_h=0.8272935813990854,A_h=1.729343180972567,K_h=-2.538875060857967,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23199999999999998, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.637, MAE_h(kcal/mol): 0.45799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23199999999999998, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.637, MAE_h(kcal/mol): 0.45799999999999996)"""),
+)
+
+entry(
+ index = 1178,
+ label = "CC(C)(O)COO + [O]O <=> CC(C)(O)CO[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24309267255337697,B_g=-6.785820311440991,E_g=0.42546715540891844,L_g=0.558954808964102,A_g=0.07392767633739843,K_g=-1.6295316548436611,S_h=1.0871143607845835,B_h=-11.837796540246435,E_h=0.6772244301864704,L_h=0.837886094270433,A_h=0.911454578129841,K_h=-4.5638116598403755,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.773, MAE_g(kcal/mol): 0.604, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.67, MAE_h(kcal/mol): 1.294)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.773, MAE_g(kcal/mol): 0.604, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.67, MAE_h(kcal/mol): 1.294)"""),
+)
+
+entry(
+ index = 1179,
+ label = "CC(C)(O)COO + [O][O] <=> CC(C)(O)CO[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23663453840828544,B_g=-4.475736198145399,E_g=-0.06449337594610127,L_g=0.5472847186587833,A_g=0.44781772409039866,K_g=-0.966689584694273,S_h=0.48310655243826534,B_h=-9.1235109323307,E_h=-0.05343171371574588,L_h=1.030765124492508,A_h=1.5838409055515434,K_h=-3.843916629360401,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.208, MAE_h(kcal/mol): 0.9009999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.495, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.208, MAE_h(kcal/mol): 0.9009999999999999)"""),
+)
+
+entry(
+ index = 1180,
+ label = "COO + [CH2]C(C)=O <=> CC(C)=O + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7536884452460046,B_g=-2.7875095602146236,E_g=-0.4486827182210693,L_g=0.5565870707928595,A_g=-0.17008863401652513,K_g=-1.8124339307280863,S_h=-0.36717534755220127,B_h=-5.227870586139691,E_h=-0.31937342614454883,L_h=0.763833800134548,A_h=0.5658087878808563,K_h=-4.0991778634130425,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.596)"""),
+)
+
+entry(
+ index = 1181,
+ label = "CO + [CH2]C(C)=O <=> CC(C)=O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44949639914059836,B_g=-2.1464975961765664,E_g=-0.49230627815005856,L_g=0.48274002950154055,A_g=-0.8067389751075568,K_g=-1.3561788486342818,S_h=0.038690161200673166,B_h=-4.2557051487707485,E_h=-0.18352536487685742,L_h=0.6373833869644814,A_h=-1.241251916594844,K_h=-3.3689688774936304,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5870000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.295, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.715, MAE_h(kcal/mol): 0.5870000000000001)"""),
+)
+
+entry(
+ index = 1182,
+ label = "C + [CH2]C(C)=O <=> CC(C)=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.033522187792853056,B_g=-0.09229047546731248,E_g=0.02407322648408691,L_g=0.014961466277107607,A_g=0.4333180767135643,K_g=0.6861969116774943,S_h=0.10489886449064667,B_h=-0.09985550888131299,E_h=0.1981569605109127,L_h=0.12053473297132795,A_h=0.6128849938737936,K_h=-0.49802403596296596,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.20800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.20800000000000002)"""),
+)
+
+entry(
+ index = 1183,
+ label = "[H][H] + [CH2]C(C)=O <=> CC(C)=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17749972779710121,B_g=-0.07705045175829399,E_g=-0.1326079985070439,L_g=0.13462387465903047,A_g=0.02665354795862972,K_g=0.9768129482066129,S_h=-0.07699180808841802,B_h=-0.023955939144334963,E_h=0.06088679024872895,L_h=0.15294269103653754,A_h=-0.0336468055913395,K_h=-0.08712983251822684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10099999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10099999999999999)"""),
+)
+
+entry(
+ index = 1184,
+ label = "O + [CH2]C(C)=O <=> CC(C)=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4630577477994171,B_g=-3.0705752242472104,E_g=0.013832575631995124,L_g=0.4454866382128287,A_g=-1.2853519563415758,K_g=-0.6209631593992089,S_h=0.3566121565157917,B_h=-7.275047796922562,E_h=0.18356934762926438,L_h=0.6823630817593526,A_h=-1.1654109905277419,K_h=-2.9742676573933937,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.054, MAE_h(kcal/mol): 0.782)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.054, MAE_h(kcal/mol): 0.782)"""),
+)
+
+entry(
+ index = 1185,
+ label = "OO + [CH2]C(C)=O <=> CC(C)=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4058508478354055,B_g=-3.4429112147484977,E_g=-0.4509991431811702,L_g=0.5456646872784596,A_g=-0.31761411604826967,K_g=-1.8186648206524085,S_h=0.3578729954181251,B_h=-6.231989493132303,E_h=-0.3176654292594111,L_h=0.6454542220311621,A_h=0.43454226332222523,K_h=-4.042909262167045,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.945, MAE_h(kcal/mol): 0.773)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.406, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.945, MAE_h(kcal/mol): 0.773)"""),
+)
+
+entry(
+ index = 1186,
+ label = "[O]O + [CH2]C(C)=O <=> CC(C)=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.748630428719202,B_g=-4.7813796750802355,E_g=0.12796781812810754,L_g=0.6094103564336422,A_g=0.5239152162132081,K_g=-2.100689559544697,S_h=-0.2934382631418998,B_h=-7.866777086888599,E_h=0.18882528654189848,L_h=0.7537544193746153,A_h=1.532241806519422,K_h=-4.31633537296377,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1740000000000002, MAE_h(kcal/mol): 0.941)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1740000000000002, MAE_h(kcal/mol): 0.941)"""),
+)
+
+entry(
+ index = 1187,
+ label = "[OH] + [CH2]C(C)=O <=> CC(C)=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6205453232513425,B_g=-2.6942074814419503,E_g=-0.1536537455337837,L_g=0.5027228600117783,A_g=-0.3530348926533573,K_g=-1.07850107177155,S_h=-0.21367554165184205,B_h=-5.145813431065735,E_h=0.10146087934416773,L_h=0.6653784088715239,A_h=-0.03182152136644984,K_h=-3.183339670959972,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.588)"""),
+)
+
+entry(
+ index = 1188,
+ label = "CC(C)C(O)OO + [O]O <=> CC(C)C(O)O[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.365122008290368,B_g=-4.8208248735305625,E_g=0.042692591669708325,L_g=0.7802540276998204,A_g=0.6442153745050322,K_g=-2.3887106136818037,S_h=-1.4817276153800056,B_h=-8.54794530387423,E_h=-0.06140725281887821,L_h=1.1801158907491422,A_h=2.3389661207095096,K_h=-5.111470231894618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1840000000000002, MAE_h(kcal/mol): 0.8340000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.539, MAE_g(kcal/mol): 0.391, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.1840000000000002, MAE_h(kcal/mol): 0.8340000000000001)"""),
+)
+
+entry(
+ index = 1189,
+ label = "CC(C)C(O)OO + [O][O] <=> CC(C)C(O)O[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.06510099320489,B_g=-1.4480808097886662,E_g=-0.37181552793113765,L_g=0.5240984776815705,A_g=0.22037558093517196,K_g=-0.7378766457556953,S_h=-1.1128955841538082,B_h=-3.8600876213287,E_h=-0.4240523768731606,L_h=0.915706244195849,A_h=1.1788403909293397,K_h=-2.791621947564676,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.512)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.512)"""),
+)
+
+entry(
+ index = 1190,
+ label = "CC(C)(C)OO + [CH2]C(C)C <=> CC(C)C + CC(C)(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32587554304204736,B_g=-2.751582981956856,E_g=-0.032686515497120434,L_g=0.34826276401719997,A_g=0.48617801464801946,K_g=-1.1610786894156544,S_h=0.18424374983283812,B_h=-5.393018490969165,E_h=0.07103947559600676,L_h=0.524223095480057,A_h=1.3362106790415134,K_h=-2.9852340236602006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.69, MAE_h(kcal/mol): 0.522)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.209, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.69, MAE_h(kcal/mol): 0.522)"""),
+)
+
+entry(
+ index = 1191,
+ label = "CC(C)OO + [CH2]C(C)C <=> CC(C)C + CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29518291232071003,B_g=-2.9171487229341966,E_g=0.2513614300058892,L_g=0.32667456304410747,A_g=0.5796633548890548,K_g=-1.013303971786937,S_h=0.24448545971293134,B_h=-5.670754911501773,E_h=0.3289616661692705,L_h=0.5024882853322744,A_h=1.4727331425127783,K_h=-2.9180283779823357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.615)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.381, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.615)"""),
+)
+
+entry(
+ index = 1192,
+ label = "CCOO + [CH2]C(C)C <=> CC(C)C + CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36830423819731384,B_g=-2.52303393953272,E_g=0.33560306178272437,L_g=0.2394201127273942,A_g=0.35099702512516723,K_g=-0.692185896463578,S_h=0.1976658197757014,B_h=-5.2671618449565925,E_h=0.3969370100142575,L_h=0.4222784058594124,A_h=1.2531125988272593,K_h=-2.600458244686473,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.621)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.621)"""),
+)
+
+entry(
+ index = 1193,
+ label = "COO + [CH2]C(C)C <=> CC(C)C + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16997134667677316,B_g=-2.661301052182795,E_g=0.4090982410547875,L_g=0.19715268766428667,A_g=0.23800533419163633,K_g=-0.48650788529107186,S_h=0.4695525342381811,B_h=-5.531278273160506,E_h=0.4423565323331987,L_h=0.3643018077282786,A_h=1.1943663025290037,K_h=-2.4078870937312464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.652)"""),
+)
+
+entry(
+ index = 1194,
+ label = "CC + [CH2]C(C)C <=> CC(C)C + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02749655071309683,B_g=-0.11911262397683561,E_g=-0.2283071372858973,L_g=0.08858126334765719,A_g=0.39439334083338723,K_g=0.1883854590178287,S_h=0.08427828407050766,B_h=-0.008474010297078095,E_h=-0.009258369381669233,L_h=0.14814124056544226,A_h=0.3757886365652348,K_h=-0.8812824099786529,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.128)"""),
+)
+
+entry(
+ index = 1195,
+ label = "CO + [CH2]C(C)C <=> CC(C)C + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11735331388055643,B_g=-2.1968505172238237,E_g=-0.031176440997814133,L_g=0.2736533550174934,A_g=0.17085100172491274,K_g=-0.5470867962729519,S_h=0.43904316498520624,B_h=-4.610917187668251,E_h=0.12406068362262083,L_h=0.428487304407531,A_h=0.7024705300680768,K_h=-2.3808377010009547,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.611, MAE_h(kcal/mol): 0.46799999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.19699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.611, MAE_h(kcal/mol): 0.46799999999999997)"""),
+)
+
+entry(
+ index = 1196,
+ label = "C + [CH2]C(C)C <=> CC(C)C + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01771038830254384,B_g=-0.08075966387794929,E_g=-0.1905919270969122,L_g=0.09777365860071595,A_g=0.2738439469445903,K_g=0.3858386954902297,S_h=0.00713986680739971,B_h=0.06494786438764007,E_h=0.03225401843178514,L_h=0.18109165257700455,A_h=0.252790869459116,K_h=-0.7849895040423054,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.177)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.177)"""),
+)
+
+entry(
+ index = 1197,
+ label = "[H][H] + [CH2]C(C)C <=> CC(C)C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.047296119754972214,B_g=-0.015826460407778208,E_g=-0.06211097685738988,L_g=0.09174069106222524,A_g=0.12618651665562486,K_g=1.20789099889415,S_h=0.04844700177628817,B_h=0.06589349356439013,E_h=0.15815464719676461,L_h=0.11483163607588959,A_h=0.188817956083164,K_h=0.15259815947601618,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.177, MAE_h(kcal/mol): 0.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.177, MAE_h(kcal/mol): 0.113)"""),
+)
+
+entry(
+ index = 1198,
+ label = "O + [CH2]C(C)C <=> CC(C)C + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17291819108804082,B_g=-2.056626172091638,E_g=0.03566268174332607,L_g=0.20347154309342272,A_g=-0.6039051819240352,K_g=0.009998745713853393,S_h=0.4544884415387906,B_h=-4.808451059186732,E_h=0.24924292743161963,L_h=0.2428507674151386,A_h=-0.35376060806807247,K_h=-1.6329843009076093,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.257, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.578)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.257, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.578)"""),
+)
+
+entry(
+ index = 1199,
+ label = "O=COO + [CH2]C(C)C <=> CC(C)C + [O]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3181345786184189,B_g=0.23936146905751823,E_g=0.38281854649161706,L_g=-0.19669086876401337,A_g=-0.6398977343104135,K_g=1.198771908228436,S_h=-0.021287652164978188,B_h=-0.5222438716217429,E_h=0.4429283081144894,L_h=-0.15509784590447953,A_h=-0.26193928195976784,K_h=0.1723610762242191,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.615, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.41700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.615, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.607, MAE_h(kcal/mol): 0.41700000000000004)"""),
+)
+
+entry(
+ index = 1200,
+ label = "OO + [CH2]C(C)C <=> CC(C)C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4950112174230879,B_g=-1.850625620734814,E_g=0.07222700991099522,L_g=0.25700588323145157,A_g=-0.014961466277107607,K_g=-0.3541931051334078,S_h=0.11246389790464718,B_h=-4.64718829748654,E_h=0.045888671677948856,L_h=0.40397425039937435,A_h=0.953905264661311,K_h=-2.2582431091252326,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.532)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.273, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.662, MAE_h(kcal/mol): 0.532)"""),
+)
+
+entry(
+ index = 1201,
+ label = "[O]O + [CH2]C(C)C <=> CC(C)C + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5969412461262634,B_g=-5.02275702028974,E_g=0.3083777380428039,L_g=0.5454447735164246,A_g=0.8484053025544356,K_g=-1.713780617079231,S_h=-0.107413211836579,B_h=-8.329395007163946,E_h=0.37380208224818623,L_h=0.7065389346657224,A_h=2.1476191563629445,K_h=-3.887195657728869,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.192, MAE_h(kcal/mol): 0.9570000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.595, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.192, MAE_h(kcal/mol): 0.9570000000000001)"""),
+)
+
+entry(
+ index = 1202,
+ label = "[OH] + [CH2]C(C)C <=> CC(C)C + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06919953045364811,B_g=-3.023139825776283,E_g=0.28575594238814733,L_g=0.25531254726378283,A_g=0.7243886016842217,K_g=-0.1464625655152425,S_h=0.6228617482114435,B_h=-6.117355779442245,E_h=0.29190619726639,L_h=0.4160035331826833,A_h=1.7968786972934845,K_h=-2.057278582919008,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.662)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8420000000000001, MAE_h(kcal/mol): 0.662)"""),
+)
+
+entry(
+ index = 1203,
+ label = "COO + [CH2]C(C)C=O <=> CC(C)C=O + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9951244341253855,B_g=-1.840326326212846,E_g=2.3998529109582383,L_g=-0.3308455940640361,A_g=-2.16166431529824,K_g=0.9315693568972998,S_h=-0.39263403073710806,B_h=-4.594496960102979,E_h=2.507420062428242,L_h=-0.15090482350834744,A_h=-1.3348692050931004,K_h=-1.0387993072655164,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.294, MAE_g(kcal/mol): 0.914, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5190000000000001, MAE_h(kcal/mol): 1.0979999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.294, MAE_g(kcal/mol): 0.914, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5190000000000001, MAE_h(kcal/mol): 1.0979999999999999)"""),
+)
+
+entry(
+ index = 1204,
+ label = "C + CC(C)[C]=O <=> CC(C)C=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16843195034252886,B_g=-0.054384673351230435,E_g=-0.06582018897704517,L_g=0.005754410106579848,A_g=0.29545413929388636,K_g=0.7616273320554644,S_h=0.3191681732999829,B_h=-0.08692457967366093,E_h=0.14373563486600976,L_h=0.07396432863107091,A_h=0.14700501946159525,K_h=-0.1776976501829326,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.243, MAE_h(kcal/mol): 0.162)"""),
+)
+
+entry(
+ index = 1205,
+ label = "[H][H] + CC(C)[C]=O <=> CC(C)C=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15197507048358394,B_g=0.06612073778515953,E_g=-0.0661793814550355,L_g=0.04292716634921222,A_g=0.16159263234324353,K_g=1.4848870430945738,S_h=0.3118670364004243,B_h=0.0967840466715589,E_h=0.20729804255282996,L_h=0.05074143536018562,A_h=0.08152936204507143,K_h=0.6631499494162368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.115)"""),
+)
+
+entry(
+ index = 1206,
+ label = "O + CC(C)[C]=O <=> CC(C)C=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32424085074425457,B_g=-2.301859338595488,E_g=0.02262912611339107,L_g=0.29809310443830517,A_g=0.5331222723837358,K_g=-0.22838777233197677,S_h=0.052427440869119844,B_h=-5.033144280316522,E_h=0.4228501816407031,L_h=0.37593524573992476,A_h=1.1082187514811994,K_h=-1.717680421125983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.565)"""),
+)
+
+entry(
+ index = 1207,
+ label = "O + C[C](C)C=O <=> CC(C)C=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1859150944243033,B_g=-2.4723878001360826,E_g=-0.7572437177322355,L_g=0.4447535923393791,A_g=-1.3986368656244865,K_g=-1.583782261881668,S_h=0.6881174918659324,B_h=-4.921054235807334,E_h=-0.35620898128539435,L_h=0.37059867178121125,A_h=-2.2067099842217215,K_h=-3.4095649579652725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.628)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.289, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.628)"""),
+)
+
+entry(
+ index = 1208,
+ label = "O + [CH2]C(C)C=O <=> CC(C)C=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.41283677500938076,B_g=-1.613529263426255,E_g=-0.15787608976485373,L_g=0.28667224972995936,A_g=-0.660760219868791,K_g=-0.17334335769464163,S_h=-0.03690885972819049,B_h=-3.950985309636458,E_h=0.17950827349035328,L_h=0.3600354807448016,A_h=-0.5769217633223531,K_h=-1.7721823818169653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.502)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.502)"""),
+)
+
+entry(
+ index = 1209,
+ label = "OO + CC(C)[C]=O <=> CC(C)C=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.564284052464081,B_g=-1.8239867336936528,E_g=-0.15553767342854932,L_g=0.33801478270637375,A_g=0.34330737391268035,K_g=-0.40223693167929864,S_h=0.06151720969989566,B_h=-4.585803036043866,E_h=-0.16563904556468567,L_h=0.4776453606810654,A_h=1.3622997816775866,K_h=-2.104699320472467,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.505)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.233, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.645, MAE_h(kcal/mol): 0.505)"""),
+)
+
+entry(
+ index = 1210,
+ label = "[O]O + CC(C)[C]=O <=> CC(C)C=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7955160427850425,B_g=-4.953718759928251,E_g=0.14510643064936063,L_g=0.6292612386866591,A_g=0.8440803319010826,K_g=-1.9765922236284035,S_h=-0.31309122300908526,B_h=-8.173754707313114,E_h=0.21144708219655506,L_h=0.7838752743146618,A_h=2.145266079109171,K_h=-4.082955558233601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2009999999999998, MAE_h(kcal/mol): 0.97)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.597, MAE_g(kcal/mol): 0.478, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2009999999999998, MAE_h(kcal/mol): 0.97)"""),
+)
+
+entry(
+ index = 1211,
+ label = "[OH] + CC(C)[C]=O <=> CC(C)C=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06819525760702208,B_g=-2.9063949399706894,E_g=0.19902928510031775,L_g=0.27896060714126897,A_g=0.883085702827339,K_g=0.07946950314067787,S_h=0.6356460682444056,B_h=-5.909090116336462,E_h=0.22492779580929437,L_h=0.4313095310203123,A_h=2.0825246828006145,K_h=-1.5746265189222812,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.669)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.855, MAE_h(kcal/mol): 0.669)"""),
+)
+
+entry(
+ index = 1212,
+ label = "CC + CC(C)[CH]O <=> CC(C)CO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18804092745730733,B_g=-0.8156088301762977,E_g=0.04316174102871611,L_g=0.023823990887114024,A_g=0.4884504568557134,K_g=0.18643555699445258,S_h=0.4238471240285947,B_h=-1.1202846865581808,E_h=0.2031563333678394,L_h=0.06571756255476222,A_h=0.7326646895954684,K_h=-0.9265186708292316,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.191)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19399999999999998, MAE_g(kcal/mol): 0.14400000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.191)"""),
+)
+
+entry(
+ index = 1213,
+ label = "CC + C[C](C)CO <=> CC(C)CO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22190031635194724,B_g=-1.098366614942036,E_g=0.18125292266916346,L_g=0.004178361478663075,A_g=0.01289427691397956,K_g=0.1354595469547631,S_h=0.8936635547812178,B_h=-2.714644800393727,E_h=0.24881043036628434,L_h=0.15195307910738048,A_h=0.19863344032865496,K_h=-1.5326889645022264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.37799999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28800000000000003, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.469, MAE_h(kcal/mol): 0.37799999999999995)"""),
+)
+
+entry(
+ index = 1214,
+ label = "CC + [CH2]C(C)CO <=> CC(C)CO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29106319451192286,B_g=-0.6924131406843475,E_g=-0.01556256389333633,L_g=0.13405209887773972,A_g=0.47811451004007316,K_g=0.15089749304961297,S_h=-0.24270415824044866,B_h=-1.8211645070808717,E_h=0.018809957112718333,L_h=0.3318571973693966,A_h=1.0955663797054582,K_h=-1.2041817867744946,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.307)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.171, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.307)"""),
+)
+
+entry(
+ index = 1215,
+ label = "CO + CC(C)[CH]O <=> CC(C)CO + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6478219602024045,B_g=-3.3488760901023746,E_g=0.38344896594278377,L_g=0.10968565404427294,A_g=-0.11513951534273846,K_g=-0.4217579432892632,S_h=1.832057568760334,B_h=-6.418791573063481,E_h=0.7949442670037518,L_h=0.1721118406272462,A_h=0.6724742929265166,K_h=-2.4446933270371547,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.502, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.089, MAE_h(kcal/mol): 0.86)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.502, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.089, MAE_h(kcal/mol): 0.86)"""),
+)
+
+entry(
+ index = 1216,
+ label = "CO + C[C](C)CO <=> CC(C)CO + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09780298043565394,B_g=-3.6912964785081814,E_g=0.16965613695118983,L_g=0.37101650792907753,A_g=-0.4573986336563857,K_g=-1.237073555116181,S_h=1.0080113805806306,B_h=-8.21536972154885,E_h=0.20803841888501412,L_h=0.6494346611239937,A_h=0.27174743574652427,K_h=-3.845602634869335,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.852)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.368, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.121, MAE_h(kcal/mol): 0.852)"""),
+)
+
+entry(
+ index = 1217,
+ label = "CO + [CH2]C(C)CO <=> CC(C)CO + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4127048267521598,B_g=-2.6272070886086514,E_g=0.6154506544308673,L_g=0.23398824280513217,A_g=-0.6972072606967082,K_g=-0.3855234857646463,S_h=0.0655343010863998,B_h=-6.141165109411889,E_h=0.8139814683372395,L_h=0.5092982814966218,A_h=0.3553659785309273,K_h=-2.650583921512961,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.655)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.419, MAE_g(kcal/mol): 0.32899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.889, MAE_h(kcal/mol): 0.655)"""),
+)
+
+entry(
+ index = 1218,
+ label = "CO + CC(C)[CH]O <=> CC(C)CO + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41188381537389623,B_g=-2.202260395769882,E_g=0.19795903812508128,L_g=0.22972191582165513,A_g=-0.5096208216809397,K_g=-1.1829674391968614,S_h=1.5172656793248454,B_h=-3.9004344662033694,E_h=0.5228889519903785,L_h=0.14723959414109913,A_h=-0.7663041647280735,K_h=-2.709344878728686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.622, MAE_g(kcal/mol): 0.485, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.071, MAE_h(kcal/mol): 0.8170000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.622, MAE_g(kcal/mol): 0.485, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.071, MAE_h(kcal/mol): 0.8170000000000001)"""),
+)
+
+entry(
+ index = 1219,
+ label = "CO + C[C](C)CO <=> CC(C)CO + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15132999011494827,B_g=-1.4717215392074179,E_g=0.19686679977364127,L_g=0.19560596087130788,A_g=-1.0607980139277409,K_g=-0.7895783712101002,S_h=0.771435485842221,B_h=-3.608564921230652,E_h=0.3387404981210889,L_h=0.27544931740744505,A_h=-1.465094804511433,K_h=-2.7934838840832383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.401, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.401, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.74, MAE_h(kcal/mol): 0.586)"""),
+)
+
+entry(
+ index = 1220,
+ label = "CO + [CH2]C(C)CO <=> CC(C)CO + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.36169216441879787,B_g=-0.7911617502967514,E_g=-0.3790653516195549,L_g=0.29539549562401035,A_g=-1.2187327473624703,K_g=-0.3143007487002772,S_h=0.09823547750098922,B_h=-1.8227772080024611,E_h=0.025876519332773074,L_h=0.33219439847118337,A_h=-1.635549961464683,K_h=-1.9000329126053208,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)"""),
+)
+
+entry(
+ index = 1221,
+ label = "C + CC(C)[CH]O <=> CC(C)CO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3478962410804752,B_g=-1.1299535616289818,E_g=0.010863739844523993,L_g=0.023508781161530667,A_g=0.5829767222370473,K_g=0.2879624104672308,S_h=0.7160245482681611,B_h=-1.5885910428114973,E_h=0.1395499429286122,L_h=0.06176644529686854,A_h=0.6845695498384361,K_h=-0.9227654759571693,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.191, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.218)"""),
+)
+
+entry(
+ index = 1222,
+ label = "C + C[C](C)CO <=> CC(C)CO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2520504931269319,B_g=-1.2478713208320944,E_g=-0.09835276484074118,L_g=0.09741446612272561,A_g=0.21210682348265975,K_g=0.033148334397393724,S_h=0.8973874278183419,B_h=-2.9191206163337764,E_h=-0.0631812238326264,L_h=0.27659286897002655,A_h=0.4003456733257985,K_h=-1.742149492381733,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.397)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46299999999999997, MAE_h(kcal/mol): 0.397)"""),
+)
+
+entry(
+ index = 1223,
+ label = "C + [CH2]C(C)CO <=> CC(C)CO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3454845201568258,B_g=1.5710272636836435,E_g=-0.05487581408644171,L_g=-0.024820933275005563,A_g=0.005571148638217433,K_g=0.9251038922934737,S_h=-0.9044539900383967,B_h=3.030946764328522,E_h=0.20925527503494057,L_h=0.05037491242346079,A_h=-0.08253363489169747,K_h=0.1655730714360752,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.423)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18100000000000002, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.423)"""),
+)
+
+entry(
+ index = 1224,
+ label = "C=O + CC(C)[CH]O <=> CC(C)CO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4672727615717527,B_g=-3.31130748908808,E_g=-0.21383681174400093,L_g=0.49830259339487687,A_g=0.7681587707879011,K_g=-1.4897104849418727,S_h=0.025737240616817644,B_h=-5.743121200128724,E_h=-0.16278749711696647,L_h=0.631548341811822,A_h=1.7894676035129087,K_h=-3.4111483370519236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.628)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.797, MAE_h(kcal/mol): 0.628)"""),
+)
+
+entry(
+ index = 1225,
+ label = "C=O + C[C](C)CO <=> CC(C)CO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47112858286609793,B_g=-1.7476546668913397,E_g=-0.29523422553185147,L_g=0.3638399888280053,A_g=0.576137404237762,K_g=-0.9108681414310813,S_h=0.004669502213874349,B_h=-3.7396628452383895,E_h=-0.38219545749918493,L_h=0.5294717039339565,A_h=1.6859688566405506,K_h=-2.8365869814420783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.345)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.345)"""),
+)
+
+entry(
+ index = 1226,
+ label = "C=O + [CH2]C(C)CO <=> CC(C)CO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8692018139842025,B_g=-0.8154915428365458,E_g=-0.27920984273824184,L_g=0.3726731916030738,A_g=0.5977842488807306,K_g=-0.5763939702934694,S_h=-0.9868336852966698,B_h=-1.7392173088879341,E_h=-0.26230580489649263,L_h=0.5390379525824746,A_h=1.8146770511008423,K_h=-2.0582462034719615,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.217)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.309, MAE_h(kcal/mol): 0.217)"""),
+)
+
+entry(
+ index = 1227,
+ label = "[H][H] + CC(C)[CH]O <=> CC(C)CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8892139663293782,B_g=-1.6952272260222199,E_g=-0.08409502260214526,L_g=0.06565891888488626,A_g=0.26983418601682063,K_g=0.9725319603056668,S_h=1.5219498424561888,B_h=-2.1997387179652153,E_h=0.38803783311057866,L_h=-0.020364014364431617,A_h=0.17371721109010096,K_h=-0.120461428383983,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5589999999999999, MAE_h(kcal/mol): 0.41)"""),
+)
+
+entry(
+ index = 1228,
+ label = "[H][H] + C[C](C)CO <=> CC(C)CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5002378345007841,B_g=0.1732040789786862,E_g=-0.31701301843204094,L_g=0.003027479457347105,A_g=-0.363422152680139,K_g=1.0915053055665471,S_h=1.0026234934107756,B_h=0.3703567666429729,E_h=-0.08692457967366093,L_h=-0.06803398751486316,A_h=-1.094855325208212,K_h=0.08646276077338766,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.239)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.079, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.301, MAE_h(kcal/mol): 0.239)"""),
+)
+
+entry(
+ index = 1229,
+ label = "[H][H] + [CH2]C(C)CO <=> CC(C)CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34003065885836037,B_g=1.7515178186444194,E_g=-0.08542916609182363,L_g=0.0010849078927055,A_g=-0.24330525585667737,K_g=1.6747679156942399,S_h=-0.8281512450710213,B_h=3.2420053322121487,E_h=0.18298291093050467,L_h=0.01210991782938842,A_h=-0.4652788767959696,K_h=1.0488493661905114,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.39799999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.198, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.39799999999999996)"""),
+)
+
+entry(
+ index = 1230,
+ label = "O + CC(C)[CH]O <=> CC(C)CO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06356240768682021,B_g=-2.666923514032154,E_g=0.14700501946159525,L_g=0.2662495916956518,A_g=0.609850183957712,K_g=-0.4449441842664759,S_h=0.9571160055870206,B_h=-6.31540278307214,E_h=0.5046214488240129,L_h=0.3370984753645617,A_h=1.1442113038675776,K_h=-2.39473625076156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.823, MAE_h(kcal/mol): 0.65)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.823, MAE_h(kcal/mol): 0.65)"""),
+)
+
+entry(
+ index = 1231,
+ label = "O + C[C](C)CO <=> CC(C)CO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003958447716628176,B_g=-3.9853211783488405,E_g=-0.272319211527815,L_g=0.42623685357604063,A_g=-0.9138369772185523,K_g=-1.0776800603932863,S_h=1.3904707345942573,B_h=-8.98205507013112,E_h=-0.23158385234021728,L_h=0.5447117276429749,A_h=-0.6923471665557369,K_h=-3.453049239178306,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.34299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.145, MAE_h(kcal/mol): 0.8859999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.34299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.145, MAE_h(kcal/mol): 0.8859999999999999)"""),
+)
+
+entry(
+ index = 1232,
+ label = "O + [CH2]C(C)CO <=> CC(C)CO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30127452352907663,B_g=-1.6679212672362198,E_g=1.318331690188076,L_g=-0.03220270522064366,A_g=-1.7832953572584624,K_g=0.9553273736558032,S_h=0.340602434639651,B_h=-5.063616997275824,E_h=1.606858545977863,L_h=0.10016338814816185,A_h=-1.65634647289445,K_h=-0.9252211796332256,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.544, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.904, MAE_h(kcal/mol): 0.695)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.544, MAE_g(kcal/mol): 0.413, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.904, MAE_h(kcal/mol): 0.695)"""),
+)
+
+entry(
+ index = 1233,
+ label = "[O]O + CC(C)[CH]O <=> CC(C)CO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42693324715581776,B_g=-7.678904759982184,E_g=0.2877864794576029,L_g=0.7763175713593957,A_g=0.9877939753908889,K_g=-2.8069279454023053,S_h=0.6538915800345677,B_h=-12.850352805242453,E_h=0.40048495204175394,L_h=0.9680383891014205,A_h=2.473091524174594,K_h=-5.63504824700604,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8959999999999999, MAE_g(kcal/mol): 0.7070000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.841, MAE_h(kcal/mol): 1.483)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8959999999999999, MAE_g(kcal/mol): 0.7070000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.841, MAE_h(kcal/mol): 1.483)"""),
+)
+
+entry(
+ index = 1234,
+ label = "[O]O + C[C](C)CO <=> CC(C)CO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5651490465947516,B_g=-3.906438111906922,E_g=0.12421462325604525,L_g=0.4851957331775969,A_g=-0.012733006821820632,K_g=-1.7586503549930845,S_h=-0.12709549353870245,B_h=-6.609859979978135,E_h=0.24443414650178988,L_h=0.5985832688827907,A_h=0.44492952334900704,K_h=-3.88434410928115,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.376, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.968, MAE_h(kcal/mol): 0.747)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.376, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.968, MAE_h(kcal/mol): 0.747)"""),
+)
+
+entry(
+ index = 1235,
+ label = "[O]O + [CH2]C(C)CO <=> CC(C)CO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9922948770538698,B_g=-5.6706596155382245,E_g=0.3061859308811894,L_g=0.6871205494780409,A_g=1.0843654387591473,K_g=-2.1224023783162758,S_h=-0.5453934603052832,B_h=-10.105565158532478,E_h=0.16212042537212729,L_h=1.013743799311007,A_h=2.8841323367940235,K_h=-4.698398882205734,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.662, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.406, MAE_h(kcal/mol): 1.075)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.662, MAE_g(kcal/mol): 0.518, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.406, MAE_h(kcal/mol): 1.075)"""),
+)
+
+entry(
+ index = 1236,
+ label = "[OH] + CC(C)[CH]O <=> CC(C)CO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8648475214959115,B_g=-4.327565635745019,E_g=0.2341715042734946,L_g=0.21447456165390216,A_g=0.9112713166614784,K_g=-0.3821001615356364,S_h=2.023448515859306,B_h=-7.696182651219393,E_h=0.47968322820925546,L_h=0.2801628023737264,A_h=2.031094184319386,K_h=-2.3673496569294805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.562, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.903)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.562, MAE_g(kcal/mol): 0.426, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.19, MAE_h(kcal/mol): 0.903)"""),
+)
+
+entry(
+ index = 1237,
+ label = "[OH] + C[C](C)CO <=> CC(C)CO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04942195278797623,B_g=-4.61922992787317,E_g=0.13286456456275128,L_g=0.43423438405537634,A_g=0.5579212142825379,K_g=-1.2686385104269235,S_h=1.1708501909087385,B_h=-9.73951870162539,E_h=-0.046936927276981864,L_h=0.7192059673589327,A_h=1.8231364004804516,K_h=-3.930078841325674,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.531, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2819999999999998, MAE_h(kcal/mol): 0.99)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.531, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2819999999999998, MAE_h(kcal/mol): 0.99)"""),
+)
+
+entry(
+ index = 1238,
+ label = "[OH] + [CH2]C(C)CO <=> CC(C)CO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5424172940590776,B_g=-3.6495421855564882,E_g=0.1766347336664306,L_g=0.45388001346382734,A_g=0.6587809960104769,K_g=-0.8034475991357677,S_h=0.04514829534576469,B_h=-7.700470969579074,E_h=0.06638463429960141,L_h=0.759391542141443,A_h=2.051003710242279,K_h=-3.107484083975401,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.428, MAE_g(kcal/mol): 0.324, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.048, MAE_h(kcal/mol): 0.7829999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.428, MAE_g(kcal/mol): 0.324, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.048, MAE_h(kcal/mol): 0.7829999999999999)"""),
+)
+
+entry(
+ index = 1239,
+ label = "CC(C)COO + C=C[C]=O <=> CC(C)CO[O] + C=CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05782265849770935,B_g=-3.146599411782675,E_g=-0.0013854567008198613,L_g=0.2968982396645822,A_g=0.8370724133509038,K_g=-0.794372491222461,S_h=0.6482397963502708,B_h=-6.017874123956392,E_h=0.1343013344747126,L_h=0.49107476108266324,A_h=1.6394424350527004,K_h=-2.6886290023449986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7609999999999999, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.26899999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7609999999999999, MAE_h(kcal/mol): 0.591)"""),
+)
+
+entry(
+ index = 1240,
+ label = "CC(C)COO + [CH]=C <=> CC(C)CO[O] + C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.22876162572743605,B_g=-3.1712737358829903,E_g=0.03612450064359936,L_g=0.37106049068148445,A_g=0.8085789202499154,K_g=-0.5648631587041062,S_h=0.37380208224818623,B_h=-6.044256444941845,E_h=0.08656538719567063,L_h=0.5612125902543269,A_h=1.7164635649760565,K_h=-2.4397599283088383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.595)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.595)"""),
+)
+
+entry(
+ index = 1241,
+ label = "CC(C)COO + [CH]=O <=> CC(C)CO[O] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03871948303561116,B_g=-3.0024386103100644,E_g=-0.022819718040487987,L_g=0.3134284241108721,A_g=0.9434886827995912,K_g=-0.2671145858263224,S_h=0.7356628472178776,B_h=-5.905080355408691,E_h=-0.003093453585957575,L_h=0.507854181125926,A_h=1.7908677211311972,K_h=-1.986854865856699,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.598)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.778, MAE_h(kcal/mol): 0.598)"""),
+)
+
+entry(
+ index = 1242,
+ label = "CC(C)COO + C[C]=O <=> CC(C)CO[O] + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10714931532213712,B_g=-3.1349146605598874,E_g=-0.18824618030187323,L_g=0.3756420273905449,A_g=0.9830584990484041,K_g=-0.9791367036254482,S_h=0.553259042527398,B_h=-5.977453974494377,E_h=-0.11925190269279104,L_h=0.5517782898630297,A_h=1.820783323226678,K_h=-2.764711833550339,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.78, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.78, MAE_h(kcal/mol): 0.6)"""),
+)
+
+entry(
+ index = 1243,
+ label = "CC(C)COO + CC[C]=O <=> CC(C)CO[O] + CCC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06624535558364598,B_g=-3.1599555075969277,E_g=-0.008679263141644,L_g=0.3194613916493628,A_g=1.0416215338782975,K_g=-0.8450259610778326,S_h=0.5937598270354919,B_h=-6.072464050152187,E_h=0.05210490068480198,L_h=0.4868157645579207,A_h=2.004777837462543,K_h=-2.547085174640603,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.602)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.602)"""),
+)
+
+entry(
+ index = 1244,
+ label = "CC(C)COO + [O]O <=> CC(C)CO[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40244951498259907,B_g=-3.848674097079089,E_g=-0.002836887530250193,L_g=0.4823881674822848,A_g=0.7850774695471191,K_g=-1.4115677948321386,S_h=0.23917820758915578,B_h=-6.821878837955981,E_h=0.050448217010805756,L_h=0.6223559465587633,A_h=1.8238401245189628,K_h=-3.3755223076022705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.733)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.44, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.733)"""),
+)
+
+entry(
+ index = 1245,
+ label = "CC(C)COO + [O][O] <=> CC(C)CO[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05399615903830212,B_g=-2.753584197191373,E_g=-0.11813767296514756,L_g=0.3529176053136054,A_g=0.4530590020855637,K_g=-0.2676057265615337,S_h=0.5272652358548731,B_h=-5.163311236064978,E_h=0.08604492462552135,L_h=0.6268348568455406,A_h=0.9777512469246284,K_h=-2.2900279781980104,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.602)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.602)"""),
+)
+
+entry(
+ index = 1246,
+ label = "CC(C)OO + [CH2]C(=C)C <=> CC(C)O[O] + C=C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5738136488189266,B_g=-2.523605715314011,E_g=1.1020391747680187,L_g=0.07953547726928835,A_g=-0.21772928533201868,K_g=-0.459927641919787,S_h=-0.052852607475720646,B_h=-5.314003476270027,E_h=1.1169639887514538,L_h=0.3103789532773215,A_h=0.6924864452716925,K_h=-2.5306869384515345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.644, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9890000000000001, MAE_h(kcal/mol): 0.757)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.644, MAE_g(kcal/mol): 0.498, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9890000000000001, MAE_h(kcal/mol): 0.757)"""),
+)
+
+entry(
+ index = 1247,
+ label = "CC(C)OO + [CH]=O <=> CC(C)O[O] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2087714647584638,B_g=-2.735221398061459,E_g=-0.11656162433723077,L_g=0.38807448540425116,A_g=0.666177428873584,K_g=-0.5412004379091511,S_h=0.33580831462729027,B_h=-5.447989601019154,E_h=-0.04133645680382645,L_h=0.5747006343258007,A_h=1.6023576443148821,K_h=-2.3103260184338312,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.552)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.223, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.552)"""),
+)
+
+entry(
+ index = 1248,
+ label = "CC(C)OO + C[C]=O <=> CC(C)O[O] + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27096307666193314,B_g=-2.7608999950084008,E_g=-0.13251270254349545,L_g=0.39057417183271453,A_g=0.7454050268760236,K_g=-0.8238629267113409,S_h=0.3072415169389569,B_h=-5.531417551876461,E_h=-0.0883173668332153,L_h=0.5475119628795527,A_h=1.7801139381676905,K_h=-2.4815655344716725,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.75, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.22399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.75, MAE_h(kcal/mol): 0.569)"""),
+)
+
+entry(
+ index = 1249,
+ label = "CC(C)OO + CC[C]=O <=> CC(C)O[O] + CCC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34148208968779065,B_g=-2.9445939604361517,E_g=-0.19933716436716664,L_g=0.41640670841308064,A_g=0.7935588103029317,K_g=-1.1763553654183454,S_h=0.22211289965524764,B_h=-5.728504265412138,E_h=-0.12646507408753574,L_h=0.5884012617005749,A_h=1.7544573325969526,K_h=-2.941925673456795,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.563)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.563)"""),
+)
+
+entry(
+ index = 1250,
+ label = "CC(C)OO + C[CH]C <=> CC(C)O[O] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21767064166214267,B_g=-2.8064441351258282,E_g=0.09628557547761313,L_g=0.2997204662773634,A_g=0.5658161183395908,K_g=-0.7806572029302178,S_h=0.31472591530687793,B_h=-5.578141895850142,E_h=0.15878506664793132,L_h=0.4993361880764409,A_h=1.4794038599611703,K_h=-2.6690053643127514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5710000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.743, MAE_h(kcal/mol): 0.5710000000000001)"""),
+)
+
+entry(
+ index = 1251,
+ label = "CC(C)OO + [CH2]CC <=> CC(C)O[O] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.27448169685449153,B_g=-2.75232335828904,E_g=0.08459349379609102,L_g=0.317929325773853,A_g=0.46213410999887056,K_g=-0.8602000106582406,S_h=0.24512320962283257,B_h=-5.4748923845747575,E_h=0.16868118593950177,L_h=0.48429408675325386,A_h=1.427812091387783,K_h=-2.729862832726542,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.5670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.737, MAE_h(kcal/mol): 0.5670000000000001)"""),
+)
+
+entry(
+ index = 1252,
+ label = "CC(C)OO + C[CH2] <=> CC(C)O[O] + CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2800894977863814,B_g=-2.7500435856226115,E_g=0.0746533917521136,L_g=0.30976319474362374,A_g=0.489256807316508,K_g=-0.6162789962678655,S_h=0.2611549228751766,B_h=-5.545477371729226,E_h=0.11626107552911642,L_h=0.5109769565468215,A_h=1.4169556820019935,K_h=-2.584910341710606,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.5770000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35600000000000004, MAE_g(kcal/mol): 0.266, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.755, MAE_h(kcal/mol): 0.5770000000000001)"""),
+)
+
+entry(
+ index = 1253,
+ label = "CC(C)OO + [O][O] <=> CC(C)O[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2133016882563827,B_g=-2.52507180706091,E_g=-0.20409463208585496,L_g=0.42025519924869137,A_g=0.21757534569859424,K_g=-0.47172235002359214,S_h=0.15524445507916948,B_h=-4.81816391700994,E_h=0.00844468846214011,L_h=0.6871132190193063,A_h=0.8146778619170166,K_h=-2.5423057155457114,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.5820000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.213, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.5820000000000001)"""),
+)
+
+entry(
+ index = 1254,
+ label = "CC(CCO)OO + [O]O <=> CC(CCO)O[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08059106332705587,B_g=-4.415047330282502,E_g=0.4086510830719832,L_g=0.4198153717246215,A_g=-0.6775543008295228,K_g=-1.2565652448912075,S_h=0.3455724856616398,B_h=-7.433180452743124,E_h=0.7553891116724079,L_h=0.549183307471018,A_h=-0.8189955021116352,K_h=-3.324876168205633,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.143, MAE_h(kcal/mol): 0.8540000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.529, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.143, MAE_h(kcal/mol): 0.8540000000000001)"""),
+)
+
+entry(
+ index = 1255,
+ label = "CC(CCO)OO + [O][O] <=> CC(CCO)O[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2921114501109559,B_g=-3.224316935285808,E_g=-0.2109706023788128,L_g=0.359155825696662,A_g=0.2932036884623959,K_g=-0.725927998018466,S_h=0.7827537141282838,B_h=-5.714825629413567,E_h=-0.009866797456632452,L_h=0.6209118461880674,A_h=0.4733936946150573,K_h=-2.522462163751429,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.84, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.84, MAE_h(kcal/mol): 0.652)"""),
+)
+
+entry(
+ index = 1256,
+ label = "CC(CO)COO + [O]O <=> CC(CO)CO[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09059713949964375,B_g=-1.1030874303670517,E_g=-0.49749624293408223,L_g=0.29829102682413655,A_g=0.7387929530975076,K_g=-1.3591037016693461,S_h=-0.2925219558000877,B_h=-0.8664968747111732,E_h=-0.26212254342813024,L_h=0.2833002387120909,A_h=1.278138784946831,K_h=-1.9945225256929826,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.303, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.303, MAE_h(kcal/mol): 0.22699999999999998)"""),
+)
+
+entry(
+ index = 1257,
+ label = "CC(CO)COO + [O][O] <=> CC(CO)CO[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8156161606350322,B_g=-1.6433422390994528,E_g=-0.6249289375745716,L_g=0.53823160212168,A_g=0.8958846837777702,K_g=-1.3130684208167074,S_h=-0.7187954616698008,B_h=-3.5460287777666615,E_h=-0.6340846805339578,L_h=0.8654559495708746,A_h=1.9533180171463769,K_h=-2.757645271330284,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.414)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.147, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.605, MAE_h(kcal/mol): 0.414)"""),
+)
+
+entry(
+ index = 1258,
+ label = "CC(O)C(C)OO + [O]O <=> CC(O)C(C)O[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8305776269121397,B_g=-3.996441484249072,E_g=0.04935597865936576,L_g=0.5776987919482098,A_g=0.6010902857699885,K_g=-1.5283420024726697,S_h=-0.40343179645302163,B_h=-7.811285514268459,E_h=0.019931517299096313,L_h=0.8470051849361466,A_h=2.1631963811737496,K_h=-3.871061318054242,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.022, MAE_h(kcal/mol): 0.772)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.312, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.022, MAE_h(kcal/mol): 0.772)"""),
+)
+
+entry(
+ index = 1259,
+ label = "CC(O)C(C)OO + [O][O] <=> CC(O)C(C)O[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38001831125503943,B_g=-3.2010647201799847,E_g=-0.2638965144418784,L_g=0.517420429774444,A_g=0.19603845793664318,K_g=-0.8052875442781263,S_h=-0.1493141139629617,B_h=-6.305272089101066,E_h=-0.17064574888034686,L_h=0.9093067537206335,A_h=0.911366612625027,K_h=-3.145756409028208,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9129999999999999, MAE_h(kcal/mol): 0.654)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.373, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9129999999999999, MAE_h(kcal/mol): 0.654)"""),
+)
+
+entry(
+ index = 1260,
+ label = "CC(O)CCOO + [O][O] <=> CC(O)CCO[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22709761159470537,B_g=-2.9738864735392,E_g=-0.2735067458428035,L_g=0.3556005532104311,A_g=0.3153709956755137,K_g=-0.4596857367815486,S_h=0.7554550858010184,B_h=-5.453201557179382,E_h=-0.0842049794831627,L_h=0.5916486549199569,A_h=0.7458668457762968,K_h=-2.13712926991388,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.773, MAE_h(kcal/mol): 0.595)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.344, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.773, MAE_h(kcal/mol): 0.595)"""),
+)
+
+entry(
+ index = 1261,
+ label = "CC(=O)OO + C[CH2] <=> CC + CC(=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20694618053357414,B_g=-0.2413406929158323,E_g=0.3521552376052177,L_g=-0.15879239710666582,A_g=0.3287417524072355,K_g=0.8463967568611833,S_h=0.5473506927873938,B_h=-0.8659910730584929,E_h=0.3479328933741476,L_h=-0.13882422751389703,A_h=0.6614199611548957,K_h=-0.1421522557793585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22899999999999998, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.223)"""),
+)
+
+entry(
+ index = 1262,
+ label = "CCOO + C[CH2] <=> CC + CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18057852046558978,B_g=-2.7099899590973218,E_g=0.19754120197721498,L_g=0.26757640472659566,A_g=0.4826154117030541,K_g=-0.4105936546366248,S_h=0.4352239959845335,B_h=-5.539378430062125,E_h=0.2273908299440852,L_h=0.4385740156261984,A_h=1.4382286732495029,K_h=-2.267589444011716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.593)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.742, MAE_h(kcal/mol): 0.593)"""),
+)
+
+entry(
+ index = 1263,
+ label = "COO + C[CH2] <=> CC + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15138863378482423,B_g=-2.7682964278715083,E_g=0.3158474754932559,L_g=0.22089604350532122,A_g=0.3827965551154136,K_g=-0.2940540216755975,S_h=0.47922140930898216,B_h=-5.647114182083022,E_h=0.34037519041888165,L_h=0.40560894269716713,A_h=1.353107386424528,K_h=-2.2784531838562403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35700000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.775, MAE_h(kcal/mol): 0.609)"""),
+)
+
+entry(
+ index = 1264,
+ label = "CO + C[CH2] <=> CC + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04784590416005946,B_g=-2.28435420313751,E_g=0.041908232585117194,L_g=0.22127722735951505,A_g=0.14246013504620736,K_g=-0.14040760660054832,S_h=0.6940698243583436,B_h=-4.823199942160539,E_h=0.19753387151848048,L_h=0.36779110608589904,A_h=0.6036119635746553,K_h=-1.9384518468328178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.479)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.479)"""),
+)
+
+entry(
+ index = 1265,
+ label = "C + C[CH2] <=> CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08984210224999059,B_g=-0.07809870735732702,E_g=-0.17655409862035115,L_g=0.11019878615568772,A_g=0.18042458083216537,K_g=0.4163627256606736,S_h=-0.04936330911810025,B_h=0.04351360304797195,E_h=0.01913982775577068,L_h=0.17540321659903518,A_h=0.2298758554550796,K_h=-0.7609602603106252,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.032, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.273, MAE_h(kcal/mol): 0.16399999999999998)"""),
+)
+
+entry(
+ index = 1266,
+ label = "[H][H] + C[CH2] <=> CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04670235259747798,B_g=-0.004537553956653409,E_g=-0.06152454015863014,L_g=0.09127887216195195,A_g=0.10251646540193526,K_g=1.2714973893333772,S_h=0.05131321114147636,B_h=0.07091485779752031,E_h=0.15887303215274529,L_h=0.11279376854769953,A_h=0.17928102926958386,K_h=0.21902677652802457,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.11)"""),
+)
+
+entry(
+ index = 1267,
+ label = "O + C[CH2] <=> CC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2374262279516111,B_g=-1.908536244737337,E_g=0.06369435594404114,L_g=0.20498894805146353,A_g=-0.5364796224841353,K_g=0.22883493031478105,S_h=0.2556424179068352,B_h=-4.478433806959694,E_h=0.25603826267849805,L_h=0.2589997680072346,A_h=-0.31290063108198835,K_h=-1.3642350227834938,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6679999999999999, MAE_h(kcal/mol): 0.546)"""),
+)
+
+entry(
+ index = 1268,
+ label = "[O]O + C[CH2] <=> CC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.579326153787268,B_g=-4.9933105675532685,E_g=0.3345548061836913,L_g=0.5421240757096977,A_g=0.792972373604172,K_g=-1.5246254598942799,S_h=-0.0993716986048362,B_h=-8.282494732180636,E_h=0.4015845208519285,L_h=0.7210532429600257,A_h=2.0805894416947073,K_h=-3.732163785953,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.179, MAE_h(kcal/mol): 0.94)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.179, MAE_h(kcal/mol): 0.94)"""),
+)
+
+entry(
+ index = 1269,
+ label = "[OH] + C[CH2] <=> CC + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.018590043350683434,B_g=-3.037727438657931,E_g=0.29913402957860363,L_g=0.23910490300181084,A_g=0.7127551636725756,K_g=0.016185652885768544,S_h=0.6845475584622326,B_h=-6.164358680847837,E_h=0.30464653454694507,L_h=0.40471462673155856,A_h=1.7632392221608795,K_h=-1.9220975933961557,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.375, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.831, MAE_h(kcal/mol): 0.652)"""),
+)
+
+entry(
+ index = 1270,
+ label = "COO + [CH2]C(O)=CC <=> CC=C(C)O + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6660821329100355,B_g=-4.197882490273039,E_g=2.5735334697546675,L_g=-0.09509071070389018,A_g=-1.2479299645019706,K_g=-0.46542548597065947,S_h=0.3553659785309273,B_h=-8.648181996609734,E_h=2.6281820396203397,L_h=0.11384935460546704,A_h=0.08729110261038577,K_h=-3.0496467645602228,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.183, MAE_g(kcal/mol): 0.8320000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7380000000000002, MAE_h(kcal/mol): 1.3430000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.183, MAE_g(kcal/mol): 0.8320000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7380000000000002, MAE_h(kcal/mol): 1.3430000000000002)"""),
+)
+
+entry(
+ index = 1271,
+ label = "C + [CH2]C(O)=CC <=> CC=C(C)O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1675229734594513,B_g=-1.4838827702479478,E_g=-0.06147322694748868,L_g=0.15247354167752974,A_g=0.28281642843561416,K_g=-0.16134339674627066,S_h=0.6975371313397606,B_h=-2.5766269233406245,E_h=0.23447938354034345,L_h=0.18870799920214654,A_h=0.5994262716372578,K_h=-1.6184186794021644,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.375)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19899999999999998, MAE_g(kcal/mol): 0.16, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.473, MAE_h(kcal/mol): 0.375)"""),
+)
+
+entry(
+ index = 1272,
+ label = "[H][H] + [CH2]C(O)=CC <=> CC=C(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07573096918608459,B_g=-0.10545597935446839,E_g=-0.13314312199466213,L_g=0.09299419950582415,A_g=0.06771144733054531,K_g=1.0558866065756278,S_h=0.22020698038427852,B_h=0.022467856021232146,E_h=0.13038686951049142,L_h=0.08026852314273801,A_h=0.055176362894556075,K_h=0.05330709591725944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.121)"""),
+)
+
+entry(
+ index = 1273,
+ label = "[O]O + [CH2]C(O)=CC <=> CC=C(C)O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5754556715754537,B_g=-4.293061166481743,E_g=0.22017032809060605,L_g=0.5066226640585305,A_g=0.6481005176343154,K_g=-1.6537954732548448,S_h=-0.13809851209918186,B_h=-7.330627335047516,E_h=0.30486644830898,L_h=0.6717412470530669,A_h=1.8270948481970795,K_h=-3.90821208292067,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.494, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.038, MAE_h(kcal/mol): 0.8290000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.494, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.038, MAE_h(kcal/mol): 0.8290000000000001)"""),
+)
+
+entry(
+ index = 1274,
+ label = "CC(C)OO + [CH2]C=CC <=> CC=CC + CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.40402556361051584,B_g=-2.5049863501283895,E_g=1.9927192328442962,L_g=-0.2615067848944325,A_g=-0.8749269022558445,K_g=0.6540675110441957,S_h=0.13090733208064068,B_h=-5.353104143159831,E_h=1.9437664294153278,L_h=-0.0062382203830566255,A_h=0.15667389453239633,K_h=-1.3396266728117887,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9440000000000001, MAE_g(kcal/mol): 0.679, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.9079999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9440000000000001, MAE_g(kcal/mol): 0.679, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.9079999999999999)"""),
+)
+
+entry(
+ index = 1275,
+ label = "CCOO + [CH2]C=CC <=> CC=CC + CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23343845840004493,B_g=-2.6606779631903628,E_g=0.7487697074351575,L_g=0.10669482688059835,A_g=0.6143217637857549,K_g=-0.6141385023173924,S_h=0.43755508186210335,B_h=-5.629418454697946,E_h=0.6563985969217655,L_h=0.3055628418887572,A_h=1.6662059398923477,K_h=-2.583510224092317,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7190000000000001)"""),
+)
+
+entry(
+ index = 1276,
+ label = "COO + [CH2]C=CC <=> CC=CC + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21028886971650457,B_g=-2.895135355354503,E_g=0.1849034911189428,L_g=0.2567493171757442,A_g=0.9276622223918131,K_g=-0.7229811536071984,S_h=0.4982292888075319,B_h=-5.9213099910468685,E_h=0.08513594774244378,L_h=0.4539973008035793,A_h=1.9910039055004243,K_h=-2.769637901819921,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.66)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.397, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.83, MAE_h(kcal/mol): 0.66)"""),
+)
+
+entry(
+ index = 1277,
+ label = "CO + [CH2]C=CC <=> CC=CC + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12500631279937088,B_g=-2.174925115148944,E_g=0.35899455560450305,L_g=0.09848471309796211,A_g=0.8371530483969832,K_g=-0.05547691170267043,S_h=0.700909142357629,B_h=-4.689851567321311,E_h=0.560032386398073,L_h=0.26761305702026816,A_h=1.5709026458851572,K_h=-1.8399964555697939,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.465)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29600000000000004, MAE_g(kcal/mol): 0.22699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.465)"""),
+)
+
+entry(
+ index = 1278,
+ label = "C + [CH2]C=CC <=> CC=CC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12073265535715938,B_g=-0.08086229030023223,E_g=-0.19817895188711615,L_g=0.11335821387025577,A_g=0.19577456142220126,K_g=0.2520431626681974,S_h=-0.06351109447567874,B_h=0.017915641147109744,E_h=0.0008796550481395945,L_h=0.17985280505087464,A_h=0.17895848908526604,K_h=-0.8838700619119303,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.171)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.171)"""),
+)
+
+entry(
+ index = 1279,
+ label = "[H][H] + [CH2]C=CC <=> CC=CC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03816236817178942,B_g=0.009500274519907622,E_g=-0.05178969095921864,L_g=0.08544382700929262,A_g=0.10765511697481739,K_g=1.2651712034455065,S_h=0.07098083192613079,B_h=0.08153669250380592,E_h=0.15656393765137888,L_h=0.11993363535509922,A_h=0.09864598319012104,K_h=0.22527232736981567,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.035, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.127)"""),
+)
+
+entry(
+ index = 1280,
+ label = "O + [CH2]C=CC <=> CC=CC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22735417765041271,B_g=-2.941676437859822,E_g=0.48663983354829277,L_g=0.09936436814610171,A_g=1.0718816675342995,K_g=0.21001031228459374,S_h=1.2417723791649933,B_h=-6.8629587287041,E_h=0.7459694721985798,L_h=0.20243794841185872,A_h=1.5732264013039925,K_h=-1.5781891218672468,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.6829999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.314, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.902, MAE_h(kcal/mol): 0.6829999999999999)"""),
+)
+
+entry(
+ index = 1281,
+ label = "OO + [CH2]C=CC <=> CC=CC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3684435169132692,B_g=-3.2387652694515014,E_g=0.28635704000437606,L_g=0.11974304342800232,A_g=0.5168486539931533,K_g=-0.23532238629481053,S_h=1.4427075835362801,B_h=-6.558612742965269,E_h=0.20885209980454325,L_h=0.20679224090014972,A_h=1.4756579955478424,K_h=-2.1389472236800353,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9590000000000001, MAE_h(kcal/mol): 0.775)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.429, MAE_g(kcal/mol): 0.344, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9590000000000001, MAE_h(kcal/mol): 0.775)"""),
+)
+
+entry(
+ index = 1282,
+ label = "[O]O + [CH2]C=CC <=> CC=CC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6685891497972335,B_g=-5.02327748285989,E_g=0.2574677021317249,L_g=0.5649144719152477,A_g=0.8883636331161765,K_g=-1.8833781103605445,S_h=-0.18426574120904157,B_h=-8.314807394282298,E_h=0.2695409676674408,L_h=0.7509028709268959,A_h=2.1080273487379277,K_h=-4.200675395050882,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.946)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.946)"""),
+)
+
+entry(
+ index = 1283,
+ label = "[OH] + [CH2]C=CC <=> CC=CC + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21423998697439825,B_g=-2.94905820980546,E_g=0.46466311826227186,L_g=0.13787126787841247,A_g=1.3120641479700814,K_g=0.11257385478566463,S_h=0.9072908775686469,B_h=-6.1013900403185115,E_h=0.4023029058079091,L_h=0.3620000436856467,A_h=2.5564681618207588,K_h=-1.785047336896007,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.875, MAE_h(kcal/mol): 0.68)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.436, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.875, MAE_h(kcal/mol): 0.68)"""),
+)
+
+entry(
+ index = 1284,
+ label = "C + CC=C[C]=O <=> CC=CC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.17304280888652726,B_g=-0.11922258085785306,E_g=0.08967350169909717,L_g=-0.03826499459407237,A_g=0.28260384513231374,K_g=1.00729299562465,S_h=0.3935356771614512,B_h=-0.2878817754211513,E_h=0.26709259445011896,L_h=0.011230262781248824,A_h=0.18809224066844882,K_h=0.144314741106035,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.166)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.129, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.166)"""),
+)
+
+entry(
+ index = 1285,
+ label = "C + [CH2]C=CC=O <=> CC=CC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5763060047886555,B_g=-0.13941799467139127,E_g=-0.37391936958793814,L_g=0.2726417517121329,A_g=0.11136432909447268,K_g=-0.328719761031032,S_h=-0.715049597256473,B_h=0.10453234155392184,E_h=-0.20512089630868444,L_h=0.4084678216036207,A_h=0.3337484557228967,K_h=-1.7452429459676901,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.253)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.095, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.253)"""),
+)
+
+entry(
+ index = 1286,
+ label = "C=C + CC=C[C]=O <=> CC=CC=O + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03322163898473869,B_g=-0.15204104461219442,E_g=-0.19134696434656537,L_g=0.08966617124036268,A_g=0.36375935378192586,K_g=0.4004922825004884,S_h=0.16953151915270337,B_h=-0.23700106134501028,E_h=-0.02966636649850783,L_h=0.08196918956914123,A_h=0.4366900877314328,K_h=-0.32014312431167097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.079, MAE_h(kcal/mol): 0.062)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.079, MAE_h(kcal/mol): 0.062)"""),
+)
+
+entry(
+ index = 1287,
+ label = "C=C + [CH2]C=CC=O <=> CC=CC=O + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.028090317870591054,B_g=-0.09160874280500428,E_g=-0.13142779465078994,L_g=0.06940478329821402,A_g=0.48540098602216286,K_g=0.2849642528448217,S_h=0.034519130180744595,B_h=-0.02940246998406595,E_h=0.04052277588429733,L_h=0.14945339267891714,A_h=0.55119185316427,K_h=-0.7832448548634949,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057999999999999996, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23600000000000002, MAE_h(kcal/mol): 0.147)"""),
+)
+
+entry(
+ index = 1288,
+ label = "[H][H] + CC=C[C]=O <=> CC=CC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.007623677083876487,B_g=0.011347550121000772,E_g=-0.08867655931120565,L_g=0.08710784114202336,A_g=0.1623110172992242,K_g=1.4135103663967803,S_h=0.14814124056544226,B_h=0.01894923582867377,E_h=0.18291693680189422,L_h=0.0948194837307138,A_h=0.189851550764728,K_h=0.5440739777330739,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.105)"""),
+)
+
+entry(
+ index = 1289,
+ label = "[H][H] + [CH2]C=CC=O <=> CC=CC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1535877714051732,B_g=-0.04585201938427637,E_g=-0.08864723747626765,L_g=0.11854084819554488,A_g=0.03554539440357412,K_g=1.0495237683940848,S_h=-0.06906025173769267,B_h=0.019850882253016854,E_h=0.12384810031932042,L_h=0.15242222846638828,A_h=0.007565033414000515,K_h=-0.05230282307063339,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.128)"""),
+)
+
+entry(
+ index = 1290,
+ label = "O + CC=C[C]=O <=> CC=CC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5061388537820538,B_g=-2.507170826831269,E_g=-0.05501509280239715,L_g=0.3720061198582346,A_g=0.11719204378839751,K_g=-0.34535257189960483,S_h=-0.16457612904818367,B_h=-5.288002339138766,E_h=0.3770348145500992,L_h=0.43716656754917504,A_h=0.5646505754008058,K_h=-1.8760549820847823,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.584)"""),
+)
+
+entry(
+ index = 1291,
+ label = "OO + CC=C[C]=O <=> CC=CC=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6091317990017313,B_g=-2.220945735084114,E_g=-0.24855386431057697,L_g=0.4093767984866984,A_g=0.31469659347194,K_g=-0.7101748421980327,S_h=-0.005145982031616629,B_h=-4.953799394974331,E_h=-0.18622297369115218,L_h=0.5192970272104752,A_h=1.328073869846222,K_h=-2.429717199842578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.674, MAE_h(kcal/mol): 0.534)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.254, MAE_g(kcal/mol): 0.196, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.674, MAE_h(kcal/mol): 0.534)"""),
+)
+
+entry(
+ index = 1292,
+ label = "[O]O + CC=C[C]=O <=> CC=CC=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9778098905945045,B_g=-5.033444829124637,E_g=0.18628161736102813,L_g=0.6672183540138825,A_g=0.8030151020704325,K_g=-1.930556942775765,S_h=-0.5116220369154573,B_h=-8.315437813733466,E_h=0.2501445738559627,L_h=0.806343130335894,A_h=2.2499743516727206,K_h=-4.038181116283295,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.987)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.212, MAE_h(kcal/mol): 0.987)"""),
+)
+
+entry(
+ index = 1293,
+ label = "[OH] + CC=C[C]=O <=> CC=CC=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.059713916851209484,B_g=-2.842026181823075,E_g=0.23580619657128735,L_g=0.2594102736963665,A_g=0.7507342703760026,K_g=-0.08081097708909077,S_h=0.6061922850491981,B_h=-5.821930961983297,E_h=0.3237057272566363,L_h=0.41167123207059575,A_h=1.9294280521306526,K_h=-1.8046416530933165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.821, MAE_h(kcal/mol): 0.644)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.821, MAE_h(kcal/mol): 0.644)"""),
+)
+
+entry(
+ index = 1294,
+ label = "CC(=O)OO + C[C]=O <=> CC=O + CC(=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08641877802098069,B_g=-0.36501286222552476,E_g=-0.27827154402022625,L_g=0.12145837077187453,A_g=0.7906999313964782,K_g=-0.01837746004738303,S_h=0.20145566694143618,B_h=-0.7936541062664801,E_h=-0.23578420519508383,L_h=0.10247248264952828,A_h=1.2128170671637317,K_h=-0.7993645336206532,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.139, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.129)"""),
+)
+
+entry(
+ index = 1295,
+ label = "C + C[C]=O <=> CC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.125878637388776,B_g=-0.10407052265364855,E_g=-0.06245550841791122,L_g=0.01769572738507485,A_g=0.2639991408641614,K_g=0.8255562626790096,S_h=0.33052305387971814,B_h=-0.22181968130586777,E_h=0.12080595994450434,L_h=0.05265468508988923,A_h=0.17730180541126978,K_h=-0.08759898187723462,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.062, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.13)"""),
+)
+
+entry(
+ index = 1296,
+ label = "[H][H] + C[C]=O <=> CC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13333371392175905,B_g=0.07780548900794716,E_g=-0.07757091432844326,L_g=0.050118346367753405,A_g=0.13932269870784278,K_g=1.5067538014995774,S_h=0.2872880082636571,B_h=0.12967581501324524,E_h=0.18555590194631302,L_h=0.06669251356645026,A_h=0.05030160783611582,K_h=0.6292539082279246,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.125)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.125)"""),
+)
+
+entry(
+ index = 1297,
+ label = "[H][H] + [CH2]C=O <=> CC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18344472983077795,B_g=-0.1278358698708866,E_g=-0.10278769237511165,L_g=0.133480323096449,A_g=0.09637354098242709,K_g=1.0261249441135716,S_h=-0.06925084366478959,B_h=-0.1271687981260474,E_h=0.08563441893638954,L_h=0.1567325382022723,A_h=0.11946448599609145,K_h=-0.041519718272188866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.155, MAE_h(kcal/mol): 0.10300000000000001)"""),
+)
+
+entry(
+ index = 1298,
+ label = "O + C[C]=O <=> CC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4542685277767557,B_g=-2.3668365248180656,E_g=-0.06668518310771578,L_g=0.36178746038234627,A_g=0.655255045359184,K_g=-0.3077839708853096,S_h=-0.09133018537309343,B_h=-5.031971406919003,E_h=0.25534919955745533,L_h=0.45890137769695755,A_h=1.1814500342388206,K_h=-1.8327173100464385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.726, MAE_h(kcal/mol): 0.5429999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.314, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.726, MAE_h(kcal/mol): 0.5429999999999999)"""),
+)
+
+entry(
+ index = 1299,
+ label = "O + [CH2]C=O <=> CC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44738522702506334,B_g=-3.060935671011348,E_g=-0.05376158435879823,L_g=0.4486020831749898,A_g=-1.0285439954959557,K_g=-0.7134222354174147,S_h=0.4138703696909447,B_h=-7.239553715730129,E_h=0.07847256075278634,L_h=0.6746514391706621,A_h=-0.717028821114787,K_h=-3.050680359241787,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.7659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.319, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.031, MAE_h(kcal/mol): 0.7659999999999999)"""),
+)
+
+entry(
+ index = 1300,
+ label = "OO + C[C]=O <=> CC=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16066166408396246,B_g=-2.488236251920065,E_g=-0.05939137666689164,L_g=0.2964657425992469,A_g=0.6265636298723642,K_g=-0.29755798095068686,S_h=0.5690121983478312,B_h=-5.307516020289997,E_h=-0.08139741378785051,L_h=0.4208489664061856,A_h=1.6005690123836651,K_h=-1.9949476922995832,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7190000000000001, MAE_h(kcal/mol): 0.565)"""),
+)
+
+entry(
+ index = 1301,
+ label = "[O]O + C[C]=O <=> CC=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3573012196368343,B_g=-4.627652624959107,E_g=0.40902493646744253,L_g=0.45193011144045125,A_g=0.6356167464094675,K_g=-1.183891076997408,S_h=0.1561241101273091,B_h=-7.831744824596439,E_h=0.49592752476489993,L_h=0.590409807393827,A_h=1.913880149154785,K_h=-3.209054920200586,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.568, MAE_g(kcal/mol): 0.44299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.161, MAE_h(kcal/mol): 0.9259999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.568, MAE_g(kcal/mol): 0.44299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.161, MAE_h(kcal/mol): 0.9259999999999999)"""),
+)
+
+entry(
+ index = 1302,
+ label = "[OH] + C[C]=O <=> CC=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07716773909804595,B_g=-2.7705248873267947,E_g=0.1892797749834373,L_g=0.2725244643723809,A_g=0.9416487376572326,K_g=0.26464422123279707,S_h=0.6335422265876051,B_h=-5.7185568329094245,E_h=0.1829389281780977,L_h=0.42560643412487387,A_h=2.112147066546715,K_h=-1.4425756352790593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.6409999999999999)"""),
+)
+
+entry(
+ index = 1303,
+ label = "CCC(C)(O)OO + [O]O <=> CCC(C)(O)O[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8312373681982445,B_g=-5.773652560757902,E_g=0.009852136539163461,L_g=0.7676383082177518,A_g=0.6490901295634725,K_g=-2.481726804563831,S_h=-0.5283354828301094,B_h=-10.035691225875256,E_h=0.016112348298423576,L_h=1.1061002489069298,A_h=2.3896195905648816,K_h=-5.272667019466199,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.639, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 1.031)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.639, MAE_g(kcal/mol): 0.493, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3630000000000002, MAE_h(kcal/mol): 1.031)"""),
+)
+
+entry(
+ index = 1304,
+ label = "CCC(C)(O)OO + [O][O] <=> CCC(C)(O)O[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6964595539057895,B_g=-2.6078180252559076,E_g=-0.37388271729426564,L_g=0.5418748401127248,A_g=0.24643536173630748,K_g=-0.8750002068431894,S_h=-0.3384985929828505,B_h=-5.8903241419761505,E_h=-0.45640902172722864,L_h=0.9413701802253217,A_h=1.4441003706958346,K_h=-3.2288838110773996,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33, MAE_g(kcal/mol): 0.235, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.87, MAE_h(kcal/mol): 0.6409999999999999)"""),
+)
+
+entry(
+ index = 1305,
+ label = "COO + [CH2]CC(C)=O <=> CCC(C)=O + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7133855831237422,B_g=-2.6941048550196673,E_g=1.154312676003714,L_g=0.18842944177023568,A_g=-0.06350376401694424,K_g=-0.9804708471151267,S_h=-0.15558165618095632,B_h=-5.437990855305302,E_h=1.1540561099480067,L_h=0.3777458690473455,A_h=0.9604367033937474,K_h=-3.082054722625432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.649, MAE_g(kcal/mol): 0.469, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7190000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.649, MAE_g(kcal/mol): 0.469, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.965, MAE_h(kcal/mol): 0.7190000000000001)"""),
+)
+
+entry(
+ index = 1306,
+ label = "CC + C[CH]C(C)=O <=> CCC(C)=O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07221967945226072,B_g=-0.12362085609855104,E_g=-0.2613455148022736,L_g=0.07828929928442392,A_g=0.42681595981606585,K_g=-0.2595275610361184,S_h=0.011252254157452315,B_h=-0.08213045966130017,E_h=-0.10866672028017793,L_h=0.11771983681728126,A_h=0.5284087874174545,K_h=-1.425554310097558,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14800000000000002, MAE_h(kcal/mol): 0.10300000000000001)"""),
+)
+
+entry(
+ index = 1307,
+ label = "CC + [CH2]C(=O)CC <=> CCC(C)=O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04822708801425328,B_g=-0.17461885751444403,E_g=-0.0319094868712638,L_g=0.007696981671221454,A_g=0.6046455582562194,K_g=0.32304598597053164,S_h=0.23884100648736895,B_h=-0.3188236417394616,E_h=0.12254327866458004,L_h=0.04474512011536738,A_h=0.9553493650320068,K_h=-0.6637583774912001,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.098, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.128)"""),
+)
+
+entry(
+ index = 1308,
+ label = "CC + [CH2]CC(C)=O <=> CCC(C)=O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1471369677188162,B_g=0.20559737612642676,E_g=-0.21690094349502054,L_g=0.08930697876237234,A_g=0.21915872478524548,K_g=0.08651407398452914,S_h=-0.11569663020656018,B_h=0.3499927522785412,E_h=-0.06914821724250664,L_h=0.1397551957731781,A_h=0.48413281666109487,K_h=-0.9485833516200664,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.067, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.12)"""),
+)
+
+entry(
+ index = 1309,
+ label = "CO + C[CH]C(C)=O <=> CCC(C)=O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6848700986465504,B_g=-2.103211237349364,E_g=-0.6963276056485687,L_g=0.5766578668079113,A_g=-1.1922258085785307,K_g=-2.019907904290544,S_h=-0.22854171196540118,B_h=-4.128734273030532,E_h=-0.4134232117081405,L_h=0.6873404632400758,A_h=-1.7924804220527866,K_h=-4.070625726642178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.324, MAE_g(kcal/mol): 0.262, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7290000000000001, MAE_h(kcal/mol): 0.6)"""),
+)
+
+entry(
+ index = 1310,
+ label = "CO + [CH2]C(=O)CC <=> CCC(C)=O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.414581424188191,B_g=-2.0764917152621236,E_g=-0.2574090584618489,L_g=0.4008588054372133,A_g=-1.060255559981388,K_g=-1.1240891946413845,S_h=0.10707601073479216,B_h=-4.225789546675268,E_h=0.07570164735114662,L_h=0.5418015355253799,A_h=-1.5021282820381097,K_h=-3.0730455888407353,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.722, MAE_h(kcal/mol): 0.588)"""),
+)
+
+entry(
+ index = 1311,
+ label = "CO + [CH2]CC(C)=O <=> CCC(C)=O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34648146254471734,B_g=-2.0327875202870547,E_g=-0.23041830940143232,L_g=0.385178954204125,A_g=-0.07387636312625695,K_g=-1.08585352188225,S_h=0.1597306958246814,B_h=-4.294585901898519,E_h=-0.09910047163165983,L_h=0.5398589639607382,A_h=0.46442854358276797,K_h=-2.969334258665078,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.447)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.231, MAE_g(kcal/mol): 0.17600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.591, MAE_h(kcal/mol): 0.447)"""),
+)
+
+entry(
+ index = 1312,
+ label = "C + C[CH]C(C)=O <=> CCC(C)=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2066309708079908,B_g=-0.03605119605625439,E_g=-0.26929173207046786,L_g=0.13337769667416605,A_g=-0.1727495905371474,K_g=-0.15849917875728595,S_h=-0.1850720916698362,B_h=0.11895868434341118,E_h=-0.08694657104986443,L_h=0.19823759555699216,A_h=-0.40730227866483587,K_h=-1.4476703040995345,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.316, MAE_h(kcal/mol): 0.19899999999999998)"""),
+)
+
+entry(
+ index = 1313,
+ label = "C + [CH2]C(=O)CC <=> CCC(C)=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.021133712531553762,B_g=-0.08339862902236808,E_g=-0.0012828302785369088,L_g=0.02331818923443376,A_g=0.4104543759206694,K_g=0.5600470473155419,S_h=0.09599968758696775,B_h=-0.07614147487521641,E_h=0.18044657220836885,L_h=0.11997028764877171,A_h=0.5830573572831268,K_h=-0.6144317206667723,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.321, MAE_h(kcal/mol): 0.207)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.321, MAE_h(kcal/mol): 0.207)"""),
+)
+
+entry(
+ index = 1314,
+ label = "C + [CH2]CC(C)=O <=> CCC(C)=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.001590709545385767,B_g=0.09721654373689421,E_g=-0.05634190583334103,L_g=0.03731203495858781,A_g=0.19069455351919512,K_g=0.46708216964465576,S_h=0.06073285061530451,B_h=0.18535797956048156,E_h=0.09909314117292534,L_h=0.10575652816258277,A_h=0.35081376365680483,K_h=-0.6372441082485258,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.152)"""),
+)
+
+entry(
+ index = 1315,
+ label = "C=C + C[CH]C(C)=O <=> CCC(C)=O + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37792913051570787,B_g=-0.05587275647433326,E_g=-0.5225957336409988,L_g=0.2334457888587794,A_g=0.047765269113979984,K_g=-0.7167209418479381,S_h=-0.3826646068581926,B_h=0.18842944177023568,E_h=-0.3806194088712681,L_h=0.2688592350051326,A_h=-0.09590439162341931,K_h=-1.9326094712214237,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.159)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10800000000000001, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.159)"""),
+)
+
+entry(
+ index = 1316,
+ label = "C=C + [CH2]C(=O)CC <=> CCC(C)=O + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13050415685024336,B_g=-0.09126421124448295,E_g=-0.24050502062009968,L_g=0.11506621075539347,A_g=0.5758661772645857,K_g=0.030531360629178432,S_h=-0.08601560279058337,B_h=0.011846021314946541,E_h=-0.0991591153015358,L_h=0.19238788948686386,A_h=0.7744629652995682,K_h=-1.1014893903629315,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.076, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.128)"""),
+)
+
+entry(
+ index = 1317,
+ label = "C=C + [CH2]CC(C)=O <=> CCC(C)=O + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12116515242249468,B_g=0.011222932322514327,E_g=-0.2352270903312621,L_g=0.11527879405869387,A_g=0.3645950260776585,K_g=-0.005233947536430588,S_h=-0.07886840552444917,B_h=0.13576742622161192,E_h=-0.08226240791852109,L_h=0.15079486662733002,A_h=0.6249582594095096,K_h=-1.038747994054375,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.099)"""),
+)
+
+entry(
+ index = 1318,
+ label = "[H][H] + C[CH]C(C)=O <=> CCC(C)=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.46428926486681255,B_g=-0.004926068269581731,E_g=-0.4335526513930682,L_g=0.2653772671062467,A_g=-0.5624587682391913,K_g=0.11737530525675992,S_h=-0.4412276416880862,B_h=0.24184649456851254,E_h=-0.21127115118692713,L_h=0.24484465219092166,A_h=-0.9733822935188685,K_h=-1.0918791589620065,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.121, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.237, MAE_h(kcal/mol): 0.17800000000000002)"""),
+)
+
+entry(
+ index = 1319,
+ label = "[H][H] + [CH2]C(=O)CC <=> CCC(C)=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18269702303985932,B_g=-0.07861916992747627,E_g=-0.13904414127593193,L_g=0.1371895352161043,A_g=0.06652391301555684,K_g=0.9686907999287907,S_h=-0.08831003637448082,B_h=-0.020510623539121548,E_h=0.058966210060290826,L_h=0.16149000592096058,A_h=0.03833096872268284,K_h=-0.10544864889573391,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16699999999999998, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16699999999999998, MAE_h(kcal/mol): 0.10800000000000001)"""),
+)
+
+entry(
+ index = 1320,
+ label = "[H][H] + [CH2]CC(C)=O <=> CCC(C)=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.014228420403657944,B_g=0.057676049323019424,E_g=-0.06868639834223335,L_g=0.07041638660357456,A_g=0.22602736461946885,K_g=1.26002522141389,S_h=0.11975770434547132,B_h=0.08891846444944403,E_h=0.10193002870317554,L_h=0.10560991898789283,A_h=0.3333965937036409,K_h=0.22013367579693358,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.037000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.166, MAE_h(kcal/mol): 0.10400000000000001)"""),
+)
+
+entry(
+ index = 1321,
+ label = "O + C[CH]C(C)=O <=> CCC(C)=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6502410115847883,B_g=-3.0432032913326,E_g=-0.11634171057519588,L_g=0.5011028286314545,A_g=-1.5226462360359658,K_g=-1.2826470170685464,S_h=0.13615594053454028,B_h=-7.231607498461935,E_h=0.07726303506159439,L_h=0.6964742148232586,A_h=-1.5218472160339058,K_h=-3.749588286364898,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.055, MAE_h(kcal/mol): 0.789)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.353, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.055, MAE_h(kcal/mol): 0.789)"""),
+)
+
+entry(
+ index = 1322,
+ label = "O + [CH2]C(=O)CC <=> CCC(C)=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.487262922540725,B_g=-3.060591139450826,E_g=0.16371113491751307,L_g=0.4067671551772175,A_g=-1.393461561757932,K_g=-0.5328437149518249,S_h=0.34962622934181636,B_h=-7.307690329667276,E_h=0.3497288557640993,L_h=0.6325599451171825,A_h=-1.2459507406436565,K_h=-2.843147742009453,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.075, MAE_h(kcal/mol): 0.813)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47200000000000003, MAE_g(kcal/mol): 0.369, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.075, MAE_h(kcal/mol): 0.813)"""),
+)
+
+entry(
+ index = 1323,
+ label = "O + [CH2]CC(C)=O <=> CCC(C)=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32240090560189594,B_g=-2.82397126196001,E_g=0.6195703722396545,L_g=0.235476325928235,A_g=-0.9826113410655997,K_g=-0.056085339777633664,S_h=0.5778380706641653,B_h=-7.323912634846717,E_h=0.7121760574325503,L_h=0.462288049632295,A_h=-0.22403347984368577,K_h=-2.3137273512866376,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.141, MAE_h(kcal/mol): 0.883)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.141, MAE_h(kcal/mol): 0.883)"""),
+)
+
+entry(
+ index = 1324,
+ label = "OO + [CH2]C(=O)CC <=> CCC(C)=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4828426559238235,B_g=-2.9705804366499424,E_g=-0.06811462256094261,L_g=0.35511674293395434,A_g=-1.2922132657170644,K_g=-1.131060460897891,S_h=0.2651500228854773,B_h=-5.685254558878608,E_h=0.07793743726516808,L_h=0.46221474504495,A_h=-0.5711600227570388,K_h=-3.378388516967458,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.49, MAE_g(kcal/mol): 0.371, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.948, MAE_h(kcal/mol): 0.768)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.49, MAE_g(kcal/mol): 0.371, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.948, MAE_h(kcal/mol): 0.768)"""),
+)
+
+entry(
+ index = 1325,
+ label = "[O]O + C[CH]C(C)=O <=> CCC(C)=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.159641919503693,B_g=-4.865181479333001,E_g=-0.1310905935490031,L_g=0.769294991891748,A_g=0.08202050278028271,K_g=-2.8775349239329766,S_h=-0.7792131025595219,B_h=-7.880660975731735,E_h=-0.0870345365546784,L_h=0.8975340369930318,A_h=0.9436572833504846,K_h=-5.213517547937546,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5760000000000001, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.198, MAE_h(kcal/mol): 0.973)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5760000000000001, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.198, MAE_h(kcal/mol): 0.973)"""),
+)
+
+entry(
+ index = 1326,
+ label = "[O]O + [CH2]C(=O)CC <=> CCC(C)=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7565180023175205,B_g=-4.788695472897263,E_g=0.12364284747475454,L_g=0.6123058876337684,A_g=0.587961434176505,K_g=-2.1568921866620827,S_h=-0.3127833437422363,B_h=-7.881995119221414,E_h=0.17253700723384696,L_h=0.7751593588793453,A_h=1.621262897391149,K_h=-4.4119245548616055,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.456, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.9359999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.456, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.171, MAE_h(kcal/mol): 0.9359999999999999)"""),
+)
+
+entry(
+ index = 1327,
+ label = "[O]O + [CH2]CC(C)=O <=> CCC(C)=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6510546925043175,B_g=-4.8161773626928905,E_g=0.21091928916767133,L_g=0.5721349737687269,A_g=0.769309652809217,K_g=-1.9004434182944527,S_h=-0.1947189753644338,B_h=-7.985317935084144,E_h=0.2382545697886092,L_h=0.7407648464970871,A_h=1.9989647836860873,K_h=-4.098576765796813,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.584, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.9470000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.584, MAE_g(kcal/mol): 0.465, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.181, MAE_h(kcal/mol): 0.9470000000000001)"""),
+)
+
+entry(
+ index = 1328,
+ label = "[OH] + C[CH]C(C)=O <=> CCC(C)=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6535397180153119,B_g=-2.7717637348529247,E_g=-0.329929286722224,L_g=0.5535009476656365,A_g=-0.653158534161118,K_g=-1.5304971573406119,S_h=-0.22748612590763367,B_h=-5.224931072187157,E_h=-0.09169670830981826,L_h=0.6996483034552956,A_h=-0.6509667269995034,K_h=-3.722194362074084,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.608)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.807, MAE_h(kcal/mol): 0.608)"""),
+)
+
+entry(
+ index = 1329,
+ label = "[OH] + [CH2]C(=O)CC <=> CCC(C)=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5776108264433958,B_g=-2.7156930559927597,E_g=-0.12634778674778377,L_g=0.48186770491213543,A_g=-0.26911580106084,K_g=-1.0410644190144758,S_h=-0.12658969188602218,B_h=-5.229930445044084,E_h=0.11517616763641093,L_h=0.6313797412609286,A_h=0.10276570099890815,K_h=-3.0991053696418716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.578)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.325, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.578)"""),
+)
+
+entry(
+ index = 1330,
+ label = "[OH] + [CH2]CC(C)=O <=> CCC(C)=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2103255220101771,B_g=-2.543713163622735,E_g=0.3481674680536516,L_g=0.17335801861211061,A_g=0.4499875398758097,K_g=1.2342146762097272,S_h=0.8173828011900459,B_h=-5.308454319008011,E_h=0.4377236824129968,L_h=0.33593293242577665,A_h=1.2170833941472086,K_h=-0.6316802900690429,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.588)"""),
+)
+
+entry(
+ index = 1331,
+ label = "CC + CCC(C)[O] <=> CCC(C)O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06617205099630101,B_g=-0.036212466148413315,E_g=-0.025224108505402878,L_g=0.028302901173891462,A_g=0.43331074625482985,K_g=0.42680129889859686,S_h=0.07017448146533616,B_h=-0.044173344334076645,E_h=0.2053261491532504,L_h=0.04110921258305705,A_h=0.6876336815894557,K_h=-0.4892128245641011,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16899999999999998, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16899999999999998, MAE_h(kcal/mol): 0.115)"""),
+)
+
+entry(
+ index = 1332,
+ label = "CC + CC[C](C)O <=> CCC(C)O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.45713473714194386,B_g=-1.1191924482067408,E_g=-0.04671701351494697,L_g=0.015833790866512706,A_g=0.4121110595946656,K_g=-0.13114190676014456,S_h=1.1795587758853205,B_h=-1.837980579417807,E_h=0.2610742878290972,L_h=-0.025964484837587034,A_h=0.9604220424762784,K_h=-1.4580575641263163,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.24600000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.49, MAE_h(kcal/mol): 0.385)"""),
+)
+
+entry(
+ index = 1333,
+ label = "CO + CCC(C)[O] <=> CCC(C)O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.43132419193778126,B_g=-2.164589168333304,E_g=-0.28381337082350566,L_g=0.42772493669914335,A_g=-0.6419869150497451,K_g=-1.0568908794222538,S_h=0.121568327652892,B_h=-4.349454385526226,E_h=-0.026140415847214958,L_h=0.5247582189676753,A_h=-0.6369582203578805,K_h=-2.9429079549272177,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.526)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.201, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.526)"""),
+)
+
+entry(
+ index = 1334,
+ label = "CO + CC[C](C)O <=> CCC(C)O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1579787161871367,B_g=-1.6335194243952273,E_g=-0.06471328970813618,L_g=0.19339216233348988,A_g=-1.3337109926130497,K_g=-0.3478156060343957,S_h=0.927867475236379,B_h=-4.584703467233691,E_h=0.4511457523558601,L_h=0.23755817620883202,A_h=-0.6625341908825392,K_h=-2.435896776555759,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8290000000000001, MAE_g(kcal/mol): 0.5920000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.06, MAE_h(kcal/mol): 0.8220000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8290000000000001, MAE_g(kcal/mol): 0.5920000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.06, MAE_h(kcal/mol): 0.8220000000000001)"""),
+)
+
+entry(
+ index = 1335,
+ label = "CO + [CH2]C(O)CC <=> CCC(C)O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2838720144933817,B_g=-3.759674997583566,E_g=-0.03676225055350056,L_g=0.41865715924457103,A_g=-0.3699242695776375,K_g=-0.8794937780474357,S_h=0.8763856635440092,B_h=-8.46722229228995,E_h=0.010717130669834062,L_h=0.7092731957736897,A_h=0.46843830451053764,K_h=-3.435272876747152,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.111, MAE_h(kcal/mol): 0.846)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.498, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.111, MAE_h(kcal/mol): 0.846)"""),
+)
+
+entry(
+ index = 1336,
+ label = "CO + CCC(C)[O] <=> CCC(C)O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9334166324983928,B_g=3.569801455442634,E_g=-0.2628409283841109,L_g=-0.026360329609249854,A_g=-1.3956826907544844,K_g=1.0834344704998662,S_h=-0.9154496781401416,B_h=4.417525025334761,E_h=0.23115135527488198,L_h=-0.04454719772953598,A_h=-1.4736494498545905,K_h=0.24026311548186127,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.765, MAE_g(kcal/mol): 0.414, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.765, MAE_g(kcal/mol): 0.414, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.557)"""),
+)
+
+entry(
+ index = 1337,
+ label = "CO + CC[C](C)O <=> CCC(C)O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29701552700433415,B_g=-1.4868662669528878,E_g=0.027525872548034815,L_g=0.3613769546932145,A_g=-0.7798288610932197,K_g=-1.144995662952169,S_h=0.27456966235930547,B_h=-3.7068810337777207,E_h=0.2913564128613027,L_h=0.4712751920407879,A_h=-0.5546371687694834,K_h=-3.1456611130646595,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.479, MAE_g(kcal/mol): 0.34, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.86, MAE_h(kcal/mol): 0.638)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.479, MAE_g(kcal/mol): 0.34, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.86, MAE_h(kcal/mol): 0.638)"""),
+)
+
+entry(
+ index = 1338,
+ label = "CO + [CH2]C(O)CC <=> CCC(C)O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1877843614016,B_g=0.5486921667358067,E_g=-0.2957107053495937,L_g=-0.031000509988186212,A_g=-0.01935241105907108,K_g=0.7219182370906964,S_h=0.9302058915726834,B_h=0.22560952847160254,E_h=0.04830039260159825,L_h=-0.10227456026369687,A_h=-0.12330564637296768,K_h=-0.3252817758845531,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.294)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.276, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.385, MAE_h(kcal/mol): 0.294)"""),
+)
+
+entry(
+ index = 1339,
+ label = "CO + [CH2]CC(C)O <=> CCC(C)O + [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3448321093294556,B_g=2.3173559283602136,E_g=-0.8831809987908875,L_g=0.05361497518410829,A_g=-2.4475668668610773,K_g=0.7484618281683085,S_h=0.07784947176035413,B_h=3.0748122293957496,E_h=-0.4093181548168224,L_h=-0.08169796259596485,A_h=-3.360905372885684,K_h=-0.043865465067227785,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.255, MAE_g(kcal/mol): 0.715, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.182, MAE_h(kcal/mol): 0.745)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.255, MAE_g(kcal/mol): 0.715, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.182, MAE_h(kcal/mol): 0.745)"""),
+)
+
+entry(
+ index = 1340,
+ label = "C + CCC(C)[O] <=> CCC(C)O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09120556757460697,B_g=-0.10933379202501713,E_g=-0.12246997407723506,L_g=0.05052885205688521,A_g=0.7879803312059799,K_g=0.7214637486491575,S_h=0.1349610757608173,B_h=-0.27344810217292753,E_h=-0.10890862541841632,L_h=0.10934112248375161,A_h=1.4618987245031922,K_h=-0.27145421739714437,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12300000000000001, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11800000000000001)"""),
+)
+
+entry(
+ index = 1341,
+ label = "C + CC[C](C)O <=> CCC(C)O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3101223872216141,B_g=-0.9666969151530076,E_g=-0.13402277704280174,L_g=0.07570897780988112,A_g=0.4095014162851848,K_g=0.09254704152301986,S_h=0.7332804481291662,B_h=-1.415145058694573,E_h=0.1972992968389766,L_h=0.10273637916397016,A_h=0.7769113385168899,K_h=-1.2943977424199444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.32299999999999995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.163, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.409, MAE_h(kcal/mol): 0.32299999999999995)"""),
+)
+
+entry(
+ index = 1342,
+ label = "C + C[CH]C(C)O <=> CCC(C)O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0813827528703815,B_g=0.7122713533960988,E_g=-0.11531544635236635,L_g=0.04459851094067745,A_g=-0.7255614750817411,K_g=0.4584982024665602,S_h=-0.2189534719406796,B_h=1.3867981747682745,E_h=0.2752220731866757,L_h=0.0742135642280438,A_h=-1.4954062513785764,K_h=-0.5802644525052837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.301)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.131, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.48100000000000004, MAE_h(kcal/mol): 0.301)"""),
+)
+
+entry(
+ index = 1343,
+ label = "C + [CH2]C(O)CC <=> CCC(C)O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05384221940487769,B_g=-0.0049993728569266965,E_g=-0.04684163131343341,L_g=0.03462908706176204,A_g=0.2827357933895347,K_g=0.6379844845807101,S_h=0.16655535290649776,B_h=0.01568718169182277,E_h=0.1751319896258588,L_h=0.11756589718385682,A_h=0.13359027997746645,K_h=-0.5091370114044629,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.18)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.18)"""),
+)
+
+entry(
+ index = 1344,
+ label = "C + [CH2]CC(C)O <=> CCC(C)O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20533347961198486,B_g=0.6270107878551686,E_g=-0.1625236006025246,L_g=-0.027415915667017367,A_g=-0.2619099601248298,K_g=0.6466051040524781,S_h=0.2274641345314302,B_h=1.6978661911666386,E_h=0.23614339767307418,L_h=-0.0898494327087251,A_h=-0.6820552024925036,K_h=-0.1371528829224318,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.26899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.26899999999999996)"""),
+)
+
+entry(
+ index = 1345,
+ label = "C=O + CC[C](C)O <=> CCC(C)O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9326835866249432,B_g=-2.2082200587210283,E_g=-0.28280909797687964,L_g=0.5363989874380558,A_g=0.37700549271516126,K_g=-1.6413556847824042,S_h=-0.7851214522995262,B_h=-4.0789604582233006,E_h=-0.12365750839222352,L_h=0.6964155711533825,A_h=1.4309495277261475,K_h=-3.65308279712525,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.439)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5920000000000001, MAE_h(kcal/mol): 0.439)"""),
+)
+
+entry(
+ index = 1346,
+ label = "C=O + C[CH]C(C)O <=> CCC(C)O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4944834243942042,B_g=0.6524914624162789,E_g=-0.26583175554778554,L_g=0.16912101346357156,A_g=0.2706991801474913,K_g=-0.08004860938070311,S_h=-0.7458375239413588,B_h=1.3284110709480088,E_h=-0.03075860484994783,L_h=0.20261387942148662,A_h=0.6157878555326542,K_h=-1.1375259255017167,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.191)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27399999999999997, MAE_h(kcal/mol): 0.191)"""),
+)
+
+entry(
+ index = 1347,
+ label = "C=O + [CH2]C(O)CC <=> CCC(C)O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.19924186840361818,B_g=0.24061497750111716,E_g=-0.20418259759066892,L_g=0.10881332945486787,A_g=0.6193944412300266,K_g=0.33685657022632326,S_h=-0.14078145999600764,B_h=0.4197493975960111,E_h=-0.029380478607862463,L_h=0.13584806126769142,A_h=1.1338093829233271,K_h=-0.6549838183860077,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.13)"""),
+)
+
+entry(
+ index = 1348,
+ label = "C=O + [CH2]CC(C)O <=> CCC(C)O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7317557127123908,B_g=-0.5334448125680538,E_g=-0.1853873013954196,L_g=0.2938707602072351,A_g=0.4476784453744433,K_g=-0.3269237986410804,S_h=-0.8564248244099748,B_h=-1.1270213781351832,E_h=-0.10162947989506117,L_h=0.4171104324515923,A_h=1.5039169139693271,K_h=-1.717093984427223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.08199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.239, MAE_h(kcal/mol): 0.17600000000000002)"""),
+)
+
+entry(
+ index = 1349,
+ label = "[H][H] + CCC(C)[O] <=> CCC(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3989895384599166,B_g=-0.03854355202598324,E_g=-0.21160835228871397,L_g=0.19155221719113122,A_g=0.0848500598517984,K_g=0.6321494394280507,S_h=-0.30638385326702083,B_h=0.058387103820265594,E_h=-0.02979098429699427,L_h=0.17217048429712217,A_h=0.24705845072873966,K_h=-0.4589746822843025,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.092)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.092)"""),
+)
+
+entry(
+ index = 1350,
+ label = "[H][H] + CC[C](C)O <=> CCC(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.038844100834097596,B_g=0.4483235257430789,E_g=-0.0950467279514832,L_g=0.07801074185251305,A_g=-0.2044684854813143,K_g=1.0922090296050586,S_h=-0.10280235329258063,B_h=0.7650653172019434,E_h=0.32638134469472757,L_h=0.07776883671427466,A_h=-0.2918695449727175,K_h=0.047457389847131125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.21100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.081, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32899999999999996, MAE_h(kcal/mol): 0.21100000000000002)"""),
+)
+
+entry(
+ index = 1351,
+ label = "[H][H] + C[CH]C(C)O <=> CCC(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13658843759987555,B_g=-0.6377352489837371,E_g=-0.174706823019258,L_g=0.1403489629306723,A_g=0.1833934166196365,K_g=0.8468878975963947,S_h=0.5293470861354701,B_h=-1.1750285523874016,E_h=0.007931556350725346,L_h=0.20079592565533147,A_h=0.13383218511570483,K_h=-0.441564842789873,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.231)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.109, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.231)"""),
+)
+
+entry(
+ index = 1352,
+ label = "[H][H] + [CH2]C(O)CC <=> CCC(C)O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.021316973999916177,B_g=0.2424475921847413,E_g=-0.07446279982501668,L_g=0.037656566519109154,A_g=0.2861591176185446,K_g=1.43535513342558,S_h=0.25091427202308486,B_h=0.310342300983649,E_h=0.07370043211662904,L_h=0.04654841296405355,A_h=0.40483191407131053,K_h=0.44090510150376827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.065, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.105)"""),
+)
+
+entry(
+ index = 1353,
+ label = "O + CCC(C)[O] <=> CCC(C)O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8483100065908872,B_g=-2.036269488185941,E_g=-0.5226910296045472,L_g=0.5038957334092978,A_g=-1.5300353384403385,K_g=-1.0718303543231582,S_h=-0.4126828353759563,B_h=-4.290708089227969,E_h=-0.22695100242001542,L_h=0.486053396849533,A_h=-1.8344106460141072,K_h=-2.850991332855364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.287, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.596)"""),
+)
+
+entry(
+ index = 1354,
+ label = "O + CC[C](C)O <=> CCC(C)O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.36348812680874953,B_g=-4.024157948724204,E_g=0.03410129403287829,L_g=0.3228993767958417,A_g=0.21881419322472417,K_g=-0.9660371738669028,S_h=1.726564937112193,B_h=-8.348908688315175,E_h=0.599074409618002,L_h=0.3258902039595163,A_h=0.8352104768323416,K_h=-3.1693898079882254,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45299999999999996, MAE_g(kcal/mol): 0.36, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.178, MAE_h(kcal/mol): 0.9520000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.45299999999999996, MAE_g(kcal/mol): 0.36, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.178, MAE_h(kcal/mol): 0.9520000000000001)"""),
+)
+
+entry(
+ index = 1355,
+ label = "O + C[CH]C(C)O <=> CCC(C)O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3073074910675674,B_g=-3.119293452996675,E_g=-0.15728232260735953,L_g=0.41733767667236166,A_g=-0.932192445889732,K_g=-0.7180257635026787,S_h=0.6355800941157951,B_h=-7.438201816976254,E_h=-0.05518369335329057,L_h=0.5723255656958238,A_h=-0.559797811718569,K_h=-2.8965574643489953,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.29100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.978, MAE_h(kcal/mol): 0.7490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.29100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.978, MAE_h(kcal/mol): 0.7490000000000001)"""),
+)
+
+entry(
+ index = 1356,
+ label = "O + [CH2]C(O)CC <=> CCC(C)O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10753049917633097,B_g=-1.028771239716725,E_g=0.6757216861458986,L_g=-0.05692101207336627,A_g=-1.0592586175934964,K_g=0.9968177700930541,S_h=0.9660664957018408,B_h=-3.5794410086784967,E_h=0.921123453200642,L_h=-0.07554770771772218,A_h=-1.4981038601928713,K_h=-0.32816997662594477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.615, MAE_h(kcal/mol): 0.489)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.615, MAE_h(kcal/mol): 0.489)"""),
+)
+
+entry(
+ index = 1357,
+ label = "O + [CH2]CC(C)O <=> CCC(C)O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0003665229367248311,B_g=-0.7903334084597533,E_g=0.4462416754624819,L_g=-0.021998706662224365,A_g=-1.353686492664553,K_g=0.7609969126042978,S_h=0.7417837802611823,B_h=-2.8006310813493727,E_h=0.7245938545287877,L_h=-0.043689534057599864,A_h=-1.7119186805606688,K_h=-0.5075169800241391,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.461)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.255, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.55, MAE_h(kcal/mol): 0.461)"""),
+)
+
+entry(
+ index = 1358,
+ label = "OO + CCC(C)[O] <=> CCC(C)O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16161462371944701,B_g=-1.946793908872675,E_g=-0.43372858240269613,L_g=0.3464228188748414,A_g=-0.36595116094354035,K_g=-0.9251185532109428,S_h=0.5154925191272715,B_h=-4.257801659968814,E_h=-0.30905214024637756,L_h=0.40512513242069037,A_h=0.5776621396545373,K_h=-2.9113503300752095,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.647, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.19, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.647, MAE_h(kcal/mol): 0.52)"""),
+)
+
+entry(
+ index = 1359,
+ label = "OO + [CH2]CC(C)O <=> CCC(C)O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.680617621764368,B_g=0.7040759005309315,E_g=1.095815615302431,L_g=0.3697849908616821,A_g=-1.5098032723331276,K_g=0.09948898594458816,S_h=-1.7712367526402153,B_h=-0.20974641577015185,E_h=1.2552530927777326,L_h=0.4553607661281956,A_h=-1.2140412537723924,K_h=-1.3219675977203864,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.412, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.489, MAE_h(kcal/mol): 0.997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.412, MAE_g(kcal/mol): 0.948, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.489, MAE_h(kcal/mol): 0.997)"""),
+)
+
+entry(
+ index = 1360,
+ label = "[O]O + CCC(C)[O] <=> CCC(C)O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.2267009560068682,B_g=-5.0619456526843605,E_g=0.008290748828715678,L_g=0.7582626514963305,A_g=0.8852188663190775,K_g=-2.533091328916449,S_h=-0.7643982454571042,B_h=-8.25609041981898,E_h=0.0013707957833508683,L_h=0.8654779409470782,A_h=2.549804774831101,K_h=-4.622286729165456,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.46799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.23, MAE_h(kcal/mol): 1.004)"""),
+)
+
+entry(
+ index = 1361,
+ label = "[O]O + CC[C](C)O <=> CCC(C)O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9071369379352224,B_g=-6.724530345961866,E_g=0.24012383676590582,L_g=0.8233351336824571,A_g=0.5461778193898743,K_g=-2.9375640505097693,S_h=-0.1913982775577068,B_h=-11.596719743845046,E_h=0.43759173415577585,L_h=1.0734650466209508,A_h=2.066031150647997,K_h=-5.9210974077435665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.785, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.653, MAE_h(kcal/mol): 1.305)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.785, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.653, MAE_h(kcal/mol): 1.305)"""),
+)
+
+entry(
+ index = 1362,
+ label = "[O]O + C[CH]C(C)O <=> CCC(C)O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7713475203374069,B_g=-6.308468169109307,E_g=0.29044743597822514,L_g=0.7123886407358508,A_g=1.0498829608720752,K_g=-2.312664434770136,S_h=0.04613057681618724,B_h=-11.49278116944862,E_h=0.11361477992596315,L_h=1.0496410557338367,A_h=2.9192232427560585,K_h=-5.149405355845638,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.722, MAE_g(kcal/mol): 0.565, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.565, MAE_h(kcal/mol): 1.219)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.722, MAE_g(kcal/mol): 0.565, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.565, MAE_h(kcal/mol): 1.219)"""),
+)
+
+entry(
+ index = 1363,
+ label = "[O]O + [CH2]C(O)CC <=> CCC(C)O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17219247567332566,B_g=-4.483982964221707,E_g=0.3744105103231495,L_g=0.39555888377217224,A_g=0.290799297997481,K_g=-1.2082208695372023,S_h=0.6390327401797431,B_h=-7.701981044078379,E_h=0.42348060109186986,L_h=0.48143520784680016,A_h=0.9162706895184052,K_h=-3.189724500517719,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.419, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.8740000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.419, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.8740000000000001)"""),
+)
+
+entry(
+ index = 1364,
+ label = "[OH] + CCC(C)[O] <=> CCC(C)O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7376054187825192,B_g=-2.908850643646746,E_g=0.06118733905684331,L_g=0.48661051171335473,A_g=-0.06470595924940169,K_g=-1.0386233762558883,S_h=-0.24576828999146821,B_h=-5.556348442032484,E_h=0.19777577665671886,L_h=0.6051586903676341,A_h=0.9392956604034592,K_h=-3.118120579599156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.317, MAE_g(kcal/mol): 0.248, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.777, MAE_h(kcal/mol): 0.606)"""),
+)
+
+entry(
+ index = 1365,
+ label = "[OH] + CC[C](C)O <=> CCC(C)O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08627949930502524,B_g=-2.062446556326828,E_g=0.18931642727710976,L_g=0.21916605524398003,A_g=0.3057461033571196,K_g=-0.2589704461722967,S_h=0.4840888339086879,B_h=-4.674545569483682,E_h=0.3561796594504564,L_h=0.34717052566576007,A_h=1.214774299645842,K_h=-2.183882935722499,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.621, MAE_h(kcal/mol): 0.466)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.621, MAE_h(kcal/mol): 0.466)"""),
+)
+
+entry(
+ index = 1366,
+ label = "[OH] + C[CH]C(C)O <=> CCC(C)O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31974727954000814,B_g=-4.285400837104194,E_g=0.19330419682867592,L_g=0.4750357173715846,A_g=0.5819357970967488,K_g=-0.9821348612478575,S_h=0.6263803684040018,B_h=-9.071992468344657,E_h=0.058277146939248146,L_h=0.804972334552543,A_h=1.9951162928504766,K_h=-3.590356061734162,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.489, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.197, MAE_h(kcal/mol): 0.922)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.489, MAE_g(kcal/mol): 0.373, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.197, MAE_h(kcal/mol): 0.922)"""),
+)
+
+entry(
+ index = 1367,
+ label = "[OH] + [CH2]C(O)CC <=> CCC(C)O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.23338714518890344,B_g=-4.746068855356166,E_g=0.2079211315452622,L_g=0.48683775593412415,A_g=0.4852397159300039,K_g=-1.0237645364010637,S_h=0.9822668095050784,B_h=-9.954704317776537,E_h=0.08451285875001156,L_h=0.7625876221496836,A_h=1.7696020603424225,K_h=-3.563673191940595,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3019999999999998, MAE_h(kcal/mol): 1.016)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3019999999999998, MAE_h(kcal/mol): 1.016)"""),
+)
+
+entry(
+ index = 1368,
+ label = "[OH] + [CH2]CC(C)O <=> CCC(C)O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20649902255076985,B_g=-2.9340307693997416,E_g=0.35129757393328165,L_g=0.22327111213529813,A_g=-0.018370129588648535,K_g=-0.23193571435947313,S_h=0.8729036956451233,B_h=-5.910790782762866,E_h=0.5242304259387914,L_h=0.36408189396624374,A_h=0.09363194941572534,K_h=-2.013369135099373,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.672)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.386, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.672)"""),
+)
+
+entry(
+ index = 1369,
+ label = "CCC(C)OO + [CH]=O <=> CCC(C)O[O] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24096683952037293,B_g=-2.8733052492431725,E_g=-0.13399345520786377,L_g=0.4118105107865513,A_g=0.6923691579319405,K_g=-0.568682327704779,S_h=0.3011059229781833,B_h=-5.552074784590273,E_h=-0.03826499459407237,L_h=0.6192331711378676,A_h=1.5314501169760961,K_h=-2.36291472939511,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.5329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.5329999999999999)"""),
+)
+
+entry(
+ index = 1370,
+ label = "CCC(C)OO + C[C]=O <=> CCC(C)O[O] + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25054774908636,B_g=-2.7552921940765107,E_g=-0.15757554095673937,L_g=0.3870408907226871,A_g=0.8904234920205703,K_g=-0.7710029887768857,S_h=0.3669407728726974,B_h=-5.519021746156427,E_h=-0.1337075673172184,L_h=0.5612858948416718,A_h=1.8701026495923714,K_h=-2.4083489126315203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.5589999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.735, MAE_h(kcal/mol): 0.5589999999999999)"""),
+)
+
+entry(
+ index = 1371,
+ label = "CCC(CO)OO + [O]O <=> CCC(CO)O[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5525919707825588,B_g=-4.978297788065018,E_g=0.40077817039113384,L_g=0.5591454008911988,A_g=0.10013406631322386,K_g=-1.1362797475168522,S_h=-0.11273512487782356,B_h=-9.503829792393853,E_h=0.5042182735936157,L_h=0.8850869180618567,A_h=1.1586449771158016,K_h=-3.7890114934390207,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.57, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.308, MAE_h(kcal/mol): 0.981)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.57, MAE_g(kcal/mol): 0.42200000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.308, MAE_h(kcal/mol): 0.981)"""),
+)
+
+entry(
+ index = 1372,
+ label = "CCC(O)COO + [O]O <=> CCC(O)CO[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8512935032958273,B_g=-3.066851351210086,E_g=0.29412732626294247,L_g=0.4800937338983873,A_g=0.13120055043002055,K_g=-0.8532800576128758,S_h=-0.7454123573347581,B_h=-5.680057263635849,E_h=0.49135331851457403,L_h=0.6951693931685181,A_h=1.4264119737694942,K_h=-2.983240138884418,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.596)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.596)"""),
+)
+
+entry(
+ index = 1373,
+ label = "CCC(O)COO + [O][O] <=> CCC(O)CO[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.37033477526676933,B_g=0.6785219213824765,E_g=-0.4592239178812754,L_g=0.18540196231288855,A_g=0.4787889122436469,K_g=0.25647075974383327,S_h=-0.570690873398031,B_h=1.075502914149141,E_h=-0.23947875639727018,L_h=0.3145939670496571,A_h=0.9586040887101234,K_h=-0.7365058499723447,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.086, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.431, MAE_h(kcal/mol): 0.276)"""),
+)
+
+entry(
+ index = 1374,
+ label = "CC(=O)OO + C[CH]C <=> CCC + CC(=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.035244845595459755,B_g=-0.050829400864999576,E_g=0.20387471832382004,L_g=-0.0609820862122774,A_g=0.3951703694592439,K_g=0.43552454479264785,S_h=0.28824096789914166,B_h=-0.6311524970401592,E_h=0.2696802463833962,L_h=-0.07608283120534044,A_h=0.7760683357624228,K_h=-0.41804873116960783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20600000000000002, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.271, MAE_h(kcal/mol): 0.212)"""),
+)
+
+entry(
+ index = 1375,
+ label = "CC(=O)OO + [CH2]CC <=> CCC + CC(=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08342062039857155,B_g=0.015914425912592168,E_g=0.7002274096953208,L_g=-0.24491795677826667,A_g=-0.12415597958616928,K_g=0.9659272169858855,S_h=0.42705053449556973,B_h=-0.6022045154976321,E_h=0.6963422665660376,L_h=-0.24067362117099309,A_h=0.22585143360984092,K_h=0.048564289116040125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.29600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.239, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.29600000000000004)"""),
+)
+
+entry(
+ index = 1376,
+ label = "CO + C[CH]C <=> CCC + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08483539893432941,B_g=-2.2088358172547258,E_g=0.06974198440000086,L_g=0.20104516125230437,A_g=0.3661051005769648,K_g=-0.1891918094786233,S_h=0.6552916976528564,B_h=-4.671195549842016,E_h=0.2542423002885464,L_h=0.38037750373302975,A_h=0.8773239622620247,K_h=-2.021278700073895,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.45899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.62, MAE_h(kcal/mol): 0.45899999999999996)"""),
+)
+
+entry(
+ index = 1377,
+ label = "CO + [CH2]CC <=> CCC + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.003262054136850997,B_g=-2.216019666814532,E_g=0.018582712891948936,L_g=0.23704504409741725,A_g=0.2221275605727166,K_g=-0.3016996901356775,S_h=0.5948593958456664,B_h=-4.684331731894235,E_h=0.17870192302955867,L_h=0.3899804046752203,A_h=0.7024631996093422,K_h=-2.1077707826822203,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.47700000000000004)"""),
+)
+
+entry(
+ index = 1378,
+ label = "C=CC + C[CH]C <=> CCC + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.016574167198696862,B_g=-0.1104406912939261,E_g=-0.2198991011174297,L_g=0.07676456386764863,A_g=0.4069577471043145,K_g=-0.042194120475762556,S_h=0.04845433223502268,B_h=0.015628538021946796,E_h=-0.013158173428421438,L_h=0.1423575086239244,A_h=0.35632626862514627,K_h=-1.2365164402523592,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.214, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.214, MAE_h(kcal/mol): 0.128)"""),
+)
+
+entry(
+ index = 1379,
+ label = "C=CC + [CH2]CC <=> CCC + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.00815880057149474,B_g=-0.12002160085991319,E_g=-0.2434225431964293,L_g=0.09054582628850227,A_g=0.42215378806092596,K_g=0.057258213175153116,S_h=0.06726428934774101,B_h=-0.00894315965608588,E_h=-0.04277322671578779,L_h=0.14110400018032548,A_h=0.4102857753697759,K_h=-1.0404486604807779,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.109)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.109)"""),
+)
+
+entry(
+ index = 1380,
+ label = "O + C[CH]C <=> CCC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19889000638436236,B_g=-2.638151463499255,E_g=-0.0783552734130344,L_g=0.20559737612642676,A_g=-0.10281701421004961,K_g=-0.030443395124364475,S_h=1.1439254159769323,B_h=-5.858040801709427,E_h=0.12307107169346379,L_h=0.2435251696187123,A_h=0.04966385792621462,K_h=-1.7700272269490236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.753, MAE_h(kcal/mol): 0.601)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32799999999999996, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.753, MAE_h(kcal/mol): 0.601)"""),
+)
+
+entry(
+ index = 1381,
+ label = "O + [CH2]CC <=> CCC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21725280551427636,B_g=-2.001442478738347,E_g=0.059281419785874194,L_g=0.2059125858520101,A_g=-0.5756829157962232,K_g=0.06877436384704731,S_h=0.35535864807219275,B_h=-4.69364874494578,E_h=0.2667773847245356,L_h=0.2487297953202049,A_h=-0.325662959738747,K_h=-1.5594304779656698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.688, MAE_h(kcal/mol): 0.569)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.315, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.688, MAE_h(kcal/mol): 0.569)"""),
+)
+
+entry(
+ index = 1382,
+ label = "O=COO + C[CH]C <=> CCC + [O]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24705112027000514,B_g=0.3761038462908182,E_g=0.41003653977280313,L_g=-0.2133676623849932,A_g=-1.052536586933963,K_g=1.3818427846637547,S_h=0.01462426517532076,B_h=-0.3761551595019596,E_h=0.4976428521087722,L_h=-0.1584332046286755,A_h=-0.6836532424966241,K_h=0.29864288884339235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6729999999999999, MAE_g(kcal/mol): 0.517, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.547)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6729999999999999, MAE_g(kcal/mol): 0.517, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7, MAE_h(kcal/mol): 0.547)"""),
+)
+
+entry(
+ index = 1383,
+ label = "O=COO + [CH2]CC <=> CCC + [O]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.013942532513012574,B_g=-0.3140588435620388,E_g=0.19219729755976697,L_g=-0.05851172161875204,A_g=0.2933942803894928,K_g=0.6777082404629472,S_h=0.28593187339777526,B_h=-1.053262302348678,E_h=0.2543229353346258,L_h=-0.01306287746487298,A_h=0.6570436772904014,K_h=-0.3447661352008451,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.21899999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.20800000000000002, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.21899999999999997)"""),
+)
+
+entry(
+ index = 1384,
+ label = "OO + C[CH]C <=> CCC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2093725623746925,B_g=-2.062373251739483,E_g=0.31570086631856603,L_g=0.12233069536127963,A_g=-0.05225884031822641,K_g=0.015987730499937132,S_h=0.5507666865576692,B_h=-5.006109548503699,E_h=0.2641750718737893,L_h=0.2638378707720024,A_h=0.8551493245901726,K_h=-1.9177872836602718,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.59)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.327, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.59)"""),
+)
+
+entry(
+ index = 1385,
+ label = "OO + [CH2]CC <=> CCC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3574111765178518,B_g=-3.3361577441980232,E_g=0.1921826366422979,L_g=0.16156331050830555,A_g=0.030802587602354808,K_g=-0.21983312698881918,S_h=1.3782361989663825,B_h=-6.525559704531424,E_h=0.27383661648585583,L_h=0.2374042365754076,A_h=0.8851015789793256,K_h=-2.173165805052665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.77)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.415, MAE_g(kcal/mol): 0.34600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.943, MAE_h(kcal/mol): 0.77)"""),
+)
+
+entry(
+ index = 1386,
+ label = "[O]O + C[CH]C <=> CCC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5129195281114631,B_g=-4.987798062584926,E_g=0.3498021603514443,L_g=0.5156977719718374,A_g=0.8447620645633908,K_g=-1.6451015491957321,S_h=-0.05171638637187367,B_h=-8.274460549407628,E_h=0.4158202717143209,L_h=0.705424704938079,A_h=2.0584661172339964,K_h=-3.924060534704652,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.9329999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.599, MAE_g(kcal/mol): 0.47700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.177, MAE_h(kcal/mol): 0.9329999999999999)"""),
+)
+
+entry(
+ index = 1387,
+ label = "[O]O + [CH2]CC <=> CCC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5980847976888449,B_g=-5.005259215290497,E_g=0.3150997687023373,L_g=0.5470281526030759,A_g=0.8446740990585767,K_g=-1.6604955125381748,S_h=-0.10794833532419726,B_h=-8.305783599580133,E_h=0.3664936148898931,L_h=0.7120734310102673,A_h=2.1488946561827467,K_h=-3.8486007924917436,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9590000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.475, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.194, MAE_h(kcal/mol): 0.9590000000000001)"""),
+)
+
+entry(
+ index = 1388,
+ label = "[OH] + C[CH]C <=> CCC + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1343306563096506,B_g=-3.0650700497376038,E_g=0.3356617054526003,L_g=0.18486683882527033,A_g=0.7579474417707472,K_g=0.02826624888021898,S_h=0.8810405048404144,B_h=-6.239268638655659,E_h=0.3572572368844274,L_h=0.33618949848148405,A_h=1.7604976305941777,K_h=-1.8739804622629197,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.85, MAE_h(kcal/mol): 0.6659999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39399999999999996, MAE_g(kcal/mol): 0.311, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.85, MAE_h(kcal/mol): 0.6659999999999999)"""),
+)
+
+entry(
+ index = 1389,
+ label = "[OH] + [CH2]CC <=> CCC + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06590815448185913,B_g=-3.0280145808347236,E_g=0.287581226613037,L_g=0.2552025903827654,A_g=0.6825683346039184,K_g=-0.14031231063699984,S_h=0.6257499489528351,B_h=-6.122516422391332,E_h=0.3089715052002981,L_h=0.40661321554379315,A_h=1.7431171129346863,K_h=-2.0407117461790456,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.659)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37200000000000005, MAE_g(kcal/mol): 0.295, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.838, MAE_h(kcal/mol): 0.659)"""),
+)
+
+entry(
+ index = 1390,
+ label = "C + C[CH]C=CO <=> CCC=CO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4642159602794676,B_g=-0.8437431307992957,E_g=0.06167114933332008,L_g=0.1772504922001283,A_g=0.36940380700748826,K_g=-0.20358149997444017,S_h=-0.2747236019927299,B_h=-1.7558281283803032,E_h=0.21942262129968743,L_h=0.3268431635950009,A_h=0.47540957076704393,K_h=-1.8698314226191948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.312)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.195, MAE_g(kcal/mol): 0.151, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.405, MAE_h(kcal/mol): 0.312)"""),
+)
+
+entry(
+ index = 1391,
+ label = "[H][H] + C[CH]C=CO <=> CCC=CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.060029126576792845,B_g=0.22091803488152467,E_g=-0.09018663381051194,L_g=0.047809251866386966,A_g=0.08427828407050766,K_g=0.966821532951494,S_h=0.05898087097775982,B_h=0.5552162750095087,E_h=0.20427056309548283,L_h=0.05626860124599608,A_h=0.017512465916712433,K_h=-0.12647973500500473,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.212, MAE_h(kcal/mol): 0.141)"""),
+)
+
+entry(
+ index = 1392,
+ label = "O + C[CH]C=CO <=> CCC=CO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9557891925560766,B_g=0.6666392477738573,E_g=1.278893822196484,L_g=-0.11667158121824824,A_g=1.9745396951827447,K_g=1.5980326736615291,S_h=-0.6077023595485045,B_h=-3.1318798506438053,E_h=1.4431547415190844,L_h=0.1564979635227684,A_h=3.2028313607349985,K_h=-0.2232564512178291,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.521, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.7709999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.521, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.016, MAE_h(kcal/mol): 0.7709999999999999)"""),
+)
+
+entry(
+ index = 1393,
+ label = "[O]O + C[CH]C=CO <=> CCC=CO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9747604197609537,B_g=-2.9391400991376866,E_g=0.2622618221440856,L_g=0.43008534441165136,A_g=0.648980172682455,K_g=-1.3645722238852804,S_h=-0.8951076551519135,B_h=-5.350919666456951,E_h=0.18608369497519678,L_h=0.6454615524898967,A_h=1.5495930023439752,K_h=-3.5167655864985505,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.539)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.364, MAE_g(kcal/mol): 0.265, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.539)"""),
+)
+
+entry(
+ index = 1394,
+ label = "[OH] + C[CH]C=CO <=> CCC=CO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1461098926798123,B_g=-4.4733757904328915,E_g=0.6718072211816775,L_g=0.548934071874045,A_g=0.6718878562277569,K_g=-1.4418865721580165,S_h=-0.756408045436503,B_h=-9.412697529406591,E_h=0.6453442651501446,L_h=0.9255877025699506,A_h=2.4346872508645667,K_h=-4.232430942288722,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3259999999999998, MAE_h(kcal/mol): 0.963)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.423, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3259999999999998, MAE_h(kcal/mol): 0.963)"""),
+)
+
+entry(
+ index = 1395,
+ label = "CC(=O)OO + CC[C]=O <=> CCC=O + CC(=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0848427293930639,B_g=-0.3969076881793196,E_g=-0.29892144627530326,L_g=0.11508087167286249,A_g=0.8035355646405817,K_g=-0.13325307887567958,S_h=0.23479459326592678,B_h=-0.8740765690426427,E_h=-0.24405296264759604,L_h=0.07667659836283466,A_h=1.2683159702426055,K_h=-0.8458836247497686,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.157)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.149, MAE_g(kcal/mol): 0.098, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.233, MAE_h(kcal/mol): 0.157)"""),
+)
+
+entry(
+ index = 1396,
+ label = "CCOO + CC[C]=O <=> CCC=O + CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.29892144627530326,B_g=-2.8813101101812424,E_g=-0.18557789332251648,L_g=0.39904818212979265,A_g=0.7740744509866399,K_g=-1.076360577821077,S_h=0.28842422936750406,B_h=-5.637804499490211,E_h=-0.10971497587921095,L_h=0.5700531234881298,A_h=1.728089672528968,K_h=-2.8609460958168103,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.568)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.318, MAE_g(kcal/mol): 0.23600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.568)"""),
+)
+
+entry(
+ index = 1397,
+ label = "CCO + CC[C]=O <=> CCC=O + CC[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12708083262123343,B_g=-1.9437224466629208,E_g=-0.1733726795295796,L_g=0.2941126653454734,A_g=0.5844501444426812,K_g=-0.3697849908616821,S_h=0.42182391741787356,B_h=-4.1922966807173525,E_h=0.04453253681206698,L_h=0.4158202717143209,A_h=1.1458533266241049,K_h=-1.7536069993837509,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.409)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22699999999999998, MAE_g(kcal/mol): 0.157, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.409)"""),
+)
+
+entry(
+ index = 1398,
+ label = "COO + CC[C]=O <=> CCC=O + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13183830033992175,B_g=-2.856716421127006,E_g=-0.018971227204877258,L_g=0.33526586068093756,A_g=0.7836260387176889,K_g=-0.5957683727287441,S_h=0.5275437932867839,B_h=-5.72583597843278,E_h=0.022247942259197247,L_h=0.4897039652993123,A_h=1.8437569809005905,K_h=-2.2658887775853125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.601)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7759999999999999, MAE_h(kcal/mol): 0.601)"""),
+)
+
+entry(
+ index = 1399,
+ label = "CC + CC[C]=O <=> CCC=O + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07197777431402233,B_g=-0.12406068362262083,E_g=-0.07154527724868703,L_g=0.02332551969316825,A_g=0.32917424947257085,K_g=0.5109403042531491,S_h=0.31589145824566295,B_h=-0.2970741706742101,E_h=0.06977863669367335,L_h=0.035611368532184585,A_h=0.3257142729498884,K_h=-0.24410427585873753,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.128, MAE_h(kcal/mol): 0.10400000000000001)"""),
+)
+
+entry(
+ index = 1400,
+ label = "CCC + CC[C]=O <=> CCC=O + C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0935439839109114,B_g=-0.2101202691656112,E_g=-0.17880454945184157,L_g=0.039518503037671286,A_g=0.5211443028115684,K_g=0.22586609452730994,S_h=0.35668546110313665,B_h=-0.4104690368381383,E_h=-0.03443116467593063,L_h=0.02697608814294757,A_h=0.5406359925865949,K_h=-0.5030014174436892,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.10400000000000001, MAE_h(kcal/mol): 0.083)"""),
+)
+
+entry(
+ index = 1401,
+ label = "CO + CC[C]=O <=> CCC=O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15583089177792922,B_g=-2.116303436649175,E_g=-0.10267040503535968,L_g=0.30856099951116633,A_g=0.5362450478046314,K_g=-0.26684335885314603,S_h=0.4569734670497849,B_h=-4.538990726565371,E_h=0.08139008332911599,L_h=0.43957095801408996,A_h=1.244821849998544,K_h=-1.7673442790521974,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.45899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23600000000000002, MAE_g(kcal/mol): 0.174, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.604, MAE_h(kcal/mol): 0.45899999999999996)"""),
+)
+
+entry(
+ index = 1402,
+ label = "C=CC + CC[C]=O <=> CCC=O + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.032957742470296814,B_g=-0.1738271679711184,E_g=-0.1820519426712236,L_g=0.07610482258154394,A_g=0.41656064804650506,K_g=0.15163786938179713,S_h=0.14818522331784922,B_h=-0.25440357038070527,E_h=-0.022145315836914297,L_h=0.09748044025133606,A_h=0.39467922872403266,K_h=-0.6837558689189069,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.08199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.111, MAE_h(kcal/mol): 0.08199999999999999)"""),
+)
+
+entry(
+ index = 1403,
+ label = "CCC + CC[C]=O <=> CCC=O + [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07265217651759602,B_g=-0.15436480003102987,E_g=-0.19201403609140452,L_g=0.05464856986567232,A_g=0.4820509663804978,K_g=0.3521552376052177,S_h=0.32000384559571554,B_h=-0.3101223872216141,E_h=-0.046174559568594224,L_h=0.06027836217376572,A_h=0.4864858939148683,K_h=-0.33272219150006715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.077)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.102, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.077)"""),
+)
+
+entry(
+ index = 1404,
+ label = "C + CC[C]=O <=> CCC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08557577526651357,B_g=-0.08350858590338553,E_g=-0.06167114933332008,L_g=0.02812697016426354,A_g=0.2486858125677979,K_g=0.7310226668389411,S_h=0.272348533362753,B_h=-0.16895974337141265,E_h=0.11321893515430033,L_h=0.07166256458843898,A_h=0.1816707588170298,K_h=-0.16200313803237534,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.201, MAE_h(kcal/mol): 0.136)"""),
+)
+
+entry(
+ index = 1405,
+ label = "C=C + CC[C]=O <=> CCC=O + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.004486240745511933,B_g=-0.08647009123212215,E_g=-0.17480211898280643,L_g=0.08333998535249211,A_g=0.32375704046777787,K_g=0.42724112642266665,S_h=0.17626088027097128,B_h=-0.13708690879382132,E_h=-0.005402548087324011,L_h=0.09095633197763409,A_h=0.38100059272546194,K_h=-0.3337557861816312,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.071)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.1, MAE_h(kcal/mol): 0.071)"""),
+)
+
+entry(
+ index = 1406,
+ label = "[H][H] + CC[C]=O <=> CCC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12107718691768071,B_g=0.06134860914900223,E_g=-0.07005719412558421,L_g=0.05524966748190104,A_g=0.13351697539012147,K_g=1.4736861021482628,S_h=0.2769227396130789,B_h=0.10439306283796639,E_h=0.1970940439944107,L_h=0.0637896519075896,A_h=0.08007793121564111,K_h=0.6436949119348829,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11800000000000001)"""),
+)
+
+entry(
+ index = 1407,
+ label = "O + CC[C]=O <=> CCC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4642232907382021,B_g=-2.378902459895047,E_g=-0.018172207202817127,L_g=0.3499560999848687,A_g=0.7480513224791768,K_g=-0.29736738902358995,S_h=-0.09102963656497905,B_h=-5.119519075585096,E_h=0.32243755789556844,L_h=0.43709326296183004,A_h=1.3692563870166239,K_h=-1.7658342045528914,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.745, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.321, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.745, MAE_h(kcal/mol): 0.5579999999999999)"""),
+)
+
+entry(
+ index = 1408,
+ label = "OO + CC[C]=O <=> CCC=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18130423588030498,B_g=-2.5505231597870823,E_g=-0.049121403979861866,L_g=0.30101062701463477,A_g=0.6605622974829596,K_g=-0.3578729954181251,S_h=0.543810081218632,B_h=-5.407444833758655,E_h=-0.0822477470010521,L_h=0.42372250623010826,A_h=1.6949120162966365,K_h=-2.0004162145155178,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.23199999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.586)"""),
+)
+
+entry(
+ index = 1409,
+ label = "[O]O + CC[C]=O <=> CCC=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8347853102257408,B_g=-4.926449453435923,E_g=0.13895617577111796,L_g=0.6417816622051792,A_g=0.7688844862026161,K_g=-1.91366023539275,S_h=-0.34585837355228516,B_h=-8.122192260574666,E_h=0.19989427923098838,L_h=0.7901721383675943,A_h=2.1032332287255673,K_h=-3.9826602218282185,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.195, MAE_h(kcal/mol): 0.965)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.47, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.195, MAE_h(kcal/mol): 0.965)"""),
+)
+
+entry(
+ index = 1410,
+ label = "[OH] + CC[C]=O <=> CCC=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10139490521555727,B_g=-2.83285577794622,E_g=0.20548741924540928,L_g=0.28181215558898814,A_g=0.9759259626997387,K_g=-0.2755446133709935,S_h=0.6002985962266629,B_h=-5.795563301915312,E_h=0.1905039615920982,L_h=0.42979212606227146,A_h=2.2463677659753483,K_h=-1.9385031600439593,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.66)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36700000000000005, MAE_g(kcal/mol): 0.28600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.851, MAE_h(kcal/mol): 0.66)"""),
+)
+
+entry(
+ index = 1411,
+ label = "CCCC(O)OO + [O]O <=> CCCC(O)O[O] + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.7031441214554761,B_g=-3.6605305431994988,E_g=-0.27805163025819135,L_g=0.8342575171968571,A_g=0.5257111786031597,K_g=-2.168437659168915,S_h=-1.5261721866872588,B_h=-7.788868971458368,E_h=-0.49891835192857464,L_h=1.2209978591114299,A_h=2.455916259359669,K_h=-4.678137494263585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.462, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.794)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.462, MAE_g(kcal/mol): 0.332, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.122, MAE_h(kcal/mol): 0.794)"""),
+)
+
+entry(
+ index = 1412,
+ label = "CCCC(O)OO + [O][O] <=> CCCC(O)O[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7863456389081872,B_g=-1.327318832596569,E_g=-0.4409784060911133,L_g=0.45087452538268374,A_g=0.3427136067551861,K_g=-0.39646786065524986,S_h=-0.8271396417656609,B_h=-2.922646566985069,E_h=-0.4884504568557134,L_h=0.7692583395980757,A_h=0.941978608300285,K_h=-2.227821705377072,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.447)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.213, MAE_g(kcal/mol): 0.14300000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.606, MAE_h(kcal/mol): 0.447)"""),
+)
+
+entry(
+ index = 1413,
+ label = "CC + C[CH]CC <=> CCCC + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.014763543891276197,B_g=-0.06823190990069455,E_g=-0.18971227204877256,L_g=0.07077557908156488,A_g=0.31086276355379827,K_g=0.013143512510952445,S_h=0.051914308757705085,B_h=0.07642736276586178,E_h=0.041021247078243096,L_h=0.12877416858890214,A_h=0.2424842444784138,K_h=-1.1626767294197748,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.242, MAE_h(kcal/mol): 0.149)"""),
+)
+
+entry(
+ index = 1414,
+ label = "CC + [CH2]CCC <=> CCCC + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01738051765949149,B_g=-0.11445778268043026,E_g=-0.21453320532377812,L_g=0.08916770004641691,A_g=0.3339976913198696,K_g=0.1747434753129305,S_h=0.07772485396186768,B_h=-0.03669627642489009,E_h=-0.013040886088669492,L_h=0.13486577979726885,A_h=0.2871267381714982,K_h=-0.8260693947904244,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.205, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.205, MAE_h(kcal/mol): 0.12300000000000001)"""),
+)
+
+entry(
+ index = 1415,
+ label = "CO + C[CH]CC <=> CCCC + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20520153135476396,B_g=-2.191316020879279,E_g=0.09552320776922547,L_g=0.18741783846487514,A_g=0.19715268766428667,K_g=-0.3120429674100522,S_h=0.846213495392821,B_h=-4.7150463539917755,E_h=0.30842172079521085,L_h=0.3409982794113139,A_h=0.5564771139118421,K_h=-2.1101898340646046,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.496)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.649, MAE_h(kcal/mol): 0.496)"""),
+)
+
+entry(
+ index = 1416,
+ label = "CO + [CH2]CCC <=> CCCC + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18345206028951244,B_g=-1.9476882248382834,E_g=0.011648098929115133,L_g=0.25873587149279276,A_g=-0.05255938912634078,K_g=-0.5027741732229198,S_h=0.4044800520520547,B_h=-4.392212951324545,E_h=0.14766476074769996,L_h=0.4260022788965367,A_h=0.35269769155157044,K_h=-2.35119332587865,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.523)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.354, MAE_g(kcal/mol): 0.259, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.523)"""),
+)
+
+entry(
+ index = 1417,
+ label = "C=CC + C[CH]CC <=> CCCC + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08056907195085238,B_g=-0.10701003660618169,E_g=-0.22429737635812766,L_g=0.059904508778306394,A_g=0.4794853058234241,K_g=-0.054523952067185875,S_h=0.13275460768173383,B_h=0.004801450471095287,E_h=-0.018546060598276452,L_h=0.12352556013500257,A_h=0.38968718632584043,K_h=-1.206564185863206,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11599999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.11599999999999999)"""),
+)
+
+entry(
+ index = 1418,
+ label = "C=CC + [CH2]CCC <=> CCCC + [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.018685339314231893,B_g=-0.09600701804570226,E_g=-0.18031462395114795,L_g=0.06171513208572706,A_g=0.3840354026415435,K_g=0.003122775420895561,S_h=0.11712606965978703,B_h=-0.020781850512297924,E_h=0.01532065875509794,L_h=0.1024284998971213,A_h=0.2885928299183975,K_h=-1.037655755702935,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.10300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10099999999999999, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16399999999999998, MAE_h(kcal/mol): 0.10300000000000001)"""),
+)
+
+entry(
+ index = 1419,
+ label = "CCCC + C[CH]CC <=> CCCC + [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11600450947340904,B_g=-0.013378087190456335,E_g=-0.3860879310872026,L_g=0.07862650038621076,A_g=0.24363512649972974,K_g=0.04951724875152468,S_h=0.18994684672827644,B_h=0.10632097348513901,E_h=-0.13768800641005005,L_h=0.13004233794997008,A_h=0.16896707383014714,K_h=-0.9098198858320482,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.262, MAE_h(kcal/mol): 0.183)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.124, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.262, MAE_h(kcal/mol): 0.183)"""),
+)
+
+entry(
+ index = 1420,
+ label = "C + C[CH]CC <=> CCCC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.011933986819760503,B_g=-0.07751227065856729,E_g=-0.1957599005047323,L_g=0.08674131820529853,A_g=0.26290690251272136,K_g=0.27014939574240404,S_h=0.005160642949085622,B_h=0.09904182796178385,E_h=0.05189231738150158,L_h=0.1787972189931071,A_h=0.19348745829703837,K_h=-0.9943547359582633,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33899999999999997, MAE_h(kcal/mol): 0.203)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.047, MAE_g(kcal/mol): 0.036000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33899999999999997, MAE_h(kcal/mol): 0.203)"""),
+)
+
+entry(
+ index = 1421,
+ label = "C + [CH2]CCC <=> CCCC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04725946746129972,B_g=-0.08825872316333933,E_g=-0.18712462011549527,L_g=0.09870462685999701,A_g=0.25030584394812166,K_g=0.3556591968803071,S_h=-0.00015393963342442908,B_h=0.02493822061475751,E_h=0.01480019618494868,L_h=0.17731646632873882,A_h=0.19501952417254814,K_h=-0.7934195315869764,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.17600000000000002)"""),
+)
+
+entry(
+ index = 1422,
+ label = "C=C + C[CH]CC <=> CCCC + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01864868702055941,B_g=-0.08074500296048029,E_g=-0.2252430055348777,L_g=0.08346460315097853,A_g=0.35282230935005693,K_g=0.10333014632146438,S_h=0.04966385792621462,B_h=0.0577273625341609,E_h=-0.004288318359680524,L_h=0.13978451760811608,A_h=0.31504112503246134,K_h=-1.0446490133356445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.075, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21600000000000003, MAE_h(kcal/mol): 0.13)"""),
+)
+
+entry(
+ index = 1423,
+ label = "C=C + [CH2]CCC <=> CCCC + [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04650443021164657,B_g=-0.08706385838961637,E_g=-0.19084116269388507,L_g=0.09388118501269825,A_g=0.3366439869230229,K_g=0.2863277181694381,S_h=0.035266836971663246,B_h=-0.010247981310826278,E_h=0.004816111388564281,L_h=0.14324449413079848,A_h=0.3190435555014965,K_h=-0.7222334468162797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.071, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11)"""),
+)
+
+entry(
+ index = 1424,
+ label = "[H][H] + C[CH]CC <=> CCCC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07394233725486743,B_g=0.008078165525415277,E_g=-0.051195923801724406,L_g=0.05618063574118211,A_g=0.1282756973949564,K_g=1.2164749660722454,S_h=0.16199580757364088,B_h=0.08910172591780645,E_h=0.212627286052809,L_h=0.07693316441854205,A_h=0.1069587233950402,K_h=0.15107342405924087,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.127)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.046, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.127)"""),
+)
+
+entry(
+ index = 1425,
+ label = "[H][H] + [CH2]CCC <=> CCCC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04702489278179583,B_g=-0.009170403876855275,E_g=-0.054619248030734334,L_g=0.08710784114202336,A_g=0.12579800234269653,K_g=1.263866381790766,S_h=0.0666192089791053,B_h=0.05302853848534857,E_h=0.1525834985585472,L_h=0.1208939254493183,A_h=0.12009490544725816,K_h=0.224641907918649,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.196, MAE_h(kcal/mol): 0.126)"""),
+)
+
+entry(
+ index = 1426,
+ label = "O + C[CH]CC <=> CCCC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.055645512253563865,B_g=-2.188339854633073,E_g=-0.04843234085881919,L_g=0.19689612160857928,A_g=-0.3630043165322727,K_g=-0.15452607012318878,S_h=0.5053838165324006,B_h=-4.978825581093902,E_h=0.21145441265528955,L_h=0.24459541659394876,A_h=-0.21045747026739803,K_h=-1.8538583530367265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.56)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6940000000000001, MAE_h(kcal/mol): 0.56)"""),
+)
+
+entry(
+ index = 1427,
+ label = "O + [CH2]CCC <=> CCCC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25202117129199386,B_g=-1.8798888120029245,E_g=0.2664768359164212,L_g=0.14207895119201353,A_g=-0.8636233348872505,K_g=0.2520285017507284,S_h=0.3413428109718352,B_h=-4.596402879373948,E_h=0.4681963993722993,L_h=0.20344222125848474,A_h=-0.7185682174490313,K_h=-1.3765648543749174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.708, MAE_h(kcal/mol): 0.589)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.708, MAE_h(kcal/mol): 0.589)"""),
+)
+
+entry(
+ index = 1428,
+ label = "[O]O + C[CH]CC <=> CCCC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4925261919120935,B_g=-5.006666663367521,E_g=0.3315933008549547,L_g=0.5105737813164243,A_g=0.8959140056127081,K_g=-1.711434870284192,S_h=-0.01894190536993927,B_h=-8.302089048377946,E_h=0.4012839720438141,L_h=0.6957191775736054,A_h=2.0920176268617876,K_h=-3.9903425425819705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.484, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.183, MAE_h(kcal/mol): 0.941)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.606, MAE_g(kcal/mol): 0.484, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.183, MAE_h(kcal/mol): 0.941)"""),
+)
+
+entry(
+ index = 1429,
+ label = "[O]O + [CH2]CCC <=> CCCC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6201641393971488,B_g=-5.0045848130869235,E_g=0.31120729511431955,L_g=0.5438174116773664,A_g=0.8606618295585138,K_g=-1.7606589006863367,S_h=-0.11482430561715509,B_h=-8.332422486621292,E_h=0.3413428109718352,L_h=0.7191033409366496,A_h=2.0924794457620606,K_h=-3.97332121740047,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.187, MAE_h(kcal/mol): 0.951)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.596, MAE_g(kcal/mol): 0.47600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.187, MAE_h(kcal/mol): 0.951)"""),
+)
+
+entry(
+ index = 1430,
+ label = "[OH] + C[CH]CC <=> CCCC + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1059031373372727,B_g=-3.0427341419735923,E_g=0.31296660521059877,L_g=0.20111846583964932,A_g=0.9139982473107113,K_g=-0.08196185911040672,S_h=0.7978837809562848,B_h=-6.183630456860829,E_h=0.3094113327243679,L_h=0.38450455200055134,A_h=1.9931443994508973,K_h=-2.05411915520444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40700000000000003, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.669)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40700000000000003, MAE_g(kcal/mol): 0.32, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.669)"""),
+)
+
+entry(
+ index = 1431,
+ label = "[OH] + [CH2]CCC <=> CCCC + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.042597295706159874,B_g=-3.026130652939958,E_g=0.26668208876098715,L_g=0.25487271973971304,A_g=0.8151616721934933,K_g=-1.8574942605690372,S_h=0.6384756253159213,B_h=-6.126101016712499,E_h=0.24515253145777055,L_h=0.4525825222678214,A_h=1.8993878322366855,K_h=-3.8291970682215313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.65)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.828, MAE_h(kcal/mol): 0.65)"""),
+)
+
+entry(
+ index = 1432,
+ label = "COO + CCC[C]=O <=> CCCC=O + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3435786008858567,B_g=-2.847377416699257,E_g=-0.14049557210536226,L_g=0.40321188269098673,A_g=0.6199588865525828,K_g=-1.0759354112144761,S_h=0.2714175651034719,B_h=-5.649086075482601,E_h=-0.07282810752722393,L_h=0.5626200383313502,A_h=1.642074069738385,K_h=-2.881178161924021,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.599)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.242, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.768, MAE_h(kcal/mol): 0.599)"""),
+)
+
+entry(
+ index = 1433,
+ label = "CO + CCC[C]=O <=> CCCC=O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09902716704431488,B_g=-2.121640010607888,E_g=-0.07606083982913694,L_g=0.2813063539363079,A_g=0.6059137276172873,K_g=-0.2521311281730113,S_h=0.5439566903933218,B_h=-4.573275282066612,E_h=0.1228291665552254,L_h=0.3945106281731392,A_h=1.3201643048717,K_h=-1.6835204834232287,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.47100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.242, MAE_g(kcal/mol): 0.18, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.613, MAE_h(kcal/mol): 0.47100000000000003)"""),
+)
+
+entry(
+ index = 1434,
+ label = "C + CCC[C]=O <=> CCCC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09754641437994654,B_g=-0.04437126671990805,E_g=-0.07444813890754769,L_g=0.025202117129199387,A_g=0.2505037663339531,K_g=0.7059598284256972,S_h=0.27965700072104616,B_h=-0.11174551294866653,E_h=0.11398863332142248,L_h=0.06494053392890557,A_h=0.17785158981635701,K_h=-0.16032446298217562,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19399999999999998, MAE_h(kcal/mol): 0.131)"""),
+)
+
+entry(
+ index = 1435,
+ label = "[H][H] + CCC[C]=O <=> CCCC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15170384351040758,B_g=0.082482321680556,E_g=-0.071618581836032,L_g=0.04484041607891584,A_g=0.15091948442581646,K_g=1.4678950397480104,S_h=0.31344308502834106,B_h=0.11802038562539562,E_h=0.2024452788705932,L_h=0.04902610801631341,A_h=0.07672791157397614,K_h=0.639237993024309,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17, MAE_h(kcal/mol): 0.114)"""),
+)
+
+entry(
+ index = 1436,
+ label = "O + CCC[C]=O <=> CCCC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.33574967095741426,B_g=-2.2984433448252126,E_g=-0.05749278785465701,L_g=0.31451333200357756,A_g=0.5941996545595616,K_g=-0.3805974174950646,S_h=0.09889521878709392,B_h=-5.066871720953942,E_h=0.3014211327037666,L_h=0.39525100450532336,A_h=1.3412833564857851,K_h=-1.9860851676895765,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.727, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.309, MAE_g(kcal/mol): 0.228, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.727, MAE_h(kcal/mol): 0.55)"""),
+)
+
+entry(
+ index = 1437,
+ label = "O + CC[CH]C=O <=> CCCC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7363225885039821,B_g=-2.694625317589817,E_g=-0.22640121801492818,L_g=0.46268389440395774,A_g=-1.8010277369372094,K_g=-1.1234734361076868,S_h=0.039129988724742965,B_h=-6.7700378337856195,E_h=-0.007198510477275683,L_h=0.6709862098034137,A_h=-1.593370501906389,K_h=-3.595956532207318,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.564, MAE_g(kcal/mol): 0.428, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.848)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.564, MAE_g(kcal/mol): 0.428, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.097, MAE_h(kcal/mol): 0.848)"""),
+)
+
+entry(
+ index = 1438,
+ label = "O + C[CH]CC=O <=> CCCC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34520596272491494,B_g=-2.9140772607244423,E_g=2.102668783403011,L_g=-0.2748188979562784,A_g=-2.354367414510687,K_g=1.302996370515509,S_h=0.6202447744432282,B_h=-7.521145957557083,E_h=2.202802849716235,L_h=-0.055542885831280905,A_h=-1.5335392977154276,K_h=-1.053555520698058,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.95, MAE_g(kcal/mol): 0.636, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.359, MAE_h(kcal/mol): 0.986)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.95, MAE_g(kcal/mol): 0.636, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.359, MAE_h(kcal/mol): 0.986)"""),
+)
+
+entry(
+ index = 1439,
+ label = "O + [CH2]CCC=O <=> CCCC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7543115342384369,B_g=-2.5379001098462792,E_g=0.02271709161820503,L_g=0.2778390469548909,A_g=-1.5009260868056524,K_g=0.06908957357263067,S_h=0.15748024499319094,B_h=-7.201039485539083,E_h=0.1284809502395223,L_h=0.5095621780110637,A_h=-0.6195263894872475,K_h=-2.394633624339277,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9570000000000001, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3319999999999999, MAE_h(kcal/mol): 0.9990000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.9570000000000001, MAE_g(kcal/mol): 0.628, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3319999999999999, MAE_h(kcal/mol): 0.9990000000000001)"""),
+)
+
+entry(
+ index = 1440,
+ label = "OO + CCC[C]=O <=> CCCC=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34305080785697295,B_g=-2.3424041058559886,E_g=-0.17259565090372297,L_g=0.33685657022632326,A_g=0.45526547016464725,K_g=-0.6946342696808999,S_h=0.3172989063226863,B_h=-5.1338134701173646,E_h=-0.18279964946214225,L_h=0.46941325552222574,A_h=1.4368798688423554,K_h=-2.474432998123007,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.5670000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.282, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7120000000000001, MAE_h(kcal/mol): 0.5670000000000001)"""),
+)
+
+entry(
+ index = 1441,
+ label = "[O]O + CCC[C]=O <=> CCCC=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7769919735629695,B_g=-4.9165533341443535,E_g=0.1484491198322911,L_g=0.6234042021577961,A_g=0.7989980106839284,K_g=-1.88977760083576,S_h=-0.2724145074913635,B_h=-8.128892299857995,E_h=0.21945194313462535,L_h=0.7619718636159859,A_h=2.1083278975460424,K_h=-3.9081974220032016,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.473, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.971)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.473, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.202, MAE_h(kcal/mol): 0.971)"""),
+)
+
+entry(
+ index = 1442,
+ label = "[OH] + CCC[C]=O <=> CCCC=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12569537592041358,B_g=-2.9542481745894835,E_g=0.20423391080181036,L_g=0.29475041525537465,A_g=0.9674812742375987,K_g=0.30973387290868576,S_h=0.5542853067502276,B_h=-5.982050172120906,E_h=0.2341128606036186,L_h=0.45253853951541445,A_h=2.2747879544889917,K_h=-1.3367458025291314,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.6729999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.3, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.862, MAE_h(kcal/mol): 0.6729999999999999)"""),
+)
+
+entry(
+ index = 1443,
+ label = "COO + CCCC[O] <=> CCCCO + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.77611231851483,B_g=-2.687104266928223,E_g=-0.22234014387601703,L_g=0.5318027898115264,A_g=0.06390693924734155,K_g=-1.6235133482226394,S_h=-0.4264274455031375,B_h=-5.080484382823902,E_h=-0.04984711939457703,L_h=0.7269102794888884,A_h=0.9949558335744919,K_h=-3.827415766749049,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.562)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.741, MAE_h(kcal/mol): 0.562)"""),
+)
+
+entry(
+ index = 1444,
+ label = "CC + CCCC[O] <=> CCCCO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5679419513725947,B_g=0.4844187045517403,E_g=1.3172027995429636,L_g=-0.13313579153592767,A_g=-0.592520979509362,K_g=0.7105120432998197,S_h=-0.6151574360814874,B_h=0.6267468913407266,E_h=1.5600902192517745,L_h=-0.05831379923292063,A_h=-0.35017601374690366,K_h=-0.34824077264099657,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.315, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5529999999999999, MAE_h(kcal/mol): 0.335)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.315, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5529999999999999, MAE_h(kcal/mol): 0.335)"""),
+)
+
+entry(
+ index = 1445,
+ label = "CC + CCC[CH]O <=> CCCCO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24706578118747416,B_g=-1.0680111853224854,E_g=0.5240984776815705,L_g=-0.06353308585188223,A_g=-0.06436142768888034,K_g=0.2083243067756595,S_h=0.7328552815225653,B_h=-1.6295243243849267,E_h=0.7500452072549599,L_h=-0.08729843306912029,A_h=0.02438110575093577,K_h=-0.8217370936783368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.31, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.332)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.31, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.424, MAE_h(kcal/mol): 0.332)"""),
+)
+
+entry(
+ index = 1446,
+ label = "CO + CCCC[O] <=> CCCCO + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7602931885657863,B_g=-2.316996735882223,E_g=-0.4164653520829566,L_g=0.5489853850851866,A_g=-0.9985037756019882,K_g=-1.6548437288538782,S_h=-0.3431534342792559,B_h=-4.368051759335644,E_h=-0.057236221798949626,L_h=0.6634211763894133,A_h=-1.2359006817186615,K_h=-3.738563276428215,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.757, MAE_h(kcal/mol): 0.637)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.304, MAE_g(kcal/mol): 0.247, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.757, MAE_h(kcal/mol): 0.637)"""),
+)
+
+entry(
+ index = 1447,
+ label = "C + C[CH]CCO <=> CCCCO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13367824548228038,B_g=-0.333176679941606,E_g=-0.07933755488345694,L_g=0.10990556780630786,A_g=0.25120749037246476,K_g=0.28220800036065097,S_h=-0.1946383403183543,B_h=-0.8369697869286209,E_h=0.04986911077078052,L_h=0.31026166593756954,A_h=0.5081107471816334,K_h=-1.1449736715759653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.281)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.084, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.281)"""),
+)
+
+entry(
+ index = 1448,
+ label = "C + [CH2]CCCO <=> CCCCO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02600113713125952,B_g=0.44215127948863275,E_g=-0.11011082065087374,L_g=0.0379864371621615,A_g=-0.374315214359601,K_g=0.41408295299424525,S_h=0.07654465010561373,B_h=0.5605088662158152,E_h=0.11843822177326192,L_h=0.09874860961240399,A_h=-0.6412465387175611,K_h=-0.5595265847453926,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.529, MAE_h(kcal/mol): 0.321)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.441, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.529, MAE_h(kcal/mol): 0.321)"""),
+)
+
+entry(
+ index = 1449,
+ label = "C=O + CCCC[O] <=> CCCCO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8173974621075148,B_g=0.32205637404137455,E_g=-0.48680843409918617,L_g=0.3410129403287829,A_g=0.3068969853784356,K_g=-0.4841841298722364,S_h=-1.0436447404890186,B_h=0.9792173386715278,E_h=-0.1896902806725691,L_h=0.3489518271382427,A_h=0.8291775092938509,K_h=-1.447633651805862,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.26899999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.182, MAE_g(kcal/mol): 0.156, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.336, MAE_h(kcal/mol): 0.26899999999999996)"""),
+)
+
+entry(
+ index = 1450,
+ label = "C=O + CCC[CH]O <=> CCCCO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34887852255089774,B_g=-3.2774627611109084,E_g=-0.20127973593180826,L_g=0.4645898136749269,A_g=0.7630274496737534,K_g=-1.3669912752676645,S_h=0.2458855773312202,B_h=-5.574366709601876,E_h=-0.11941317278494996,L_h=0.5703023590851026,A_h=1.6140423955376695,K_h=-3.181015915541137,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7709999999999999, MAE_h(kcal/mol): 0.619)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.36200000000000004, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7709999999999999, MAE_h(kcal/mol): 0.619)"""),
+)
+
+entry(
+ index = 1451,
+ label = "C=O + CC[CH]CO <=> CCCCO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4897552785104538,B_g=-1.7478892415708436,E_g=-0.3086269736397768,L_g=0.37611850720828716,A_g=0.49906496110326454,K_g=-0.865947090306086,S_h=-0.0005131321114147635,B_h=-3.756647518126218,E_h=-0.368956649024684,L_h=0.5246336011691887,A_h=1.6618369864865878,K_h=-2.736584863386075,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.36700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.177, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.494, MAE_h(kcal/mol): 0.36700000000000005)"""),
+)
+
+entry(
+ index = 1452,
+ label = "C=O + C[CH]CCO <=> CCCCO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8545775488088816,B_g=-0.5500189797667505,E_g=-0.32438012946021005,L_g=0.3620660178142571,A_g=0.3099171343770482,K_g=-0.7723884454777057,S_h=-1.0615163988837213,B_h=-0.9718062448909517,E_h=-0.22648918351974212,L_h=0.4752629615923539,A_h=1.215140822582567,K_h=-2.2694000673191366,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.122, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.251, MAE_h(kcal/mol): 0.187)"""),
+)
+
+entry(
+ index = 1453,
+ label = "C=O + [CH2]CCCO <=> CCCCO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7517092213876906,B_g=-0.036234457524616806,E_g=-0.45132168336548806,L_g=0.34107158399865883,A_g=0.13340701850910403,K_g=-0.8223675131295035,S_h=-0.9360922499364842,B_h=0.3997152538746318,E_h=-0.21252465963052602,L_h=0.34367389684940514,A_h=0.5135792693975679,K_h=-1.851512606241688,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.237)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.157, MAE_g(kcal/mol): 0.131, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.285, MAE_h(kcal/mol): 0.237)"""),
+)
+
+entry(
+ index = 1454,
+ label = "[H][H] + CCCC[O] <=> CCCCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6011929121922714,B_g=-0.1241119968337623,E_g=-0.23626801547156062,L_g=0.2627822847142349,A_g=-0.2278673097618275,K_g=0.4273510833036841,S_h=-0.6041250956860701,B_h=0.0536076447253738,E_h=0.008877185527475408,L_h=0.2588678197500137,A_h=-0.24281411512146614,K_h=-0.7694122792314999,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.254, MAE_h(kcal/mol): 0.187)"""),
+)
+
+entry(
+ index = 1455,
+ label = "[H][H] + CCC[CH]O <=> CCCCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.146469895973977,B_g=0.020320031612024635,E_g=-0.0021478244092075103,L_g=0.046401803789363615,A_g=0.13462387465903047,K_g=1.3643376492057768,S_h=0.23399557326386666,B_h=0.1034767554961543,E_h=0.3370764839883582,L_h=0.06653857393302584,A_h=0.08828804499827732,K_h=0.4137824041861308,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.17300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.06, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.17300000000000001)"""),
+)
+
+entry(
+ index = 1456,
+ label = "[H][H] + CC[CH]CO <=> CCCCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2890693097361398,B_g=-0.6530339163626316,E_g=-0.23428146115451204,L_g=0.10519208284002651,A_g=-0.008122148277822257,K_g=0.7944971090209473,S_h=0.836529959404551,B_h=-1.1329663801688599,E_h=-0.0475233639757416,L_h=0.0896148580292212,A_h=-0.3629163510274588,K_h=-0.3868063160431832,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.212)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.08900000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.268, MAE_h(kcal/mol): 0.212)"""),
+)
+
+entry(
+ index = 1457,
+ label = "[H][H] + C[CH]CCO <=> CCCCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15177714809775256,B_g=1.977911706200613,E_g=-0.0946508831798204,L_g=-0.05568949500597085,A_g=-0.38918138467316016,K_g=1.6300081346614033,S_h=-0.6781847202806894,B_h=3.901871236115331,E_h=0.252849513128992,L_h=-0.09418173382081259,A_h=-0.8096564976838865,K_h=1.0942175752983108,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.43200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.209, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.573, MAE_h(kcal/mol): 0.43200000000000005)"""),
+)
+
+entry(
+ index = 1458,
+ label = "[H][H] + [CH2]CCCO <=> CCCCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.012307840215219829,B_g=0.06724229797153751,E_g=-0.12974178914185572,L_g=0.0867999618751745,A_g=0.08957820573554873,K_g=0.9772747671068861,S_h=0.10532403109724747,B_h=0.26333206911932217,E_h=0.10470827256354977,L_h=0.09502473657527971,A_h=-0.08207181599142417,K_h=0.08041513231742795,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.183, MAE_h(kcal/mol): 0.122)"""),
+)
+
+entry(
+ index = 1459,
+ label = "O + CCCC[O] <=> CCCCO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9565588907231988,B_g=-2.0620873638488377,E_g=-0.5406140012103914,L_g=0.5366115707413562,A_g=-1.7450963367930004,K_g=-1.3749301620771246,S_h=-0.4981193319265145,B_h=-4.266693506413759,E_h=-0.21735543193655935,L_h=0.5081913822277128,A_h=-2.1405745855190927,K_h=-3.200346335224004,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.297, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.728, MAE_h(kcal/mol): 0.606)"""),
+)
+
+entry(
+ index = 1460,
+ label = "O + CCC[CH]O <=> CCCCO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9499248255684792,B_g=-4.469475986386139,E_g=0.09715056960828374,L_g=0.22681905416279446,A_g=0.29505829452222354,K_g=-0.7496273711070937,S_h=2.3739177479555895,B_h=-8.507532484870948,E_h=0.7417397975087752,L_h=0.20547275832794032,A_h=0.751877821938584,K_h=-2.839240607503966,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5379999999999999, MAE_g(kcal/mol): 0.431, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.006)"""),
+)
+
+entry(
+ index = 1461,
+ label = "O + CC[CH]CO <=> CCCCO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5846480668285127,B_g=-1.5495710109677718,E_g=0.7794916599914329,L_g=0.14747416882060305,A_g=-1.9384665077502867,K_g=0.3380587654587807,S_h=0.2634346955416051,B_h=-5.514506183575977,E_h=1.0095361159974057,L_h=0.29392940387711103,A_h=-1.8609249152567815,K_h=-1.8254894777342248,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46399999999999997, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.882, MAE_h(kcal/mol): 0.695)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46399999999999997, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.882, MAE_h(kcal/mol): 0.695)"""),
+)
+
+entry(
+ index = 1462,
+ label = "O + C[CH]CCO <=> CCCCO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.062330890619424775,B_g=-3.4814547667744806,E_g=-0.2229045891985733,L_g=0.4016578254392734,A_g=-1.0938290609853825,K_g=-1.093968339701338,S_h=0.9396841747163874,B_h=-7.681338472282039,E_h=-0.021133712531553762,L_h=0.5002598258769875,A_h=-1.2247583844422265,K_h=-3.206115406248053,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.33399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.036, MAE_h(kcal/mol): 0.804)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41600000000000004, MAE_g(kcal/mol): 0.33399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.036, MAE_h(kcal/mol): 0.804)"""),
+)
+
+entry(
+ index = 1463,
+ label = "O + [CH2]CCCO <=> CCCCO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4207023572314957,B_g=-1.3372662650992806,E_g=-0.1806078423005278,L_g=0.27161548748930336,A_g=-1.0778559914029144,K_g=-0.3252377931321461,S_h=0.03808906358444445,B_h=-3.503907961878244,E_h=0.1666726402462497,L_h=0.25853061864822685,A_h=-0.9978073820222111,K_h=-1.7966148007790428,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.462)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.249, MAE_g(kcal/mol): 0.19899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.462)"""),
+)
+
+entry(
+ index = 1464,
+ label = "OO + CCCC[O] <=> CCCCO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.1941024060145617,B_g=-0.4540266226385173,E_g=-0.4704101979101172,L_g=0.4585641765951707,A_g=-0.4719495942443615,K_g=-0.8768181606093444,S_h=-0.7612461482012707,B_h=-2.630615751920192,E_h=-0.4135624904240959,L_h=0.6105319166200203,A_h=0.49527511393752977,K_h=-2.9490655402641948,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.203, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.395, MAE_h(kcal/mol): 0.302)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.203, MAE_g(kcal/mol): 0.161, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.395, MAE_h(kcal/mol): 0.302)"""),
+)
+
+entry(
+ index = 1465,
+ label = "[O]O + CCCC[O] <=> CCCCO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.38664423513485,B_g=-5.0845674483390155,E_g=0.0009309682592810709,L_g=0.8171702178867454,A_g=0.2923973380016013,K_g=-2.787714813059189,S_h=-1.0627772377860547,B_h=-8.082666427078259,E_h=0.14230619541278292,L_h=0.9490451705203398,A_h=1.4245793590858702,K_h=-5.082155727415367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.216, MAE_h(kcal/mol): 0.973)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.216, MAE_h(kcal/mol): 0.973)"""),
+)
+
+entry(
+ index = 1466,
+ label = "[O]O + CCC[CH]O <=> CCCCO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2642043937087272,B_g=-7.5349858636478135,E_g=0.28637170092184505,L_g=0.722577978376801,A_g=0.946215613448824,K_g=-2.716228179480378,S_h=0.8466386619994218,B_h=-12.420560679180184,E_h=0.46676695991907247,L_h=0.8757259222579044,A_h=2.314980859730237,K_h=-5.443371412016422,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6990000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7930000000000001, MAE_h(kcal/mol): 1.449)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.879, MAE_g(kcal/mol): 0.6990000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7930000000000001, MAE_h(kcal/mol): 1.449)"""),
+)
+
+entry(
+ index = 1467,
+ label = "[O]O + CC[CH]CO <=> CCCCO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6409166680745088,B_g=-6.58009831751608,E_g=0.17870192302955867,L_g=0.728215101143629,A_g=0.8067902883186983,K_g=-2.6699656544069703,S_h=0.3408809920715619,B_h=-11.976672080971474,E_h=0.011171619111372853,L_h=1.0356692013858864,A_h=2.446995091079786,K_h=-5.647744601534188,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.753, MAE_g(kcal/mol): 0.593, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6380000000000001, MAE_h(kcal/mol): 1.2830000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.753, MAE_g(kcal/mol): 0.593, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6380000000000001, MAE_h(kcal/mol): 1.2830000000000001)"""),
+)
+
+entry(
+ index = 1468,
+ label = "[O]O + C[CH]CCO <=> CCCCO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8987802149778963,B_g=-5.333172625860735,E_g=0.28053665576918574,L_g=0.6598439125269789,A_g=0.7629614755451429,K_g=-2.2068639238551464,S_h=-0.6013981650368374,B_h=-9.18728592332082,E_h=0.25012991293849374,L_h=0.9524318424556771,A_h=2.3169820749647543,K_h=-4.807065602485912,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.496, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3030000000000002, MAE_h(kcal/mol): 0.996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.628, MAE_g(kcal/mol): 0.496, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3030000000000002, MAE_h(kcal/mol): 0.996)"""),
+)
+
+entry(
+ index = 1469,
+ label = "[O]O + [CH2]CCCO <=> CCCCO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8630515591059598,B_g=-5.139164704993547,E_g=0.11763920177120178,L_g=0.6610607686769054,A_g=0.5048706844209859,K_g=-2.4093678463956154,S_h=-0.3518326974208999,B_h=-8.471781837622808,E_h=0.14032697155446883,L_h=0.8154035773317317,A_h=1.6678992758600164,K_h=-4.572666853991648,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2109999999999999, MAE_h(kcal/mol): 0.985)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5920000000000001, MAE_g(kcal/mol): 0.479, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2109999999999999, MAE_h(kcal/mol): 0.985)"""),
+)
+
+entry(
+ index = 1470,
+ label = "[OH] + CCCC[O] <=> CCCCO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3838594716319156,B_g=-2.8768971740230755,E_g=0.1449671519334052,L_g=0.37946119639121767,A_g=0.6436875814761484,K_g=-0.6430425011075128,S_h=0.09761238850855702,B_h=-5.56230810498363,E_h=0.25301078322115095,L_h=0.5658601010919978,A_h=1.7416143688941144,K_h=-2.6022028938652837,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.584)"""),
+)
+
+entry(
+ index = 1471,
+ label = "[OH] + CCC[CH]O <=> CCCCO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9469559897810083,B_g=-4.34757045763146,E_g=0.22871031251629462,L_g=0.19030603920626682,A_g=1.169560030171467,K_g=-2.0583048471418373,S_h=2.099736599909212,B_h=-7.832800410654207,E_h=0.4178874610774489,L_h=0.30330506059853224,A_h=2.6362455442282857,K_h=-4.163473316973312,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.22, MAE_h(kcal/mol): 0.9059999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.575, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.22, MAE_h(kcal/mol): 0.9059999999999999)"""),
+)
+
+entry(
+ index = 1472,
+ label = "[OH] + CC[CH]CO <=> CCCCO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1510367717655684,B_g=-4.597348508550698,E_g=0.08695390150859893,L_g=0.47494775186677063,A_g=0.35063783264717696,K_g=-1.2216722613150037,S_h=1.0381395659794115,B_h=-9.680794396703336,E_h=-0.05539627665659097,L_h=0.749649362483297,A_h=1.584317385369286,K_h=-3.8591933053630916,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.29, MAE_h(kcal/mol): 1.008)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.522, MAE_g(kcal/mol): 0.40399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.29, MAE_h(kcal/mol): 1.008)"""),
+)
+
+entry(
+ index = 1473,
+ label = "[OH] + C[CH]CCO <=> CCCCO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.32069290871675826,B_g=-3.338444847323186,E_g=0.3318132146169896,L_g=0.34372521006054657,A_g=0.3845925175053652,K_g=-0.5556707634510474,S_h=0.2294653497659478,B_h=-7.043463944582345,E_h=0.32817730708467924,L_h=0.5984953033779767,A_h=1.7480211898280644,K_h=-2.7957050130797905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7120000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.382, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.935, MAE_h(kcal/mol): 0.7120000000000001)"""),
+)
+
+entry(
+ index = 1474,
+ label = "[OH] + [CH2]CCCO <=> CCCCO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3143593923701531,B_g=-3.0422649926145846,E_g=0.08269490498385638,L_g=0.3883017296250206,A_g=0.12855425482686725,K_g=-0.8580301948728297,S_h=0.24098883089657644,B_h=-5.916963029017311,E_h=0.1988093713382829,L_h=0.5415742913046104,A_h=1.0141982877525457,K_h=-2.724768163906067,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.632)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34600000000000003, MAE_g(kcal/mol): 0.278, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.632)"""),
+)
+
+entry(
+ index = 1475,
+ label = "CCCCOO + [CH]=O <=> CCCCO[O] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09380788042535328,B_g=-2.966556014804704,E_g=0.0037825167070002575,L_g=0.29191352772512447,A_g=0.9127227474909089,K_g=-0.2447786780623112,S_h=0.7948049882877962,B_h=-5.848342604803688,E_h=0.03766389697784364,L_h=0.4662611582663922,A_h=1.7391366738418546,K_h=-1.921701748624493,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35200000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.5920000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35200000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.5920000000000001)"""),
+)
+
+entry(
+ index = 1476,
+ label = "CCCCOO + C[C]=O <=> CCCCO[O] + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.035538063944839625,B_g=-2.953581102844644,E_g=-0.06925084366478959,L_g=0.32881505699458047,A_g=1.0624766889779405,K_g=-0.5647458713643543,S_h=0.674988640272449,B_h=-5.856098230144785,E_h=-0.061627166580913106,L_h=0.5006703315661193,A_h=2.034840048732714,K_h=-2.1901138256468213,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.785, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.785, MAE_h(kcal/mol): 0.603)"""),
+)
+
+entry(
+ index = 1477,
+ label = "CCCCOO + CC[C]=O <=> CCCCO[O] + CCC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14546562312735098,B_g=-3.1272103484299314,E_g=-0.11887804929733173,L_g=0.35255108237688054,A_g=0.935527804613928,K_g=-1.0828187119661685,S_h=0.5380336797358486,B_h=-6.003909600067176,E_h=-0.049194708567206834,L_h=0.5068718996555035,A_h=1.8350410654652738,K_h=-2.778001955235981,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.245, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.754, MAE_h(kcal/mol): 0.583)"""),
+)
+
+entry(
+ index = 1478,
+ label = "CCCCOO + [O][O] <=> CCCCO[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06518976952587846,B_g=-2.7119325306619637,E_g=-0.12557808858066163,L_g=0.34843869502682795,A_g=0.49065692493479685,K_g=-0.21470913633340605,S_h=0.5419041619476628,B_h=-5.093701199922199,E_h=0.07909564974521854,L_h=0.632537953740979,A_h=0.9720114977355176,K_h=-2.2514037911259477,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.319, MAE_g(kcal/mol): 0.233, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.6)"""),
+)
+
+entry(
+ index = 1479,
+ label = "CCCOO + [CH]=O <=> CCCO[O] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03051669971170944,B_g=-2.91920858183859,E_g=-0.015958408664999146,L_g=0.30856099951116633,A_g=0.914584684009471,K_g=-0.2360774235444637,S_h=0.7206647286470974,B_h=-5.79785773549921,E_h=0.004786789553626294,L_h=0.5114314449883604,A_h=1.744253334038533,K_h=-1.9985689389144248,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.583)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.583)"""),
+)
+
+entry(
+ index = 1480,
+ label = "CCCOO + C[C]=O <=> CCCO[O] + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11015480340328075,B_g=-3.0565080739357113,E_g=-0.18048322450204132,L_g=0.3724899301347113,A_g=0.9459590473931166,K_g=-0.889536506513696,S_h=0.5329903241265149,B_h=-5.8674897630181935,E_h=-0.10249447402573177,L_h=0.5581337975858384,A_h=1.7617584694965112,K_h=-2.71176393011107,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.763, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.261, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.763, MAE_h(kcal/mol): 0.586)"""),
+)
+
+entry(
+ index = 1481,
+ label = "CCCOO + CC[C]=O <=> CCCO[O] + CCC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10316154577057096,B_g=-3.092090120632958,E_g=-0.1705138006231259,L_g=0.3626744458892204,A_g=1.0326783742222116,K_g=-0.9760579109569597,S_h=0.5355120019311818,B_h=-5.915790155619791,E_h=-0.09796425052781287,L_h=0.5579138838238034,A_h=1.8773158209871157,K_h=-2.77839046954891,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.353, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.5870000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.353, MAE_g(kcal/mol): 0.264, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.764, MAE_h(kcal/mol): 0.5870000000000001)"""),
+)
+
+entry(
+ index = 1482,
+ label = "CCCOO + [O][O] <=> CCCO[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.037114112572756396,B_g=-2.662092741726121,E_g=-0.1156453169954187,L_g=0.34824077264099657,A_g=0.40565292544957404,K_g=-0.20207875593386837,S_h=0.5139457923342927,B_h=-5.055135656520012,E_h=0.07878777047836968,L_h=0.6328311720903589,A_h=0.9240629671531753,K_h=-2.2549590636121786,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.606)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.308, MAE_g(kcal/mol): 0.22899999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.759, MAE_h(kcal/mol): 0.606)"""),
+)
+
+entry(
+ index = 1483,
+ label = "CC + C[CH]O <=> CCO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5506420687591828,B_g=-1.6743354186289043,E_g=-0.04135844818002995,L_g=0.0633864766771923,A_g=0.449327798589705,K_g=-0.06400223521089,S_h=1.158417732895032,B_h=-2.403298226563452,E_h=0.22593939911465488,L_h=0.028654763193147297,A_h=0.6908810748088375,K_h=-1.2960690870114098,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.264, MAE_g(kcal/mol): 0.20800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.503, MAE_h(kcal/mol): 0.385)"""),
+)
+
+entry(
+ index = 1484,
+ label = "CC + [CH2]CO <=> CCO + C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07614880533395091,B_g=0.2944571969059948,E_g=-0.09252505014681636,L_g=0.04359423809405141,A_g=-0.007044570843851253,K_g=0.38913007146201867,S_h=-0.04647510837670858,B_h=0.5254692734649213,E_h=0.1363392020029027,L_h=0.07515186294605937,A_h=0.051884986922767086,K_h=-0.6885719803074711,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08900000000000001, MAE_g(kcal/mol): 0.068, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.134)"""),
+)
+
+entry(
+ index = 1485,
+ label = "C + C[CH]O <=> CCO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.056202627117385606,B_g=-0.3995393228650039,E_g=-0.005358565334917031,L_g=0.07159659045982851,A_g=0.3920989072494898,K_g=0.26691666344049103,S_h=0.023919286850662476,B_h=-0.559871116305914,E_h=0.1430099194512946,L_h=0.14674112294715339,A_h=0.7683420322562634,K_h=-0.9748630461832367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.16699999999999998)"""),
+)
+
+entry(
+ index = 1486,
+ label = "C + [CH2]CO <=> CCO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06408287025696947,B_g=-1.592219619885073,E_g=-0.03222469659684715,L_g=0.16589561162039304,A_g=0.4634242707361419,K_g=0.2801774632911954,S_h=0.6721004395310572,B_h=-3.7046452438636996,E_h=-0.05752944014832949,L_h=0.3754294440872445,A_h=1.082012361505374,K_h=-1.4582701474296165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.395)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.515, MAE_h(kcal/mol): 0.395)"""),
+)
+
+entry(
+ index = 1487,
+ label = "[H][H] + C[CH]O <=> CCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07120074568816569,B_g=0.04910674306239287,E_g=-0.033984006693126345,L_g=0.07839192570670689,A_g=0.005541826803279445,K_g=1.2024664594306225,S_h=0.09539858997073905,B_h=0.1976731502344359,E_h=0.3295700942442336,L_h=0.09668142024927595,A_h=-0.018846609406390817,K_h=0.16314668959495682,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29600000000000004, MAE_h(kcal/mol): 0.187)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.046, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29600000000000004, MAE_h(kcal/mol): 0.187)"""),
+)
+
+entry(
+ index = 1488,
+ label = "[H][H] + [CH2]CO <=> CCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22582211177490294,B_g=-0.7799681398091752,E_g=-0.17462618797317853,L_g=0.11904664984822513,A_g=0.1113789900119417,K_g=0.9901323917271933,S_h=0.7996724128875019,B_h=-1.386556269630036,E_h=-0.010299294521967754,L_h=0.11412791203737793,A_h=-0.046423795165567106,K_h=-0.17793222486243654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27699999999999997, MAE_h(kcal/mol): 0.21600000000000003)"""),
+)
+
+entry(
+ index = 1489,
+ label = "O + C[CH]O <=> CCO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.125893298306245,B_g=-3.535040420123651,E_g=0.11972105205179882,L_g=0.3240502588171577,A_g=0.5831893055403478,K_g=-0.7801953840299446,S_h=1.1211056979364444,B_h=-7.068482800243181,E_h=0.5808875414977158,L_h=0.36569459488783296,A_h=1.0155324312422243,K_h=-2.776242645139702,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.958, MAE_h(kcal/mol): 0.738)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.39799999999999996, MAE_g(kcal/mol): 0.29600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.958, MAE_h(kcal/mol): 0.738)"""),
+)
+
+entry(
+ index = 1490,
+ label = "O + [CH2]CO <=> CCO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6046382277974849,B_g=-3.0750541345339877,E_g=0.2909678985483744,L_g=0.3691179191168429,A_g=-1.4210020952234357,K_g=-0.5220166274009734,S_h=0.37124375214984695,B_h=-7.58162224211668,E_h=0.34280890271873454,L_h=0.5460971843437948,A_h=-0.9262401133973206,K_h=-2.8236120694820195,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.109, MAE_h(kcal/mol): 0.885)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.505, MAE_g(kcal/mol): 0.40299999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.109, MAE_h(kcal/mol): 0.885)"""),
+)
+
+entry(
+ index = 1491,
+ label = "[O]O + C[CH]O <=> CCO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4375697427795724,B_g=-7.3692002089084365,E_g=0.27531736915022414,L_g=0.7713401898786726,A_g=0.7155260770742152,K_g=-2.71737173104296,S_h=0.5816352482886344,B_h=-12.27214088118283,E_h=0.44584583069081907,L_h=0.9628924070698038,A_h=2.175628839187456,K_h=-5.575568904834334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.862, MAE_g(kcal/mol): 0.6779999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7830000000000001, MAE_h(kcal/mol): 1.4380000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.862, MAE_g(kcal/mol): 0.6779999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.7830000000000001, MAE_h(kcal/mol): 1.4380000000000002)"""),
+)
+
+entry(
+ index = 1492,
+ label = "[O]O + [CH2]CO <=> CCO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6374200392581538,B_g=-6.682035676677988,E_g=0.2691231315195745,L_g=0.7205767631422834,A_g=0.9716083225051202,K_g=-2.1966159425443195,S_h=0.4103224276634484,B_h=-12.224544212619746,E_h=0.10333014632146438,L_h=1.0353833134952408,A_h=2.753408266181745,K_h=-5.0211223279919475,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7709999999999999, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.673, MAE_h(kcal/mol): 1.31)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7709999999999999, MAE_g(kcal/mol): 0.605, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.673, MAE_h(kcal/mol): 1.31)"""),
+)
+
+entry(
+ index = 1493,
+ label = "[OH] + C[CH]O <=> CCO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.036886868351987,B_g=-2.1124769371897676,E_g=0.27521474272794116,L_g=0.2044098418114383,A_g=0.754076959558933,K_g=-0.014360368660878883,S_h=0.6128996547912625,B_h=-4.918657175801154,E_h=0.3506964763170529,L_h=0.3693891460900193,A_h=1.8861343628447154,K_h=-1.930293046261323,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.499)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6609999999999999, MAE_h(kcal/mol): 0.499)"""),
+)
+
+entry(
+ index = 1494,
+ label = "[OH] + [CH2]CO <=> CCO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24005053217856087,B_g=-4.636859681129635,E_g=0.17498538045116885,L_g=0.48342176216384874,A_g=0.5294423820990185,K_g=-0.9844366252904894,S_h=0.94488880041788,B_h=-9.795508745439474,E_h=0.03658631954387264,L_h=0.780144070818803,A_h=1.9044385183047532,K_h=-3.613564294087579,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2930000000000001, MAE_h(kcal/mol): 1.003)"""),
+)
+
+entry(
+ index = 1495,
+ label = "CCOO + [CH]=O <=> CCO[O] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08817808811725987,B_g=-2.7410197909204457,E_g=-0.04485507699638483,L_g=0.3371204667407651,A_g=0.7361173356594163,K_g=-0.3690885972819049,S_h=0.5253959688775763,B_h=-5.504617394743141,E_h=0.001568718169182277,L_h=0.5078321897497224,A_h=1.628124206766638,K_h=-2.0725625893804334,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.574)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.331, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.574)"""),
+)
+
+entry(
+ index = 1496,
+ label = "CCOO + C[CH]C <=> CCO[O] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15503920223460355,B_g=-2.6907694962954714,E_g=0.18829749351301472,L_g=0.2410254831902489,A_g=0.5270453220928382,K_g=-0.5290172154924178,S_h=0.47507236966525707,B_h=-5.5619269211294355,E_h=0.2092259532000026,L_h=0.42342928788072837,A_h=1.4758705788511433,K_h=-2.3688524009700527,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.368, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.624)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.368, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.624)"""),
+)
+
+entry(
+ index = 1497,
+ label = "CCOO + [CH2]CC <=> CCO[O] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3101663699740211,B_g=-2.5540637713558443,E_g=0.09940835089850868,L_g=0.29312305341631645,A_g=0.3313660566341853,K_g=-0.656625841142535,S_h=0.2435471609949158,B_h=-5.280473958018438,E_h=0.175725756783353,L_h=0.47650180911848394,A_h=1.2454962522021176,K_h=-2.5756812941638745,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.6)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.294, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.772, MAE_h(kcal/mol): 0.6)"""),
+)
+
+entry(
+ index = 1498,
+ label = "CCOO + [O][O] <=> CCO[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12212544251671373,B_g=-2.4520017943954473,E_g=-0.16916499621597852,L_g=0.38462916979903783,A_g=0.23474328005478534,K_g=-0.32672587625524896,S_h=0.2923093724967873,B_h=-4.7369131123967785,E_h=0.03322163898473869,L_h=0.64563015304079,A_h=0.8318018135208008,K_h=-2.3399264108037285,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.586)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.297, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.586)"""),
+)
+
+entry(
+ index = 1499,
+ label = "CC(C)OO + [CH2]O <=> CO + CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12052007205385896,B_g=-4.61829895961389,E_g=0.2929324614892195,L_g=0.46728742248922167,A_g=-0.29595261048783217,K_g=-1.4866097008971804,S_h=0.934347600757674,B_h=-8.5563753314189,E_h=0.4729025538798461,L_h=0.5833285842563032,A_h=1.0723068341409003,K_h=-3.786958964993362,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.67, MAE_g(kcal/mol): 0.5670000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.357, MAE_h(kcal/mol): 1.141)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.67, MAE_g(kcal/mol): 0.5670000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.357, MAE_h(kcal/mol): 1.141)"""),
+)
+
+entry(
+ index = 1500,
+ label = "CCOO + [CH2]O <=> CO + CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11018412523821873,B_g=-4.456149212406824,E_g=0.8149564193489275,L_g=0.30178765564049137,A_g=-0.29068934111646355,K_g=-1.1006317266909953,S_h=0.9734189458125411,B_h=-8.276894261707481,E_h=0.9639626540450403,L_h=0.3942760534936353,A_h=1.049391820136864,K_h=-3.277015603128105,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.725, MAE_g(kcal/mol): 0.586, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.4080000000000001, MAE_h(kcal/mol): 1.1420000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.725, MAE_g(kcal/mol): 0.586, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.4080000000000001, MAE_h(kcal/mol): 1.1420000000000001)"""),
+)
+
+entry(
+ index = 1501,
+ label = "COO + [CH2]O <=> CO + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0631519019976884,B_g=-4.76565584109474,E_g=0.13961591705722265,L_g=0.4565189786082461,A_g=0.45580792411099996,K_g=-1.4930898264184755,S_h=1.0873782572990256,B_h=-8.512612492773954,E_h=0.2738659383207938,L_h=0.5589621394228365,A_h=1.7110023732188564,K_h=-3.7175321903189444,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2919999999999998, MAE_h(kcal/mol): 1.044)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.59, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.2919999999999998, MAE_h(kcal/mol): 1.044)"""),
+)
+
+entry(
+ index = 1502,
+ label = "C + [CH2]O <=> CO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.11716272195345952,B_g=-0.606632112573268,E_g=0.011310897827328288,L_g=0.1052653874273715,A_g=0.3939315219331139,K_g=0.3897018472433094,S_h=0.017798353807357798,B_h=-0.8805347031877343,E_h=0.12166362361644044,L_h=0.1506629183701091,A_h=0.7449871907281571,K_h=-0.7379792721779783,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.162)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.217, MAE_h(kcal/mol): 0.162)"""),
+)
+
+entry(
+ index = 1503,
+ label = "C=O + [CH2]O <=> CO + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5206751534525605,B_g=-3.325323326188437,E_g=-0.1827703276272043,L_g=0.519898124826704,A_g=0.5926529277665828,K_g=-1.3597561124967166,S_h=0.05651783684296896,B_h=-5.682615593734188,E_h=-0.12775523482480713,L_h=0.5850219202239719,A_h=1.6222598397790406,K_h=-3.143161426636196,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.387, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.7020000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.387, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.7020000000000001)"""),
+)
+
+entry(
+ index = 1504,
+ label = "[H][H] + C[O] <=> CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4125435566600009,B_g=-0.2743717399734741,E_g=-0.16247228739138314,L_g=0.20083257794900394,A_g=0.21589667064839452,K_g=0.7328699424400342,S_h=-0.2715201915257549,B_h=-0.43440298460626986,E_h=-0.04684163131343341,L_h=0.1939566076560461,A_h=0.5414130212124515,K_h=-0.3438424974002986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.069)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.086, MAE_h(kcal/mol): 0.069)"""),
+)
+
+entry(
+ index = 1505,
+ label = "[H][H] + [CH2]O <=> CO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.014074480770233513,B_g=-0.10114566961858439,E_g=-0.030502038794240446,L_g=0.10749384688265848,A_g=0.1067388096330053,K_g=1.3040006433621352,S_h=0.051459820316166284,B_h=-0.05361497518410829,E_h=0.26075907810351384,L_h=0.12683892748299505,A_h=0.19732861867391455,K_h=0.3318498669106621,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.15)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.15)"""),
+)
+
+entry(
+ index = 1506,
+ label = "O + C[O] <=> CO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.8946751580865782,B_g=-2.033139382306311,E_g=-0.5185933031719635,L_g=0.5156684501368994,A_g=-1.2721424697020127,K_g=-1.099297583201317,S_h=-0.4846166269375717,B_h=-4.286471084079431,E_h=-0.34675268951789373,L_h=0.5334814648617262,A_h=-1.3463780253062603,K_h=-2.8846161470705,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.555)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.316, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.664, MAE_h(kcal/mol): 0.555)"""),
+)
+
+entry(
+ index = 1507,
+ label = "O + [CH2]O <=> CO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.20665296218419427,B_g=-2.861657150314057,E_g=0.15264947268715767,L_g=0.3363141162799705,A_g=0.638116432837931,K_g=-0.4710992610311599,S_h=0.6312697843799111,B_h=-6.206376870313973,E_h=0.5234900496066073,L_h=0.4044800520520547,A_h=1.2440668127488907,K_h=-2.3128696876147017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.63)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.326, MAE_g(kcal/mol): 0.226, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8190000000000001, MAE_h(kcal/mol): 0.63)"""),
+)
+
+entry(
+ index = 1508,
+ label = "OO + [CH2]O <=> CO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.38472446576258623,B_g=-3.7010166667901236,E_g=1.5463162872896556,L_g=0.11074857056077496,A_g=-0.48217558417898426,K_g=-0.4919397552133338,S_h=0.7117362299084805,B_h=-7.216294170165572,E_h=1.6835278138819632,L_h=0.17376119384250793,A_h=0.7930090258978446,K_h=-2.6117691425138014,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8029999999999999, MAE_g(kcal/mol): 0.5489999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.369, MAE_h(kcal/mol): 1.051)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.8029999999999999, MAE_g(kcal/mol): 0.5489999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.369, MAE_h(kcal/mol): 1.051)"""),
+)
+
+entry(
+ index = 1509,
+ label = "[O]O + [CH2]O <=> CO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6380064759569135,B_g=-7.746916756120845,E_g=0.3088322264843427,L_g=0.8413167489581773,A_g=0.8590198068019868,K_g=-2.831235746565896,S_h=0.38770063200879185,B_h=-13.097609178357024,E_h=0.3801209376773223,L_h=1.0508285900488252,A_h=2.6141735329787164,K_h=-5.695194660922584,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.92, MAE_g(kcal/mol): 0.721, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.919, MAE_h(kcal/mol): 1.5490000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.92, MAE_g(kcal/mol): 0.721, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.919, MAE_h(kcal/mol): 1.5490000000000002)"""),
+)
+
+entry(
+ index = 1510,
+ label = "[OH] + [CH2]O <=> CO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07784214130161964,B_g=-2.066514960924474,E_g=0.2888787178090429,L_g=0.20786981833412072,A_g=0.8468365843852532,K_g=0.2700760911550591,S_h=0.6177597489322338,B_h=-4.933765251252952,E_h=0.29747734590460745,L_h=0.36944045930116076,A_h=2.0694984576294138,K_h=-1.5499302034457623,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.518)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.20199999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.518)"""),
+)
+
+entry(
+ index = 1511,
+ label = "COCOO + [CH2]OC <=> COC + COCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0805609306759436,B_g=-1.2598272990280586,E_g=0.4408684492100958,L_g=0.3458437126348161,A_g=-0.12816574051393895,K_g=-0.6655323485049484,S_h=-0.85496606312181,B_h=-3.7470592781014966,E_h=0.3754587659221824,L_h=0.5894495172996079,A_h=1.1071265131297594,K_h=-2.560668514675626,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.5920000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5329999999999999, MAE_g(kcal/mol): 0.406, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7659999999999999, MAE_h(kcal/mol): 0.5920000000000001)"""),
+)
+
+entry(
+ index = 1512,
+ label = "COO + [CH2]OC <=> COC + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3306330107607356,B_g=-2.757659932247753,E_g=0.35150282677784755,L_g=0.2426675059467762,A_g=0.4059094915052815,K_g=-0.5822216849873942,S_h=0.33780952986180784,B_h=-5.706087722602047,E_h=0.309352689054492,L_h=0.407940028574737,A_h=1.6160802630658597,K_h=-2.5410375461846435,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.66)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38, MAE_g(kcal/mol): 0.305, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8240000000000001, MAE_h(kcal/mol): 0.66)"""),
+)
+
+entry(
+ index = 1513,
+ label = "CO + [CH2]OC <=> COC + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2576363026826183,B_g=-2.0721007704801604,E_g=-0.006626734695984947,L_g=0.31165445309712386,A_g=0.404751279025231,K_g=-0.43290024056569804,S_h=0.20204210364019587,B_h=-4.368410951813634,E_h=0.23712567914349678,L_h=0.47606198159441415,A_h=1.121200993899993,K_h=-2.248251693870114,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.43799999999999994)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.239, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.597, MAE_h(kcal/mol): 0.43799999999999994)"""),
+)
+
+entry(
+ index = 1514,
+ label = "C + [CH2]OC <=> COC + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.07153061633121804,B_g=-0.13924206366176334,E_g=-0.17128349879024807,L_g=0.09270831161517878,A_g=0.3804801301553126,K_g=0.4914192926431845,S_h=0.06461066328585323,B_h=-0.20144833648270166,E_h=-0.04768463406790052,L_h=0.1404442588942208,A_h=0.5365382661540112,K_h=-0.5625394032852707,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.096)"""),
+)
+
+entry(
+ index = 1515,
+ label = "[H][H] + [CH2]OC <=> COC + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.008965151032289368,B_g=0.028801372367837228,E_g=-0.07864849176241427,L_g=0.09076574005053717,A_g=0.1048402208207707,K_g=1.3562155009279544,S_h=0.11411325111990892,B_h=0.09795692006907836,E_h=0.19688146069111032,L_h=0.10186405457456506,A_h=0.14739353377452358,K_h=0.42253497191511985,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.04, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18600000000000003, MAE_h(kcal/mol): 0.121)"""),
+)
+
+entry(
+ index = 1516,
+ label = "O + [CH2]OC <=> COC + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18697068048207086,B_g=-2.4952588313877118,E_g=0.11129102450712773,L_g=0.26962160271352026,A_g=0.38569208631553975,K_g=-0.12444186747681465,S_h=0.4430455954542413,B_h=-5.5227236278173475,E_h=0.4722794648874139,L_h=0.34516197997250797,A_h=0.8515134170578621,K_h=-1.8196251107466275,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.557)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.221, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.738, MAE_h(kcal/mol): 0.557)"""),
+)
+
+entry(
+ index = 1517,
+ label = "O=CO + [CH2]OC <=> COC + [O]C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4299973789068373,B_g=-3.574507609950181,E_g=-0.034174598620223255,L_g=0.47831243242590454,A_g=0.7171461084545391,K_g=-1.155375592520216,S_h=0.034460486510868624,B_h=-6.436238064851582,E_h=0.0520975702260675,L_h=0.6794602201004919,A_h=1.6420960611145883,K_h=-3.1374216774470853,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.922, MAE_h(kcal/mol): 0.708)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.434, MAE_g(kcal/mol): 0.331, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.922, MAE_h(kcal/mol): 0.708)"""),
+)
+
+entry(
+ index = 1518,
+ label = "O=COO + [CH2]OC <=> COC + [O]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.036498354039058684,B_g=-0.02243853418629416,E_g=0.49138264034951207,L_g=-0.1319995704320807,A_g=-0.31572285769476954,K_g=0.9975508159665039,S_h=0.2732135274934236,B_h=-0.691035014442262,E_h=0.5671649227467381,L_h=-0.0861402205890698,A_h=0.12335695958410915,K_h=-0.04282453992692927,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45899999999999996, MAE_h(kcal/mol): 0.35)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.408, MAE_g(kcal/mol): 0.303, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.45899999999999996, MAE_h(kcal/mol): 0.35)"""),
+)
+
+entry(
+ index = 1519,
+ label = "OO + [CH2]OC <=> COC + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.49682184073050856,B_g=-2.3671370736261803,E_g=0.04808047883956334,L_g=0.29587197544175264,A_g=0.34372521006054657,K_g=-0.26792093628711705,S_h=0.1499591943315974,B_h=-5.257353691169836,E_h=-0.035090905962035325,L_h=0.4452740549095283,A_h=1.5029712847925767,K_h=-2.1231940678596017,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.603)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28300000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.603)"""),
+)
+
+entry(
+ index = 1520,
+ label = "[O]O + [CH2]OC <=> COC + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6839977740571453,B_g=-4.846906645707901,E_g=0.23433277436565347,L_g=0.5879541037177706,A_g=0.6872011845241204,K_g=-1.7726295397997696,S_h=-0.2663375572004658,B_h=-7.9787791658929725,E_h=0.3426622935440446,L_h=0.7761929535609094,A_h=1.8949235828673767,K_h=-4.034244659942871,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.158, MAE_h(kcal/mol): 0.909)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.462, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.158, MAE_h(kcal/mol): 0.909)"""),
+)
+
+entry(
+ index = 1521,
+ label = "[OH] + [CH2]OC <=> COC + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08611089875413182,B_g=-2.84136644053697,E_g=0.29186221451398303,L_g=0.2645635861867176,A_g=0.8222282344135482,K_g=-0.07411826826449534,S_h=0.5446237621381611,B_h=-5.794258480260573,E_h=0.31284198741211233,L_h=0.4533888727286161,A_h=2.0435559641680303,K_h=-1.9711090404950002,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8029999999999999, MAE_h(kcal/mol): 0.63)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.358, MAE_g(kcal/mol): 0.28, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8029999999999999, MAE_h(kcal/mol): 0.63)"""),
+)
+
+entry(
+ index = 1522,
+ label = "COO + CO[C]=O <=> COC=O + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3045585690421312,B_g=-2.89459290140815,E_g=-0.05954531630031606,L_g=0.3954415964324203,A_g=0.47509436104146063,K_g=-0.8195526169754568,S_h=0.23804931694404333,B_h=-5.619214456139527,E_h=0.03995833056174109,L_h=0.6009143547603606,A_h=1.4326355332350817,K_h=-2.7295256316247554,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.556)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.311, MAE_g(kcal/mol): 0.237, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.556)"""),
+)
+
+entry(
+ index = 1523,
+ label = "CO + CO[C]=O <=> COC=O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0939471591413087,B_g=-2.272002380169883,E_g=-0.12084261223817681,L_g=0.3212720149567834,A_g=-0.0219107411574104,K_g=-0.39516303900050936,S_h=0.5178749182159829,B_h=-4.690364699432726,E_h=0.05171638637187367,L_h=0.4846972619836512,A_h=0.22230349158234455,K_h=-2.106304690935321,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.47100000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.18100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.623, MAE_h(kcal/mol): 0.47100000000000003)"""),
+)
+
+entry(
+ index = 1524,
+ label = "CO + [CH2]OC=O <=> COC=O + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.020664563172545974,B_g=-2.628915085493789,E_g=-0.9855361941006637,L_g=0.31344308502834106,A_g=-0.8475036561300924,K_g=0.3372230931630481,S_h=0.5594606106167822,B_h=-4.937335184656651,E_h=-0.7897176499260556,L_h=0.48500514125050004,A_h=-0.6321934221804577,K_h=-1.535313268729176,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6829999999999999, MAE_g(kcal/mol): 0.525, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.631)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6829999999999999, MAE_g(kcal/mol): 0.525, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8109999999999999, MAE_h(kcal/mol): 0.631)"""),
+)
+
+entry(
+ index = 1525,
+ label = "C + CO[C]=O <=> COC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06527773503069242,B_g=-0.25751168488413184,E_g=-0.1119727571694359,L_g=0.05380556711120521,A_g=0.3985936936882538,K_g=0.7097203537564939,S_h=0.28222266127811996,B_h=-0.4610858543998375,E_h=0.040984594784570616,L_h=0.11987499168522327,A_h=0.2749215243785613,K_h=-0.18606903405772776,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.21100000000000002, MAE_h(kcal/mol): 0.14800000000000002)"""),
+)
+
+entry(
+ index = 1526,
+ label = "C + [CH2]OC=O <=> COC=O + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02853014539466085,B_g=-0.10651889587097041,E_g=-0.10443704559037338,L_g=0.05611466161257165,A_g=0.32393297147740574,K_g=0.5545931860170764,S_h=0.16209843399592383,B_h=-0.20990035540357627,E_h=0.02564194465326919,L_h=0.14741552515072706,A_h=0.315744849070973,K_h=-0.5820677453539698,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.044000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.163)"""),
+)
+
+entry(
+ index = 1527,
+ label = "C=O + CO[C]=O <=> COC=O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3740219960102212,B_g=-0.15731164444229753,E_g=-0.36771780149855404,L_g=0.2326174470217813,A_g=0.16212775583086178,K_g=-0.10579318045625526,S_h=-0.2980417912271637,B_h=-0.03395468485818835,E_h=-0.15174782626281458,L_h=0.2141740128457878,A_h=0.3061492785875169,K_h=-0.9304477967109218,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.122)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.122)"""),
+)
+
+entry(
+ index = 1528,
+ label = "C=O + [CH2]OC=O <=> COC=O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3935356771614512,B_g=-0.17005198172285266,E_g=-0.3904129017405556,L_g=0.24964610266201695,A_g=0.23510980299151016,K_g=-0.2400358712610919,S_h=-0.3816896558465046,B_h=-0.005637122766827903,E_h=-0.23568890923153538,L_h=0.2707651542761017,A_h=0.47991780288875935,K_h=-1.337566813907395,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.16399999999999998)"""),
+)
+
+entry(
+ index = 1529,
+ label = "[H][H] + CO[C]=O <=> COC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10467162026987727,B_g=-0.0876796169233141,E_g=-0.08783355655673854,L_g=0.11706009553117656,A_g=0.22031693726529597,K_g=1.2656037005108418,S_h=0.04513363442829571,B_h=-0.13028424308820846,E_h=0.11117373716737576,L_h=0.1586971011431174,A_h=0.2165857337694372,K_h=0.32578024707849884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.121)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.121)"""),
+)
+
+entry(
+ index = 1530,
+ label = "[H][H] + [CH2]OC=O <=> COC=O + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03468040027290352,B_g=0.07196311339655334,E_g=-0.07295272532571039,L_g=0.06750619448597939,A_g=0.12462512894517706,K_g=1.2894203609392214,S_h=0.13788592879588146,B_h=0.15288404736666156,E_h=0.14372097394854075,L_h=0.11133500725953469,A_h=0.07441881707260971,K_h=0.22927475783885085,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.13699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.028999999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.13699999999999998)"""),
+)
+
+entry(
+ index = 1531,
+ label = "O + CO[C]=O <=> COC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.47228679534614837,B_g=-2.0110160578456,E_g=-0.42155269044469723,L_g=0.4122136860169485,A_g=-0.5172078464711437,K_g=-0.5141510451788586,S_h=-0.04120450854660551,B_h=-4.284719104441886,E_h=-0.23797601235669832,L_h=0.4912946748446982,A_h=-0.4962500649492178,K_h=-2.035785677909464,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.631, MAE_h(kcal/mol): 0.509)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.271, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.631, MAE_h(kcal/mol): 0.509)"""),
+)
+
+entry(
+ index = 1532,
+ label = "O + [CH2]OC=O <=> COC=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14778937854618637,B_g=-3.293589770326801,E_g=0.18214723863477206,L_g=0.34563112933151574,A_g=-0.6651804864856926,K_g=-0.428531287159938,S_h=0.8298225896624867,B_h=-7.745142785107096,E_h=0.22110862680862162,L_h=0.5690708420177073,A_h=-0.11098314524027886,K_h=-2.66202676759751,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.493, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.08, MAE_h(kcal/mol): 0.7879999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.493, MAE_g(kcal/mol): 0.36700000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.08, MAE_h(kcal/mol): 0.7879999999999999)"""),
+)
+
+entry(
+ index = 1533,
+ label = "OO + CO[C]=O <=> COC=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.42117150659050345,B_g=-2.083924800418903,E_g=-0.20072262106798652,L_g=0.35645821688236723,A_g=0.22953132389455824,K_g=-0.4898872267676747,S_h=0.20300239373441498,B_h=-4.747857487287383,E_h=-0.2112271684345202,L_h=0.5218553573088145,A_h=1.2062563065963574,K_h=-2.3131482450466123,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.46299999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21899999999999997, MAE_g(kcal/mol): 0.163, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.46299999999999997)"""),
+)
+
+entry(
+ index = 1534,
+ label = "[O]O + CO[C]=O <=> COC=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6079882474391498,B_g=-4.818039299211454,E_g=0.29388542112470406,L_g=0.5482450087530024,A_g=0.6721370918247298,K_g=-1.6307778328285252,S_h=-0.11519815901261443,B_h=-8.025320248398291,E_h=0.35057918897730095,L_h=0.7076531643933659,A_h=1.9480254259400704,K_h=-3.6976666471484587,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.579, MAE_g(kcal/mol): 0.45399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.935)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.579, MAE_g(kcal/mol): 0.45399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.172, MAE_h(kcal/mol): 0.935)"""),
+)
+
+entry(
+ index = 1535,
+ label = "[O]O + [CH2]OC=O <=> COC=O + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.580403731221239,B_g=-4.783564151783116,E_g=0.1818466898266577,L_g=0.5694520258719011,A_g=0.7211192170886361,K_g=-1.7991364785837096,S_h=-0.12749866876909974,B_h=-7.877069050951832,E_h=0.2522337545952943,L_h=0.7333610831752455,A_h=1.9204848924745666,K_h=-3.9760481480497023,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.457, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.166, MAE_h(kcal/mol): 0.9229999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.586, MAE_g(kcal/mol): 0.457, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.166, MAE_h(kcal/mol): 0.9229999999999999)"""),
+)
+
+entry(
+ index = 1536,
+ label = "[OH] + CO[C]=O <=> COC=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.18239647423174493,B_g=-2.8760761626448117,E_g=0.2128765216497819,L_g=0.30460255179453816,A_g=0.521979975107301,K_g=-0.07547440313037722,S_h=0.4617749175208802,B_h=-5.761557303845983,E_h=0.26493010912344245,L_h=0.46253728522926785,A_h=1.5059547814975172,K_h=-1.891822798822685,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.27, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7979999999999999, MAE_h(kcal/mol): 0.622)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34299999999999997, MAE_g(kcal/mol): 0.27, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7979999999999999, MAE_h(kcal/mol): 0.622)"""),
+)
+
+entry(
+ index = 1537,
+ label = "[OH] + [CH2]OC=O <=> COC=O + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05072677444271662,B_g=-2.599146092572999,E_g=0.2133310100913207,L_g=0.24719772944469506,A_g=0.5292371292544527,K_g=0.29799780847475665,S_h=0.6361005566859445,B_h=-5.250426407665737,E_h=0.33184253645192757,L_h=0.39966394066349037,A_h=1.3267250654390745,K_h=-1.5766643864504715,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.5710000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.345, MAE_g(kcal/mol): 0.256, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.76, MAE_h(kcal/mol): 0.5710000000000001)"""),
+)
+
+entry(
+ index = 1538,
+ label = "COCOO + [CH]=O <=> COCO[O] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6704877386094681,B_g=-1.7149314991005467,E_g=-0.05018432049636388,L_g=0.3837715061271017,A_g=0.7641563403188659,K_g=-0.29191352772512447,S_h=-0.4856575520778702,B_h=-4.019525098804002,E_h=-0.03925460652322941,L_h=0.6687870721830648,A_h=1.723200256553059,K_h=-2.1090829347956954,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.408)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.262, MAE_g(kcal/mol): 0.179, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.619, MAE_h(kcal/mol): 0.408)"""),
+)
+
+entry(
+ index = 1539,
+ label = "COCOO + C[C]=O <=> COCO[O] + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.0242630075950094,B_g=-1.817403981750075,E_g=-0.22321246846542214,L_g=0.4759740160896002,A_g=0.8718407791286213,K_g=-1.1425106374411744,S_h=-0.8265312136906976,B_h=-4.223715026853405,E_h=-0.2585452795656959,L_h=0.734665904829986,A_h=2.0135597270264705,K_h=-3.04305668215791,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.616, MAE_h(kcal/mol): 0.41600000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.244, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.616, MAE_h(kcal/mol): 0.41600000000000004)"""),
+)
+
+entry(
+ index = 1540,
+ label = "COO + [CH]=O <=> CO[O] + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03546475935749466,B_g=-2.805014695672601,E_g=-0.0015540572517132839,L_g=0.31595010191553896,A_g=0.7202468924992311,K_g=-0.24359847420605724,S_h=0.5985392861303838,B_h=-5.6056017942695675,E_h=0.05076342673638911,L_h=0.5096428130571431,A_h=1.5961120934730912,K_h=-2.069131934692689,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.5760000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.335, MAE_g(kcal/mol): 0.24600000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7559999999999999, MAE_h(kcal/mol): 0.5760000000000001)"""),
+)
+
+entry(
+ index = 1541,
+ label = "COO + C[C]=O <=> CO[O] + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12268255738053545,B_g=-2.8311477810610817,E_g=-0.020569267208997523,L_g=0.3334552373735168,A_g=0.7535491665300493,K_g=-0.5547984388616423,S_h=0.5238858943782702,B_h=-5.677323002527881,E_h=0.02178612335892396,L_h=0.49369906530961294,A_h=1.7586503549930845,K_h=-2.3052460105308255,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.593)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.32899999999999996, MAE_g(kcal/mol): 0.244, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.593)"""),
+)
+
+entry(
+ index = 1542,
+ label = "COO + [CH2]CCC <=> CO[O] + CCCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3163239553109982,B_g=-1.9683014747996879,E_g=2.0819968897717307,L_g=-0.3495455942957369,A_g=-1.9761084133519269,K_g=0.8383405827119716,S_h=0.3215432419299598,B_h=-4.840345885140526,E_h=2.118033424910516,L_h=-0.15930552921808058,A_h=-1.0822615971023466,K_h=-1.1440500337754187,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 1.219, MAE_g(kcal/mol): 0.794, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.472, MAE_h(kcal/mol): 0.9440000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 1.219, MAE_g(kcal/mol): 0.794, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.472, MAE_h(kcal/mol): 0.9440000000000001)"""),
+)
+
+entry(
+ index = 1543,
+ label = "COO + C[CH]C <=> CO[O] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05645919317309299,B_g=-2.8643620895870865,E_g=0.20803108842627963,L_g=0.23141525178932387,A_g=0.5664392073320229,K_g=-0.5214081993260102,S_h=0.5898160402363327,B_h=-5.790351345755086,E_h=0.22470788204725947,L_h=0.4186278374096331,A_h=1.510528987747843,K_h=-2.4811403678650716,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.618)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.359, MAE_g(kcal/mol): 0.284, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.782, MAE_h(kcal/mol): 0.618)"""),
+)
+
+entry(
+ index = 1544,
+ label = "COO + [CH2]CC <=> CO[O] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1145750700201822,B_g=-2.7728193209106924,E_g=0.23578420519508383,L_g=0.24143598887938073,A_g=0.4072289740774908,K_g=-0.48695504327387606,S_h=0.5304173331107066,B_h=-5.651123943010791,E_h=0.2678769535347101,L_h=0.40157719039319395,A_h=1.383616755677503,K_h=-2.4004540085744672,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.629)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.34700000000000003, MAE_g(kcal/mol): 0.27899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7829999999999999, MAE_h(kcal/mol): 0.629)"""),
+)
+
+entry(
+ index = 1545,
+ label = "COO + [O][O] <=> CO[O] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.035266836971663246,B_g=-2.4273054789189286,E_g=-0.13965989980962965,L_g=0.3507184676932564,A_g=0.19317224857145496,K_g=-0.2699807951915106,S_h=0.4143395190499526,B_h=-4.726232634020618,E_h=0.041343787262560945,L_h=0.6189766050821602,A_h=0.7743896607122231,K_h=-2.372979449237574,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.609)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.299, MAE_g(kcal/mol): 0.225, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.609)"""),
+)
+
+entry(
+ index = 1546,
+ label = "CC + C[CH]C <=> C[CH2] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.025253430340340863,B_g=-0.10651889587097041,E_g=-0.23544700409329702,L_g=0.08636746480983921,A_g=0.352587734670553,K_g=0.1273740509706133,S_h=0.07301869945432085,B_h=0.02367005125368959,E_h=-0.0136713055398362,L_h=0.14318585046092253,A_h=0.3131645275964302,K_h=-1.0185745716170402,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.13699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.069, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23, MAE_h(kcal/mol): 0.13699999999999998)"""),
+)
+
+entry(
+ index = 1547,
+ label = "CC + [CH2]CC <=> C[CH2] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.02207201124956933,B_g=-0.11966240838192285,E_g=-0.23108538114627153,L_g=0.08847863692537423,A_g=0.38460717842283426,K_g=0.24011650630717138,S_h=0.10239917806218332,B_h=-0.025473344102375763,E_h=-0.011853351773681037,L_h=0.12334962912537466,A_h=0.3828112160328826,K_h=-0.7971507350828352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.161, MAE_h(kcal/mol): 0.1)"""),
+)
+
+entry(
+ index = 1548,
+ label = "CCC + [CH2]CC <=> C[CH]C + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03468040027290352,B_g=-0.13293786915009626,E_g=-0.2410767964013904,L_g=0.08180791947698231,A_g=0.42389110678100167,K_g=0.08021720993159653,S_h=0.11746327076157388,B_h=-0.049290004530755285,E_h=-0.021771462441454968,L_h=0.10996421147618383,A_h=0.4244335607273544,K_h=-0.9338051468113212,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09300000000000001, MAE_g(kcal/mol): 0.064, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.091)"""),
+)
+
+entry(
+ index = 1549,
+ label = "CC(C)C=O + [CH2]C(=C)C <=> C[C](C)C=O + C=C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21129314256313064,B_g=-0.17006664264032165,E_g=0.06271940493235309,L_g=-0.08282685324107734,A_g=1.0934845294248612,K_g=0.21341164513740016,S_h=0.3699389304951065,B_h=-0.32260615844646184,E_h=0.12075464673336285,L_h=-0.016075696004751092,A_h=1.4827905318965078,K_h=-0.8468732366789257,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.204, MAE_g(kcal/mol): 0.141, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17600000000000002, MAE_h(kcal/mol): 0.136)"""),
+)
+
+entry(
+ index = 1550,
+ label = "CC(C)C=O + [CH]=O <=> C[C](C)C=O + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18123093129296,B_g=0.0316969035679634,E_g=-0.13183830033992175,L_g=0.012938259666386537,A_g=1.1110996217638565,K_g=0.7817054585292507,S_h=0.38055343474265757,B_h=-0.09207056170527757,E_h=-0.027943708695901123,L_h=0.05030160783611582,A_h=1.4635700690946576,K_h=-0.015914425912592168,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.154, MAE_g(kcal/mol): 0.111, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.146, MAE_h(kcal/mol): 0.11199999999999999)"""),
+)
+
+entry(
+ index = 1551,
+ label = "CC(C)C=O + [H] <=> C[C](C)C=O + [H][H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10076448576439057,B_g=-0.007301136899558636,E_g=-0.21473845816834408,L_g=0.12405335316388633,A_g=0.09009866830569797,K_g=0.8703966787579255,S_h=0.0037385339545932777,B_h=0.11243457606970918,E_h=-0.00210384165680053,L_h=0.133480323096449,A_h=-0.004794120012360791,K_h=-0.3523091772386422,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.129)"""),
+)
+
+entry(
+ index = 1552,
+ label = "CC(C)C=O + [O][O] <=> C[C](C)C=O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3092573930909435,B_g=0.17109290686315115,E_g=-0.24337856044402234,L_g=0.027005409977885555,A_g=0.35057918897730095,K_g=0.7778789590698436,S_h=0.3686047870054281,B_h=0.3925314043148252,E_h=0.00014660917468993246,L_h=0.14748882973807204,A_h=0.029109251634686088,K_h=-0.3153636652167792,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.096, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.23600000000000002)"""),
+)
+
+entry(
+ index = 1553,
+ label = "CO + [CH2]O <=> C[O] + CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2877058444115234,B_g=-1.8626695644355917,E_g=0.12557808858066163,L_g=0.26701928986277396,A_g=0.27941509558280775,K_g=-0.2916496312106826,S_h=0.33405633498974563,B_h=-4.322104443987819,E_h=0.33036178378755926,L_h=0.38380815842077415,A_h=1.0074322743406054,K_h=-2.0311748193654653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.43700000000000006)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.5820000000000001, MAE_h(kcal/mol): 0.43700000000000006)"""),
+)
+
+entry(
+ index = 1554,
+ label = "COO + O=[C]CCO <=> O=CCCO + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.670736974206441,B_g=-3.0175613466793307,E_g=-0.06631132971225644,L_g=0.47046884157999325,A_g=0.7195065161670469,K_g=-1.1956344718900715,S_h=-0.19904394601778677,B_h=-6.1283148152503175,E_h=-0.05645919317309299,L_h=0.7077118080632419,A_h=2.206819941102739,K_h=-3.2139003534240884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.616)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.312, MAE_g(kcal/mol): 0.23800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8079999999999999, MAE_h(kcal/mol): 0.616)"""),
+)
+
+entry(
+ index = 1555,
+ label = "CO + O=[C]CCO <=> O=CCCO + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.510896321500742,B_g=-2.364065611416426,E_g=-0.15940082518162904,L_g=0.43301752790545,A_g=-0.3230826382642041,K_g=-0.8683148284773283,S_h=-0.0536076447253738,B_h=-5.0227423593722715,E_h=0.11860682232415534,L_h=0.5938697839165094,A_h=0.400426308371878,K_h=-2.652702424087231,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.25, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.49700000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.25, MAE_g(kcal/mol): 0.19399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6709999999999999, MAE_h(kcal/mol): 0.49700000000000005)"""),
+)
+
+entry(
+ index = 1556,
+ label = "C + O=[C]CCO <=> O=CCCO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.002001215234517578,B_g=-0.15473132296775471,E_g=-0.07858251763380379,L_g=0.05947201171297109,A_g=0.5723768789069652,K_g=0.6528506548942691,S_h=0.1102794212017672,B_h=-0.38596331328871614,E_h=0.06795335246878369,L_h=0.14276068385432172,A_h=0.8705726097675534,K_h=-0.3343935360915324,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.156)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20800000000000002, MAE_h(kcal/mol): 0.156)"""),
+)
+
+entry(
+ index = 1557,
+ label = "[H][H] + O=[C]CCO <=> O=CCCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0839704048036588,B_g=0.11041869991772262,E_g=-0.07136201578032463,L_g=0.05763206657061245,A_g=0.1827263448747973,K_g=1.411970970062536,S_h=0.23675915620677193,B_h=0.146411252304101,E_h=0.18444900267740397,L_h=0.07043837797977803,A_h=0.13494641484334832,K_h=0.5709840917474108,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.175, MAE_h(kcal/mol): 0.115)"""),
+)
+
+entry(
+ index = 1558,
+ label = "O + O=[C]CCO <=> O=CCCO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4511237609796566,B_g=-2.2924543600391285,E_g=-0.13926405503796682,L_g=0.3810812277715414,A_g=-0.8696416415082723,K_g=-0.5124870310461278,S_h=-0.0008210113782636216,B_h=-5.10459426160166,E_h=0.21972317010780176,L_h=0.4227255638422167,A_h=-0.6884180406740468,K_h=-2.03387242817976,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.588)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.313, MAE_g(kcal/mol): 0.251, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7440000000000001, MAE_h(kcal/mol): 0.588)"""),
+)
+
+entry(
+ index = 1559,
+ label = "OO + O=[C]CCO <=> O=CCCO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5235706846526867,B_g=-4.995568348843493,E_g=0.1302402603358015,L_g=0.6232209406894338,A_g=0.1076771083510209,K_g=-1.5834817130735535,S_h=0.2615654285643084,B_h=-10.172968726596174,E_h=0.3210007879836071,L_h=0.923747757427592,A_h=1.3319370215993018,K_h=-4.196819573756537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.411, MAE_h(kcal/mol): 1.088)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.573, MAE_g(kcal/mol): 0.41700000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.411, MAE_h(kcal/mol): 1.088)"""),
+)
+
+entry(
+ index = 1560,
+ label = "[O]O + O=[C]CCO <=> O=CCCO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9822961313400164,B_g=-4.979690575224573,E_g=0.2719526885910902,L_g=0.6377645708186752,A_g=0.8021647688572309,K_g=-1.9251763860646443,S_h=-0.573806318360192,B_h=-8.526620999415577,E_h=0.2533406538642033,L_h=0.8434719038261193,A_h=2.4301496969079133,K_h=-4.10590722453131,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.242, MAE_h(kcal/mol): 0.991)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.585, MAE_g(kcal/mol): 0.466, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.242, MAE_h(kcal/mol): 0.991)"""),
+)
+
+entry(
+ index = 1561,
+ label = "[OH] + O=[C]CCO <=> O=CCCO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09775166722451245,B_g=-2.4580787446863455,E_g=0.18329812065608803,L_g=0.23131262536704092,A_g=0.8346973447209269,K_g=-0.12357687334614406,S_h=0.8738053420694664,B_h=-5.004027698223101,E_h=0.28682618936338383,L_h=0.31058420612188736,A_h=1.5873815171203054,K_h=-1.5773754409477174,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.561)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.342, MAE_g(kcal/mol): 0.249, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.747, MAE_h(kcal/mol): 0.561)"""),
+)
+
+entry(
+ index = 1562,
+ label = "COO + O=[C]CO <=> O=CCO + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5896034569330323,B_g=-4.3226908806865785,E_g=0.2119748752254388,L_g=0.5308791520109799,A_g=0.8403344674877548,K_g=-1.3386004085889591,S_h=0.08806813123624242,B_h=-9.255246606248337,E_h=0.1601851842662202,L_h=0.9226188667824794,A_h=2.6811079516834053,K_h=-3.9926516370833367,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.51, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.265, MAE_h(kcal/mol): 0.9490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.51, MAE_g(kcal/mol): 0.37200000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.265, MAE_h(kcal/mol): 0.9490000000000001)"""),
+)
+
+entry(
+ index = 1563,
+ label = "CO + O=[C]CO <=> O=CCO + C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.26940901941021983,B_g=-3.032082985432369,E_g=-0.11510286304906596,L_g=0.44502481931255544,A_g=0.46443587404150244,K_g=-0.8483393284258249,S_h=0.6620137283123899,B_h=-6.621222191016605,E_h=0.05897354051902532,L_h=0.6332196864032872,A_h=1.2318469380384849,K_h=-2.756406423804154,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.355, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9009999999999999, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.355, MAE_g(kcal/mol): 0.253, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9009999999999999, MAE_h(kcal/mol): 0.682)"""),
+)
+
+entry(
+ index = 1564,
+ label = "C + O=[C]CO <=> O=CCO + [CH3]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1896902806725691,B_g=-1.3694616398611899,E_g=0.20108914400471134,L_g=0.14628663450561458,A_g=0.4792507311439202,K_g=0.40716299994888033,S_h=0.22604935599567233,B_h=-3.3311803627173,E_h=0.21846966166420284,L_h=0.37209408536304855,A_h=1.0876714756484054,K_h=-1.1881574039808849,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.539, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.266, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.539, MAE_h(kcal/mol): 0.396)"""),
+)
+
+entry(
+ index = 1565,
+ label = "[H][H] + O=[C]CO <=> O=CCO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12419996233857626,B_g=-1.0294676332965023,E_g=-0.0021991376203489865,L_g=0.1966542164703409,A_g=0.3354711135255034,K_g=0.9348020891992126,S_h=0.29332097580214783,B_h=-2.407000108224373,E_h=0.18395786194219274,L_h=0.3179366562325875,A_h=0.7182456772647136,K_h=-0.45709808484827136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.303)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17600000000000002, MAE_g(kcal/mol): 0.132, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39799999999999996, MAE_h(kcal/mol): 0.303)"""),
+)
+
+entry(
+ index = 1566,
+ label = "O + O=[C]CO <=> O=CCO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.7614367401283676,B_g=-4.164140388718152,E_g=-0.03009886356384313,L_g=0.6222093373840732,A_g=-0.8054414839115508,K_g=-1.259761324899448,S_h=-0.2163878113836058,B_h=-9.019740958485166,E_h=0.3248052960668108,L_h=0.8468805671376602,A_h=-0.45792642668526945,K_h=-3.5105420270329635,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.307, MAE_h(kcal/mol): 0.982)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5579999999999999, MAE_g(kcal/mol): 0.408, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.307, MAE_h(kcal/mol): 0.982)"""),
+)
+
+entry(
+ index = 1567,
+ label = "OO + O=[C]CO <=> O=CCO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.922069082377392,B_g=-2.892371772411598,E_g=0.1123979237760367,L_g=0.488193890800006,A_g=0.5595412456628617,K_g=-0.7071766845756237,S_h=-0.16802144465339708,B_h=-7.712265677682878,E_h=-0.029299843561782998,L_h=0.8407376427181522,A_h=2.4032689047285136,K_h=-3.2079480209316773,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.074, MAE_h(kcal/mol): 0.768)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.37799999999999995, MAE_g(kcal/mol): 0.268, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.074, MAE_h(kcal/mol): 0.768)"""),
+)
+
+entry(
+ index = 1568,
+ label = "[O]O + O=[C]CO <=> O=CCO + [O][O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-1.266549329687592,B_g=-6.386515563255493,E_g=0.3474784049326089,L_g=0.8246985990070734,A_g=1.0606000915419092,K_g=-2.5460515799590393,S_h=-0.6576081226129574,B_h=-11.778713042846391,E_h=0.23456734904515741,L_h=1.1894329038006874,A_h=3.1654093688953933,K_h=-5.420346441131368,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.77, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6909999999999998, MAE_h(kcal/mol): 1.3030000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.77, MAE_g(kcal/mol): 0.588, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.6909999999999998, MAE_h(kcal/mol): 1.3030000000000002)"""),
+)
+
+entry(
+ index = 1569,
+ label = "[OH] + O=[C]CO <=> O=CCO + [O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6272233711584689,B_g=-4.340965714311678,E_g=0.36334884809279405,L_g=0.5351601399119259,A_g=0.7892411701083133,K_g=-0.9517427793346345,S_h=0.07801807231124755,B_h=-9.219723203220967,E_h=0.3825839718121132,L_h=0.8747436407874819,A_h=2.547891525101398,K_h=-3.410048768241749,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.318, MAE_h(kcal/mol): 0.987)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.547, MAE_g(kcal/mol): 0.4, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.318, MAE_h(kcal/mol): 0.987)"""),
+)
+
+entry(
+ index = 1570,
+ label = "CC(=O)OO + [O]O <=> OO + CC(=O)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5157344242655099,B_g=-0.47157574084890225,E_g=-0.3779144695982389,L_g=0.26443163792949664,A_g=0.5557294071209234,K_g=-0.6608848376672775,S_h=-0.3273856175413537,B_h=-0.8520265491692769,E_h=-0.32497389661770426,L_h=0.2637792271021264,A_h=1.0839109503176085,K_h=-1.9069821874856236,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.188)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.168, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.188)"""),
+)
+
+entry(
+ index = 1571,
+ label = "CCCCOO + [O]O <=> OO + CCCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4338018869900411,B_g=-3.7087869530486897,E_g=-0.027313289244734414,L_g=0.48619267556548845,A_g=0.7448772338471398,K_g=-1.386702878804726,S_h=0.20494496529905656,B_h=-6.649319839345931,E_h=0.03591191734029895,L_h=0.6365037319163417,A_h=1.7789630561463745,K_h=-3.3781246204530166,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41700000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.6990000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41700000000000004, MAE_g(kcal/mol): 0.327, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9, MAE_h(kcal/mol): 0.6990000000000001)"""),
+)
+
+entry(
+ index = 1572,
+ label = "[H][H] + [O]O <=> OO + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34444359501652727,B_g=-1.0464889584780033,E_g=-0.025949823920118045,L_g=0.22372560057683694,A_g=0.20064198602190705,K_g=0.6020872281578801,S_h=-0.22434868956926912,B_h=-1.259849290404262,E_h=0.14119196568513945,L_h=0.22407746259609276,A_h=0.4078374021524541,K_h=-0.476325878108856,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.166, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.166, MAE_g(kcal/mol): 0.135, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.255, MAE_h(kcal/mol): 0.19899999999999998)"""),
+)
+
+entry(
+ index = 1573,
+ label = "O + [O]O <=> OO + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.520726466663702,B_g=-2.0093007305017276,E_g=-0.3898704477942029,L_g=0.42321670457742794,A_g=-0.6088532415698203,K_g=-0.797282683340056,S_h=0.04649709975291207,B_h=-4.348010285155531,E_h=-0.27334547575064455,L_h=0.44132293765163455,A_h=-0.42676464660492436,K_h=-2.4790365262082714,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.595, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23800000000000002, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.595, MAE_h(kcal/mol): 0.47700000000000004)"""),
+)
+
+entry(
+ index = 1574,
+ label = "[CH3] + C[CH2] <=> [CH2] + CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10469361164608076,B_g=-0.09780298043565394,E_g=-0.15984798316443335,L_g=0.11095382340534087,A_g=0.20364747410305065,K_g=0.5282035345728887,S_h=-0.005160642949085622,B_h=-0.057815328038974864,E_h=0.023376832904309724,L_h=0.12571003683788257,A_h=0.3435786008858567,K_h=-0.5028034950578578,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.08800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.038, MAE_g(kcal/mol): 0.03, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.08800000000000001)"""),
+)
+
+entry(
+ index = 1575,
+ label = "[CH3] + [H] <=> [CH2] + [H][H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10830752780218758,B_g=0.09128620262068643,E_g=-0.092239162256171,L_g=0.10267040503535968,A_g=0.001707996885137713,K_g=1.3002327875726039,S_h=0.0001026264222829527,B_h=0.22366695690696092,E_h=0.08649208260832565,L_h=0.13533492915627665,A_h=-0.013040886088669492,K_h=0.12211078159924474,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.14)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22699999999999998, MAE_h(kcal/mol): 0.14)"""),
+)
+
+entry(
+ index = 1576,
+ label = "C=C(C)CO + [CH2]C(=C)C <=> [CH2]C(=C)CO + C=C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.48586280492243605,B_g=-1.722716446276582,E_g=0.6600564958302793,L_g=0.09209988354021556,A_g=0.19851615298890302,K_g=-0.4494597468469259,S_h=-0.22459059470750753,B_h=-3.9397403859377405,E_h=0.653231838748463,L_h=0.3625278367145304,A_h=1.367885591233273,K_h=-2.4955593801958265,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.35100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.564)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.48, MAE_g(kcal/mol): 0.35100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7509999999999999, MAE_h(kcal/mol): 0.564)"""),
+)
+
+entry(
+ index = 1577,
+ label = "C=C(C)CO + [CH]=O <=> [CH2]C(=C)CO + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.34140145464171123,B_g=-1.9354170369167365,E_g=-0.14549494496228896,L_g=0.32748824396363657,A_g=0.846682644751829,K_g=-0.29803446076842915,S_h=0.0440633874530592,B_h=-4.2563575595981185,E_h=-0.17332136631843814,L_h=0.5587422256608016,A_h=1.9235197023906478,K_h=-2.06256384366658,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.226, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.41)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.226, MAE_g(kcal/mol): 0.162, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.41)"""),
+)
+
+entry(
+ index = 1578,
+ label = "C=C(C)CO + [H] <=> [CH2]C(=C)CO + [H][H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.046599726175195026,B_g=0.42690392532087973,E_g=-0.2014116841890292,L_g=0.09988483071625097,A_g=-0.13444061319066805,K_g=1.1950187133563739,S_h=-0.04067671551772176,B_h=0.8036455215215993,E_h=0.04580803663186939,L_h=0.14994453341412842,A_h=-0.3194027479794868,K_h=0.028317562091360448,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07400000000000001, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.22699999999999998)"""),
+)
+
+entry(
+ index = 1579,
+ label = "C=CC + [C]=O <=> [CH2]C=C + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.023413485197982208,B_g=-0.02166883601917202,E_g=-0.1913909470989723,L_g=0.10039063236893123,A_g=0.18186868120286118,K_g=0.4611591589871825,S_h=0.044715798280429396,B_h=0.1543134868198884,E_h=-0.014719561138869217,L_h=0.16904037841749212,A_h=0.06820991852449107,K_h=-0.629701066210729,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)"""),
+)
+
+entry(
+ index = 1580,
+ label = "COC + [CH]=O <=> [CH2]OC + C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16220106041820676,B_g=-0.2096877721002759,E_g=-0.15731164444229753,L_g=0.16002391417406125,A_g=-0.11957444287710892,K_g=0.38641047127152045,S_h=-0.15638800664175093,B_h=-0.11994096581383375,E_h=0.23059424041106022,L_h=0.20278247997238008,A_h=-0.6009876593477056,K_h=-0.648965511764986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.086, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.359, MAE_h(kcal/mol): 0.24600000000000002)"""),
+)
+
+entry(
+ index = 1581,
+ label = "COC + C[C]=O <=> [CH2]OC + CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13312846107719314,B_g=-0.14664582698360493,E_g=-0.2365758947384095,L_g=0.1376293627401741,A_g=-0.0076676598362834655,K_g=0.023963269603069454,S_h=-0.03854355202598324,B_h=-0.06290266640071551,E_h=0.10429043641568345,L_h=0.12493300821202592,A_h=-0.5547397951917664,K_h=-0.8926299600996537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.175)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.245, MAE_h(kcal/mol): 0.175)"""),
+)
+
+entry(
+ index = 1582,
+ label = "C + C[CH]C <=> [CH3] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.028141631081732534,B_g=-0.06300529282299847,E_g=-0.18059318138305877,L_g=0.09283292941366522,A_g=0.20118443996825983,K_g=0.2834615088042499,S_h=-0.02501885566083697,B_h=0.10160015806012318,E_h=0.03827965551154136,L_h=0.17916374192983192,A_h=0.16718577235766446,K_h=-0.9700176129597347,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.20199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33799999999999997, MAE_h(kcal/mol): 0.20199999999999999)"""),
+)
+
+entry(
+ index = 1583,
+ label = "C + [CH2]CC <=> [CH3] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0551397106008836,B_g=-0.08561975801892055,E_g=-0.1869926718582743,L_g=0.10487687311444317,A_g=0.2411940837411424,K_g=0.3987036505692713,S_h=-0.01955033344490249,B_h=0.04461317185814644,E_h=0.023420815656716706,L_h=0.1733726795295796,A_h=0.2590657421358451,K_h=-0.758313964707472,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.27, MAE_h(kcal/mol): 0.163)"""),
+)
+
+entry(
+ index = 1584,
+ label = "C + C[O] <=> [CH3] + CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.13903681081719743,B_g=-0.2634346955416051,E_g=-0.08144872699899196,L_g=0.07946217268194337,A_g=0.6156559072754333,K_g=0.6143437551619585,S_h=0.09139615950170388,B_h=-0.592520979509362,E_h=-0.1252408874788748,L_h=0.14012904916863742,A_h=1.159407344824189,K_h=-0.45647499585583917,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10300000000000001, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14300000000000002, MAE_h(kcal/mol): 0.11199999999999999)"""),
+)
+
+entry(
+ index = 1585,
+ label = "O + [CH2] <=> [CH3] + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4096920082122817,B_g=-1.7376192688838135,E_g=-0.3372450845392516,L_g=0.3393562566547866,A_g=-0.9579736692589566,K_g=0.09923975034761527,S_h=0.15874108389552435,B_h=-4.065098560756367,E_h=-0.2224427702983,L_h=0.3667501809456005,A_h=-1.1457946829542291,K_h=-1.4253490572529923,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.504)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.504)"""),
+)
+
+entry(
+ index = 1586,
+ label = "C + [O][O] <=> [CH3] + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5112994967311394,B_g=0.3001676242601677,E_g=-0.04532422635539261,L_g=-0.0573021959275601,A_g=0.005659114143031392,K_g=1.3620065633282068,S_h=0.5331955769710808,B_h=0.5927482237301314,E_h=0.2654945544459987,L_h=0.12310039352840177,A_h=-0.4803063172016877,K_h=0.17683998651099653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.396)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.636, MAE_h(kcal/mol): 0.396)"""),
+)
+
+entry(
+ index = 1587,
+ label = "C=C + C[CH]C <=> [CH]=C + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.02347945932659268,B_g=-0.09271564207391328,E_g=-0.1998869487722539,L_g=0.09028926023279489,A_g=0.2904620968956942,K_g=0.2057586462185857,S_h=0.025055507954509455,B_h=0.014814857102417672,E_h=0.0212656607887747,L_h=0.13457989190662348,A_h=0.3073294824437709,K_h=-0.8901595955061282,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.040999999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.12300000000000001)"""),
+)
+
+entry(
+ index = 1588,
+ label = "C=C + [CH2]CC <=> [CH]=C + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0846301460897635,B_g=-0.09447495217019246,E_g=-0.19782708986786035,L_g=0.1065702090821119,A_g=0.2918548840552485,K_g=0.2091746399888611,S_h=-0.031550294393273455,B_h=0.008840533233802926,E_h=0.002946844411267642,L_h=0.14287064073533914,A_h=0.3712657435260504,K_h=-0.8651334093865569,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.105)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.057, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.172, MAE_h(kcal/mol): 0.105)"""),
+)
+
+entry(
+ index = 1589,
+ label = "[H][H] + [C]=C <=> [CH]=C + [H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.01590709545385767,B_g=-0.05501509280239715,E_g=-0.11736064433929091,L_g=0.09671807254294844,A_g=0.10920917422653068,K_g=1.34135666107313,S_h=0.13979184806685058,B_h=-0.004237005148539048,E_h=0.07692583395980755,L_h=0.17308679163893423,A_h=0.038286985970275855,K_h=0.24315131622325295,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.19699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.313, MAE_h(kcal/mol): 0.19699999999999998)"""),
+)
+
+entry(
+ index = 1590,
+ label = "C=C=C + [C]=O <=> [CH]=C=C + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08007793121564111,B_g=0.15572826535564624,E_g=-0.21446723119516767,L_g=0.09194594390679112,A_g=0.18128224450410146,K_g=0.5753163928594984,S_h=0.03981905184578566,B_h=0.33992070197734287,E_h=-0.046980910029388846,L_h=0.061223991350515795,A_h=0.13117855905381706,K_h=-0.2900442607478278,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.055)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.068, MAE_h(kcal/mol): 0.055)"""),
+)
+
+entry(
+ index = 1591,
+ label = "C=C=C + [O][O] <=> [CH]=C=C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3258902039595163,B_g=0.3681356376464203,E_g=-0.18555590194631302,L_g=-0.00012461779848644256,A_g=0.12172226728631641,K_g=1.0564510518981842,S_h=0.38113987144141737,B_h=0.7070593972358717,E_h=0.07208040073630528,L_h=0.08376515195909291,A_h=-0.21341897559613465,K_h=0.04872555920819905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.217)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.217)"""),
+)
+
+entry(
+ index = 1592,
+ label = "C=CC + [C]=O <=> [CH]=CC + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.04316174102871611,B_g=0.06656056530922934,E_g=-0.10198867237305151,L_g=0.056613132806517405,A_g=0.06760882090826234,K_g=0.5582584153843247,S_h=0.1276159561088517,B_h=0.24636938760769697,E_h=0.09692332538751434,L_h=0.08509929544877129,A_h=-0.03182152136644984,K_h=-0.43266566588619415,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.222, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.222, MAE_h(kcal/mol): 0.134)"""),
+)
+
+entry(
+ index = 1593,
+ label = "C=CC=C + [O]O <=> [CH]=CC=C + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06459600236838424,B_g=-1.413788923828691,E_g=0.00047647981774228044,L_g=0.17000066851171114,A_g=0.5323085914642067,K_g=-0.15248820259499873,S_h=0.08391176113378283,B_h=-1.7449643885357795,E_h=0.1375780495290326,L_h=0.18440501992499703,A_h=0.6138526144267472,K_h=-1.130708598878635,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.276)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.268, MAE_g(kcal/mol): 0.22, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.35700000000000004, MAE_h(kcal/mol): 0.276)"""),
+)
+
+entry(
+ index = 1594,
+ label = "C=CC=C + [C]=O <=> [CH]=CC=C + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.017893649770906257,B_g=0.08644809985591866,E_g=-0.19238055902812937,L_g=0.08084029892402875,A_g=0.1517331653453456,K_g=0.42957221230023657,S_h=0.06214762915106236,B_h=0.27399055611928025,E_h=-0.009185064794324268,L_h=0.11731666158688395,A_h=0.008129478736556754,K_h=-0.5987738608098876,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.126)"""),
+)
+
+entry(
+ index = 1595,
+ label = "C=CC=C + [O][O] <=> [CH]=CC=C + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3279867151575824,B_g=0.38852164338705547,E_g=-0.11864347461782783,L_g=-0.012359153426361305,A_g=0.01933041968286759,K_g=1.065203619627173,S_h=0.3752535130776167,B_h=0.7345999307013756,E_h=0.1545553919581268,L_h=0.10062520704843514,A_h=-0.36032136863544695,K_h=0.08280486186487383,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.282)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.455, MAE_h(kcal/mol): 0.282)"""),
+)
+
+entry(
+ index = 1596,
+ label = "C=O + [C]=O <=> [CH]=O + [CH]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5394997714827479,B_g=0.07689651212486956,E_g=-0.37679290941186094,L_g=0.25829604396872297,A_g=-0.11542540323338381,K_g=-0.11467769644246516,S_h=-0.5556121197811715,B_h=0.4532642549301297,E_h=-0.19284970838713716,L_h=0.20562669796136473,A_h=0.123708821603365,K_h=-1.121912048397239,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.106, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.2, MAE_h(kcal/mol): 0.16399999999999998)"""),
+)
+
+entry(
+ index = 1597,
+ label = "O + [C]=O <=> [CH]=O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.029006625212403134,B_g=1.0951192217226537,E_g=-0.7126305458740891,L_g=0.11907597168316313,A_g=-1.9870454577837957,K_g=1.1772863336776265,S_h=0.6267395608819921,B_h=-0.20690219778116717,E_h=-0.55650643574678,L_h=0.1282830278536909,A_h=-2.7914093642613755,K_h=-0.08106021268606364,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.441)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.363, MAE_g(kcal/mol): 0.27399999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.564, MAE_h(kcal/mol): 0.441)"""),
+)
+
+entry(
+ index = 1598,
+ label = "[H][H] + C[CH]C <=> [H] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06578353668337268,B_g=0.00885519415127192,E_g=-0.05110795829691045,L_g=0.058218503269372175,A_g=0.10077914668185955,K_g=1.2291493292241902,S_h=0.14276068385432172,B_h=0.10442971513163889,E_h=0.22919412279277138,L_h=0.07960145139789883,A_h=0.07990933066474767,K_h=0.14789933542720385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.136)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.215, MAE_h(kcal/mol): 0.136)"""),
+)
+
+entry(
+ index = 1599,
+ label = "[H][H] + [CH2]CC <=> [H] + CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.055520894455077414,B_g=-0.01614167013336156,E_g=-0.05703829941311822,L_g=0.09318479143292106,A_g=0.10700270614744721,K_g=1.2214450170942341,S_h=0.03460709568555855,B_h=0.06746954219230691,E_h=0.1606030204140865,L_h=0.11700878232003509,A_h=0.17675935146491706,K_h=0.15327256167958986,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.12)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.188, MAE_h(kcal/mol): 0.12)"""),
+)
+
+entry(
+ index = 1600,
+ label = "CC(C)(C)OO + [H] <=> [H][H] + CC(C)(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5763133352473899,B_g=-2.6292156343019033,E_g=-0.08874986389855061,L_g=0.4805189005049881,A_g=0.047985182876014894,K_g=-0.17134214246012405,S_h=-0.1957599005047323,B_h=-5.023856589099915,E_h=0.073773736703974,L_h=0.6853025957118858,A_h=0.8682195325137798,K_h=-2.4766614575782944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.685, MAE_h(kcal/mol): 0.504)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.281, MAE_g(kcal/mol): 0.207, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.685, MAE_h(kcal/mol): 0.504)"""),
+)
+
+entry(
+ index = 1601,
+ label = "CC(C)COO + [H] <=> [H][H] + CC(C)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3989822080011821,B_g=-2.9491095230166016,E_g=0.04280254855072577,L_g=0.420958923287203,A_g=0.23002979508850402,K_g=-0.02968102741597682,S_h=0.13797389430069543,B_h=-5.584841935133473,E_h=0.15879972756540034,L_h=0.5940457149261372,A_h=1.1388014253215193,K_h=-2.2555968135220796,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.525)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.218, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.525)"""),
+)
+
+entry(
+ index = 1602,
+ label = "CC(C)OO + [H] <=> [H][H] + CC(C)O[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6005844841173082,B_g=-2.673117751662804,E_g=-0.048476323611226155,L_g=0.47988115059508685,A_g=0.025737240616817644,K_g=-0.1640703273955034,S_h=-0.2046297555734732,B_h=-5.147074269968068,E_h=0.08936562243224831,L_h=0.6773490479849569,A_h=0.9732063625092405,K_h=-2.4447373097895615,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.516)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.6990000000000001, MAE_h(kcal/mol): 0.516)"""),
+)
+
+entry(
+ index = 1603,
+ label = "CCCCOO + [H] <=> [H][H] + CCCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.328778404700908,B_g=-2.8692295141867916,E_g=0.018238181331427596,L_g=0.40961870362493674,A_g=0.29725010168383803,K_g=0.024168522447635364,S_h=0.16488400831503253,B_h=-5.413954281114888,E_h=0.15204104461219442,L_h=0.62502423353812,A_h=1.1000892727446425,K_h=-2.3015734507048426,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7140000000000001, MAE_h(kcal/mol): 0.535)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.289, MAE_g(kcal/mol): 0.21100000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7140000000000001, MAE_h(kcal/mol): 0.535)"""),
+)
+
+entry(
+ index = 1604,
+ label = "CCCOO + [H] <=> [H][H] + CCCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3547502199972295,B_g=-2.804193684294338,E_g=0.024447079879546234,L_g=0.4097726432583612,A_g=0.2281018844413314,K_g=0.058636339417238476,S_h=0.13405942933647422,B_h=-5.3538151976570765,E_h=0.15176981763901806,L_h=0.6315043590594149,A_h=1.058943407867913,K_h=-2.2632864647345667,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.54)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.214, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.713, MAE_h(kcal/mol): 0.54)"""),
+)
+
+entry(
+ index = 1605,
+ label = "CCOO + [H] <=> [H][H] + CCO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.519766176569483,B_g=-2.619781333910607,E_g=-0.014558291046710291,L_g=0.4466008679404722,A_g=0.04808047883956334,K_g=-0.021976715286020874,S_h=-0.07006452458431871,B_h=-5.113588734468889,E_h=0.12074731627462837,L_h=0.6408360330284293,A_h=0.9755960920566863,K_h=-2.2441832892724682,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.526)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.287, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.698, MAE_h(kcal/mol): 0.526)"""),
+)
+
+entry(
+ index = 1606,
+ label = "COO + [H] <=> [H][H] + CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4487853446433522,B_g=-2.6275222983342346,E_g=0.02725464557485844,L_g=0.4152558263917646,A_g=0.05290392068686212,K_g=-0.025744571075552135,S_h=0.0262650336457014,B_h=-5.17144804526027,E_h=0.1360386531947883,L_h=0.6296350920821183,A_h=0.9875813920875883,K_h=-2.3582159053462974,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.5479999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.28600000000000003, MAE_g(kcal/mol): 0.222, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.5479999999999999)"""),
+)
+
+entry(
+ index = 1607,
+ label = "O + [H] <=> [OH] + [H][H]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3621613137778056,B_g=-1.3725331020709441,E_g=-0.38023822501707427,L_g=0.3170350098082444,A_g=-1.1919839034402924,K_g=0.3701295224222035,S_h=0.11151093826916261,B_h=-3.4424127435545517,E_h=-0.24312199438831497,L_h=0.4031312476449072,A_h=-1.6121657981016388,K_h=-1.4240075833045793,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.584, MAE_h(kcal/mol): 0.467)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.27399999999999997, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.584, MAE_h(kcal/mol): 0.467)"""),
+)
+
+entry(
+ index = 1608,
+ label = "[OH] + [OH] <=> [O] + O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9543964053965223,B_g=-2.740022848532554,E_g=-0.02025405748341417,L_g=0.5218773486850181,A_g=0.10630631256767002,K_g=-0.9832784128104389,S_h=-0.3477642928232543,B_h=-5.5262349175511725,E_h=-0.056334575374606545,L_h=0.6348470482423454,A_h=1.4532707745726896,K_h=-3.0939740485277234,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.61)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.303, MAE_g(kcal/mol): 0.25, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.762, MAE_h(kcal/mol): 0.61)"""),
+)
+
+entry(
+ index = 1609,
+ label = "CC(=O)COO + [O][O] <=> [O]O + CC(=O)CO[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5318760943988714,B_g=0.03496628816354889,E_g=-0.6665879345627158,L_g=0.3339903608611351,A_g=0.16830000208530796,K_g=-0.39416609661261787,S_h=-0.5399395990068176,B_h=0.2554518259797383,E_h=-0.4391164695725512,L_h=0.41966143209119705,A_h=0.1929669957268891,K_h=-1.5021282820381097,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.261)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09699999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.40700000000000003, MAE_h(kcal/mol): 0.261)"""),
+)
+
+entry(
+ index = 1610,
+ label = "O + [O][O] <=> [O]O + [OH]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13297452144376873,B_g=-2.0261168028386627,E_g=-0.3312341083769644,L_g=0.25676397809321316,A_g=-0.6025710384343569,K_g=-0.04171764065802028,S_h=0.9023941311340031,B_h=-4.5102040151150025,E_h=-0.15297934333021002,L_h=0.2962531592959465,A_h=-0.8955328217585143,K_h=-1.5342723435888774,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.474)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.251, MAE_g(kcal/mol): 0.193, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.608, MAE_h(kcal/mol): 0.474)"""),
+)
+
+entry(
+ index = 1611,
+ label = "OO + [O][O] <=> [O]O + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07484398367921051,B_g=-1.4007626986574904,E_g=-0.441696791047094,L_g=0.2634200346241361,A_g=-0.21355092385335558,K_g=0.16978808520841077,S_h=0.7848795471612878,B_h=-3.5969974573476162,E_h=-0.38620521842695454,L_h=0.43649216534560137,A_h=0.27015672620113856,K_h=-1.7068533335751315,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.418)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.153, MAE_g(kcal/mol): 0.12, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.517, MAE_h(kcal/mol): 0.418)"""),
+)
+
+entry(
+ index = 1612,
+ label = "OCCCCOO + [O]O <=> [O]OCCCCO + OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.638057789168055,B_g=-5.142881247571936,E_g=0.1933408491223484,L_g=0.6453222737739411,A_g=0.5620995757612011,K_g=-2.120782346935952,S_h=-0.4168611968546194,B_h=-9.190657934338688,E_h=0.28071258677881367,L_h=0.9841873896935165,A_h=1.827043534985938,K_h=-4.521214364134216,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.62, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.319, MAE_h(kcal/mol): 0.9640000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.62, MAE_g(kcal/mol): 0.455, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.319, MAE_h(kcal/mol): 0.9640000000000001)"""),
+)
+
+entry(
+ index = 1613,
+ label = "OCCCCOO + [O][O] <=> [O]OCCCCO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25033516578305964,B_g=1.8940072755255648,E_g=-0.4176235645630071,L_g=0.03723139991250834,A_g=0.5483036524228784,K_g=0.7185462260728279,S_h=-0.764940699403457,B_h=3.303698472921672,E_h=-0.18862003369733257,L_h=0.1602291670186272,A_h=0.7910298020395304,K_h=0.49627938678415584,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.546)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.711, MAE_h(kcal/mol): 0.546)"""),
+)
+
+entry(
+ index = 1614,
+ label = "OCOO + [O][O] <=> [O]OCO + [O]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2479894189880207,B_g=-3.15490482152886,E_g=-0.3568613921127645,L_g=0.4810906762862788,A_g=0.15792007251726073,K_g=-0.6778841714725751,S_h=0.47793124857171077,B_h=-6.673854884730291,E_h=-0.33757495518230396,L_h=0.7690750781297131,A_h=0.9396988356338566,K_h=-2.9175958809170006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.93, MAE_h(kcal/mol): 0.706)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.376, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.93, MAE_h(kcal/mol): 0.706)"""),
+)
+
+entry(
+ index = 1615,
+ label = "C#C + C[CH2] <=> [CH]=CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14458596807921137,B_g=-0.26183665553748486,E_g=-0.1736219151265525,L_g=0.13048216547403987,A_g=0.3958154498278796,K_g=0.4850271326267035,S_h=0.024982203367164488,B_h=-0.5198394811568279,E_h=-0.08064237653819734,L_h=0.2081263843898281,A_h=0.5616084350259897,K_h=-0.5860555149055359,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.06, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.163, MAE_h(kcal/mol): 0.114)"""),
+)
+
+entry(
+ index = 1616,
+ label = "C#C + [CH3] <=> [CH]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16571235015203062,B_g=-0.21305245265940984,E_g=-0.17063841842161237,L_g=0.14182971559504062,A_g=0.29419330039155295,K_g=0.7260746071931559,S_h=0.021969384827286376,B_h=-0.43422705359664193,E_h=-0.06862042421362288,L_h=0.183371425243433,A_h=0.5246702534628612,K_h=-0.24382571842682663,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.126, MAE_h(kcal/mol): 0.09300000000000001)"""),
+)
+
+entry(
+ index = 1617,
+ label = "C#C + [C]#C <=> [CH]=CC#C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7182310163472445,B_g=-0.24387703163796812,E_g=-0.0696686798126559,L_g=-0.040618071847845785,A_g=0.4369393233284057,K_g=1.5903430224490422,S_h=0.8904088311031013,B_h=-0.16664331841131175,E_h=0.14764276937149645,L_h=0.008583967178095545,A_h=0.18698534139953985,K_h=0.9763951120587466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.213, MAE_h(kcal/mol): 0.154)"""),
+)
+
+entry(
+ index = 1618,
+ label = "C#C + [H] <=> [CH]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.048732889666933545,B_g=0.12204480747063426,E_g=-0.13358294951873195,L_g=0.10029533640538278,A_g=0.03177020815530836,K_g=1.322656660841429,S_h=0.065109134479799,B_h=0.2654065889411847,E_h=0.034460486510868624,L_h=0.1376293627401741,A_h=0.017519796375446928,K_h=0.16904037841749212,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.142)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.142)"""),
+)
+
+entry(
+ index = 1619,
+ label = "C#C + [OH] <=> [CH]=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.27968632255598413,B_g=-2.252547342688529,E_g=0.5418821705714593,L_g=0.06621603374870798,A_g=3.0933802813702296,K_g=0.8003541455498102,S_h=0.9083391331676798,B_h=-4.053567749167004,E_h=0.5568949500597085,L_h=0.12723477225465787,A_h=5.21608320849462,K_h=-0.3332866368226235,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.919, MAE_h(kcal/mol): 0.6629999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.504, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.919, MAE_h(kcal/mol): 0.6629999999999999)"""),
+)
+
+entry(
+ index = 1620,
+ label = "C#CC#C + [H] <=> C#C[C]=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12190552875467883,B_g=0.06707369742064409,E_g=-0.12549745353458217,L_g=0.11019878615568772,A_g=0.04458385002320846,K_g=1.1664958984204474,S_h=-0.01371528829224318,B_h=0.16240631326277266,E_h=0.052427440869119844,L_h=0.13835507815488926,A_h=0.04770662544410401,K_h=0.0016713445914652298,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.028999999999999998, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.209, MAE_h(kcal/mol): 0.131)"""),
+)
+
+entry(
+ index = 1621,
+ label = "C#CC#C + [H] <=> [CH]=CC#C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.03409396357414379,B_g=0.07721905230918742,E_g=-0.11817432525882005,L_g=0.09013532059937046,A_g=0.08620619471768028,K_g=1.295467989395181,S_h=0.09475350960210333,B_h=0.16064700316649347,E_h=0.06300529282299847,L_h=0.12057138526500043,A_h=0.06073285061530451,K_h=0.154086242599119,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.026000000000000002, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.026000000000000002, MAE_g(kcal/mol): 0.021, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.204, MAE_h(kcal/mol): 0.129)"""),
+)
+
+entry(
+ index = 1622,
+ label = "C#CC + [CH3] <=> C[C]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16869584685697078,B_g=-0.19178679187063516,E_g=-0.2009571957474904,L_g=0.1328059208928753,A_g=0.3863298362254409,K_g=0.6098575144164464,S_h=0.05236879719924387,B_h=-0.4003749951607365,E_h=-0.15599949232882263,L_h=0.155178480950559,A_h=0.5577819355665825,K_h=-0.3136629987903759,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09699999999999999, MAE_h(kcal/mol): 0.07400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.078, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.09699999999999999, MAE_h(kcal/mol): 0.07400000000000001)"""),
+)
+
+entry(
+ index = 1623,
+ label = "C#CC + [H] <=> C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10401187898377258,B_g=0.08329600260008511,E_g=-0.10239917806218332,L_g=0.06225025557334532,A_g=0.08643343893844967,K_g=1.436176144803844,S_h=0.24656730999352838,B_h=0.20384539648888206,E_h=0.07545241175417372,L_h=0.10239917806218332,A_h=-0.013458722236535797,K_h=0.3047858132629006,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24, MAE_h(kcal/mol): 0.14800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.024, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.24, MAE_h(kcal/mol): 0.14800000000000002)"""),
+)
+
+entry(
+ index = 1624,
+ label = "C#CC + [H] <=> [CH]=CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06679513998873322,B_g=0.11469235735993415,E_g=-0.15456272241686128,L_g=0.10684143605528826,A_g=0.051305880682741854,K_g=1.1739069922010235,S_h=0.04590333259541785,B_h=0.26863199078436323,E_h=0.02424182703498033,L_h=0.1210918478351497,A_h=0.0859203068270349,K_h=0.02347945932659268,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.11800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.03, MAE_g(kcal/mol): 0.022000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.193, MAE_h(kcal/mol): 0.11800000000000001)"""),
+)
+
+entry(
+ index = 1625,
+ label = "C#CC=C + [H] <=> C=[C]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0035772638624343516,B_g=0.07383238037384998,E_g=-0.10884265128980584,L_g=0.0839997266385968,A_g=0.0429564881841502,K_g=1.252416205247482,S_h=0.11343151845760074,B_h=0.20395535336989953,E_h=0.07238094954441965,L_h=0.11656162433723077,A_h=0.006853978916754342,K_h=0.0822550774597866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.019, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23199999999999998, MAE_h(kcal/mol): 0.14300000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027999999999999997, MAE_g(kcal/mol): 0.019, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23199999999999998, MAE_h(kcal/mol): 0.14300000000000002)"""),
+)
+
+entry(
+ index = 1626,
+ label = "C#CC=C + [H] <=> [CH]=CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06186907171915149,B_g=0.11538875093971132,E_g=-0.1232689940792952,L_g=0.09552320776922547,A_g=0.08858126334765719,K_g=1.2848461546888954,S_h=0.06164915795711659,B_h=0.22841709416691475,E_h=0.05442132564490292,L_h=0.11670823351192071,A_h=0.07520317615720086,K_h=0.15112473727038234,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027000000000000003, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.027000000000000003, MAE_g(kcal/mol): 0.02, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.182, MAE_h(kcal/mol): 0.114)"""),
+)
+
+entry(
+ index = 1627,
+ label = "C=C(C)C + [CH]=O <=> [CH2]C(C)(C)C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.19001282085688695,B_g=-0.48082677977183697,E_g=-0.18301956322417715,L_g=0.06389227832987256,A_g=0.6045722536688743,K_g=0.5035658627662454,S_h=0.3928026312880015,B_h=-0.7190080449731012,E_h=-0.06131928731406425,L_h=0.11160623423271107,A_h=0.629437169696287,K_h=-0.528416117876189,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.13699999999999998, MAE_g(kcal/mol): 0.085, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.099)"""),
+)
+
+entry(
+ index = 1628,
+ label = "C=C(C)C + [H] <=> [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10769909972722437,B_g=0.04208416359474511,E_g=-0.11427452121206784,L_g=0.06241885612423874,A_g=0.05873896583952143,K_g=1.187864185631505,S_h=0.2253236405809572,B_h=0.15009847304755283,E_h=0.13080470565835772,L_h=0.0759655438655885,A_h=0.027892395484759646,K_h=0.03489298357620392,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.146)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027999999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.146)"""),
+)
+
+entry(
+ index = 1629,
+ label = "C=C(C)C + [OH] <=> C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.49191043337839585,B_g=-2.3931821935098467,E_g=1.0312782566039227,L_g=-0.15349980590035928,A_g=4.471528514831799,K_g=1.1846241228708576,S_h=1.0171744539987513,B_h=-4.802740631832559,E_h=1.2445506230253673,L_h=-0.017519796375446928,A_h=7.403712008630447,K_h=-0.10882799037233684,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.41600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.7)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5770000000000001, MAE_g(kcal/mol): 0.41600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.878, MAE_h(kcal/mol): 0.7)"""),
+)
+
+entry(
+ index = 1630,
+ label = "C=C(C)C + [OH] <=> [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3084803644650868,B_g=-2.3765273912650704,E_g=0.8402098496892684,L_g=-0.08196185911040672,A_g=4.038980136285356,K_g=0.8187609274321312,S_h=0.7283323884833809,B_h=-4.633201782221121,E_h=1.0224743756637924,L_h=0.05225884031822641,A_h=6.935163747238892,K_h=-0.5344490854146797,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.515, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.65)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.515, MAE_g(kcal/mol): 0.364, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.815, MAE_h(kcal/mol): 0.65)"""),
+)
+
+entry(
+ index = 1631,
+ label = "C=C(C)C + [O]O <=> C[C](C)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.8149124365965205,B_g=-3.048202664189527,E_g=0.22316115525428068,L_g=0.014829518019886667,A_g=1.5303578786246563,K_g=0.0044495884518394495,S_h=1.4638632874440374,B_h=-4.239387547627759,E_h=0.19553265628396294,L_h=-0.027701803557662733,A_h=1.7630486302337827,K_h=-0.8772726490508832,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.578)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.389, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.731, MAE_h(kcal/mol): 0.578)"""),
+)
+
+entry(
+ index = 1632,
+ label = "C=C(C)C + [O]O <=> [CH2]C(C)(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10958302762199001,B_g=-2.3137493426628413,E_g=0.08141207470531948,L_g=0.15121270277519633,A_g=1.1913828058240636,K_g=-0.4245801699020444,S_h=0.3945252890906082,B_h=-3.1310588392655423,E_h=0.09698196905739032,L_h=0.1518944354375045,A_h=1.6140204041614663,K_h=-1.4220650117399378,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40399999999999997, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.45399999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.40399999999999997, MAE_g(kcal/mol): 0.321, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.562, MAE_h(kcal/mol): 0.45399999999999996)"""),
+)
+
+entry(
+ index = 1633,
+ label = "C=C(C)C=O + [CH3] <=> [CH2]C(C)(C)C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.10791901348925928,B_g=-0.2543009439584223,E_g=-0.31760678558953515,L_g=0.10137291383935379,A_g=0.7023605731870594,K_g=0.42022587741375333,S_h=0.25632415056914337,B_h=-0.33382176031024163,E_h=-0.2074886344799269,L_h=0.1580007075633402,A_h=0.8099130637395937,K_h=-0.6576887576590369,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.08900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.111, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12, MAE_h(kcal/mol): 0.08900000000000001)"""),
+)
+
+entry(
+ index = 1634,
+ label = "C=C(C)C=O + [H] <=> C=C(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07690384258360405,B_g=-0.07254955009531307,E_g=-0.1723024325543431,L_g=0.07088553596258233,A_g=0.5179555532620623,K_g=1.110740429285866,S_h=0.2638745230656749,B_h=-0.12187620691974083,E_h=-0.06998388953823925,L_h=0.11835025626844797,A_h=0.6441787222113597,K_h=-0.05307252123775555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07, MAE_g(kcal/mol): 0.052000000000000005, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.11699999999999999)"""),
+)
+
+entry(
+ index = 1635,
+ label = "C=C(C)C=O + [H] <=> C[C](C)C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.042641278458566856,B_g=0.02578855382795912,E_g=-0.21209949302392525,L_g=0.11717738287092849,A_g=0.02487224648614704,K_g=0.9367153389289162,S_h=0.020151431061131212,B_h=0.19888267592562786,E_h=0.014756213432541701,L_h=0.14699768900286075,A_h=-0.08270956590132539,K_h=-0.35914116477919306,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.035, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17300000000000001)"""),
+)
+
+entry(
+ index = 1636,
+ label = "C=C(C)C=O + [O]O <=> [CH2]C(C)(C=O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20339090804734328,B_g=-4.2862071875649885,E_g=-0.3398547278487324,L_g=0.47510902195892957,A_g=0.832454224348171,K_g=-1.8107112729254797,S_h=0.8642317629622137,B_h=-6.193145392298206,E_h=-0.08405837030847277,L_h=0.4896673130056398,A_h=1.0525732392276355,K_h=-3.3930934171888585,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.042, MAE_h(kcal/mol): 0.821)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.61, MAE_g(kcal/mol): 0.483, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.042, MAE_h(kcal/mol): 0.821)"""),
+)
+
+entry(
+ index = 1637,
+ label = "C=C(C)CO + [H] <=> C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2228386150699628,B_g=-0.9952857042175444,E_g=-0.24385504026176463,L_g=0.17653210724414764,A_g=0.03856554340218673,K_g=0.6952353672971286,S_h=0.6012295644859439,B_h=-1.7413651332971414,E_h=0.04884284654795099,L_h=0.22404814076115478,A_h=-0.09341936611242495,K_h=-0.7665680612425151,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37799999999999995, MAE_h(kcal/mol): 0.3)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14, MAE_g(kcal/mol): 0.10099999999999999, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37799999999999995, MAE_h(kcal/mol): 0.3)"""),
+)
+
+entry(
+ index = 1638,
+ label = "C=C(C)CO + [H] <=> [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06637730384086692,B_g=-0.8301158080118665,E_g=-0.2434152127376948,L_g=0.21078001045171588,A_g=0.07779815854921265,K_g=0.5131907550846395,S_h=0.12597393335232446,B_h=-1.3631501148907885,E_h=-0.0012315170673954327,L_h=0.2606197993875584,A_h=0.06112869538696732,K_h=-0.9848544614383556,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.22399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.297, MAE_h(kcal/mol): 0.22399999999999998)"""),
+)
+
+entry(
+ index = 1639,
+ label = "C=C(C)CO + [O]O <=> C[C](CO)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.31479921989422294,B_g=-3.890736269297631,E_g=0.14040760660054832,L_g=0.4102271316999,A_g=1.4930751655010064,K_g=-1.2042844131967776,S_h=0.1612334398652532,B_h=-6.805333992592222,E_h=0.02407322648408691,L_h=0.6063315637651536,A_h=2.617215673353533,K_h=-3.0111765171215845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.995, MAE_h(kcal/mol): 0.765)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.524, MAE_g(kcal/mol): 0.39399999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.995, MAE_h(kcal/mol): 0.765)"""),
+)
+
+entry(
+ index = 1640,
+ label = "C=C(C)CO + [O]O <=> [CH2]C(C)(CO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.30356162665423964,B_g=-3.511099141896785,E_g=0.016178322427034045,L_g=0.40472928764902744,A_g=1.366140942054463,K_g=-1.3548666965208072,S_h=0.20064931648064152,B_h=-6.114064403470457,E_h=-0.08798016573142846,L_h=0.5694300344956976,A_h=2.4429266864821404,K_h=-3.186015288398063,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.354, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.883, MAE_h(kcal/mol): 0.6779999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.465, MAE_g(kcal/mol): 0.354, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.883, MAE_h(kcal/mol): 0.6779999999999999)"""),
+)
+
+entry(
+ index = 1641,
+ label = "C=C(C)COO + [O]O <=> C[C](COO)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.44299428224309984,B_g=-5.4713884252996685,E_g=0.20255523575161063,L_g=0.5679859341250018,A_g=1.616336829121567,K_g=-1.959211705968912,S_h=0.02259247381971859,B_h=-9.44200470342711,E_h=0.06601078090414209,L_h=0.8686080468267081,A_h=2.9284156380091173,K_h=-4.168985821941653,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.696, MAE_g(kcal/mol): 0.53, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3519999999999999, MAE_h(kcal/mol): 1.032)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.696, MAE_g(kcal/mol): 0.53, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.3519999999999999, MAE_h(kcal/mol): 1.032)"""),
+)
+
+entry(
+ index = 1642,
+ label = "C=C(C)COO + [O]O <=> [CH2]C(C)(COO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.28352748293286034,B_g=-5.334499438891679,E_g=0.015591885728274314,L_g=0.5854104345369002,A_g=1.57195090148419,K_g=-2.019995869795358,S_h=0.15406425122291548,B_h=-8.929920847611378,E_h=-0.033881380270843385,L_h=0.8385824878502102,A_h=2.6683896057790535,K_h=-4.036429136645751,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7090000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.314, MAE_h(kcal/mol): 0.995)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.7090000000000001, MAE_g(kcal/mol): 0.529, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.314, MAE_h(kcal/mol): 0.995)"""),
+)
+
+entry(
+ index = 1643,
+ label = "C=C(C)O + [CH3] <=> [CH2]C(C)(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06871572017717134,B_g=-0.3745424585803704,E_g=-0.26446829022316914,L_g=0.11258118524439911,A_g=0.525183385574276,K_g=0.35007338732462073,S_h=0.2330499440871166,B_h=-0.48974794805171934,E_h=-0.12919200473676848,L_h=0.13408875117141222,A_h=0.6807137285440908,K_h=-0.715152223678756,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.102, MAE_h(kcal/mol): 0.08)"""),
+)
+
+entry(
+ index = 1644,
+ label = "C=C(C)O + [H] <=> C[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.39825649258646695,B_g=0.5253080033727625,E_g=-0.17897315000273503,L_g=0.012769659115493114,A_g=-0.1517331653453456,K_g=1.475372107657197,S_h=0.4535281514445715,B_h=0.922508909901462,E_h=0.24661129274593535,L_h=0.026015798048728514,A_h=-0.40467064397915153,K_h=0.4239644113683466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.3)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11599999999999999, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.46399999999999997, MAE_h(kcal/mol): 0.3)"""),
+)
+
+entry(
+ index = 1645,
+ label = "C=C(C)O + [H] <=> [CH2]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.301721681511881,B_g=0.34601964364444404,E_g=-0.16333728152205373,L_g=0.01994617821656531,A_g=0.0950320670340142,K_g=1.412278849329385,S_h=0.42270357246601314,B_h=0.593466608686112,E_h=0.11058730046861603,L_h=0.04305178414769866,A_h=-0.08477675526445344,K_h=0.33312536673046445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.2)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.062, MAE_g(kcal/mol): 0.049, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.314, MAE_h(kcal/mol): 0.2)"""),
+)
+
+entry(
+ index = 1646,
+ label = "C=C(O)CC + [H] <=> CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3716249360040408,B_g=0.568594362199965,E_g=-0.1742669954951882,L_g=0.008503332132016081,A_g=-0.1488669559801574,K_g=1.4571632481607077,S_h=0.4442257993104953,B_h=0.9467214151015043,E_h=0.24375974429821617,L_h=0.008129478736556754,A_h=-0.40528640251284925,K_h=0.4256357559598118,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.28800000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.091, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.433, MAE_h(kcal/mol): 0.28800000000000003)"""),
+)
+
+entry(
+ index = 1647,
+ label = "C=C(O)CC + [O]O <=> [CH2]C(O)(CC)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.9565515602644642,B_g=-3.5877904011770885,E_g=0.0952886330897216,L_g=0.14394088771057564,A_g=1.5990149551319517,K_g=-0.7924005978228813,S_h=1.6755376138613618,B_h=-4.7496021364661924,E_h=0.4012326588326726,L_h=0.04483308562018134,A_h=2.235885209985018,K_h=-1.925660196341121,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.637, MAE_g(kcal/mol): 0.441, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.052, MAE_h(kcal/mol): 0.7020000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.637, MAE_g(kcal/mol): 0.441, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.052, MAE_h(kcal/mol): 0.7020000000000001)"""),
+)
+
+entry(
+ index = 1648,
+ label = "C=C + C[C]=O <=> [CH2]CC(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.052581380502544274,B_g=-0.2731182315298752,E_g=-0.22456860333130402,L_g=0.11042603037645711,A_g=0.513315372883126,K_g=0.34209051776275384,S_h=0.13968189118583313,B_h=-0.4311702523043568,E_h=-0.1262524907842353,L_h=0.1510294413068339,A_h=0.5367288580811082,K_h=-0.635829329712768,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.083)"""),
+)
+
+entry(
+ index = 1649,
+ label = "C=C + [CH2]C=O <=> [CH2]CCC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.09836742575821017,B_g=-0.23661987749081648,E_g=-0.014521638753037807,L_g=0.020774520053563426,A_g=1.1278203981372432,K_g=0.7143458732179613,S_h=0.2558330098339321,B_h=-0.42179459558293564,E_h=-0.0018179537661551623,L_h=0.12178091095619238,A_h=1.7422301274278122,K_h=-0.33119745608329193,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.132, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.16, MAE_h(kcal/mol): 0.12300000000000001)"""),
+)
+
+entry(
+ index = 1650,
+ label = "C=C + [CH2]CO <=> [CH2]CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.022086672167038322,B_g=-1.8966315797525146,E_g=-0.10053724154362116,L_g=0.21126382072819266,A_g=0.9068803718795151,K_g=0.14228420403657943,S_h=0.6690216468625687,B_h=-4.2742072266166184,E_h=-0.1902107432427184,L_h=0.4334720163469888,A_h=1.8365951227169872,K_h=-1.6020204432130951,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.402)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.248, MAE_g(kcal/mol): 0.172, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.535, MAE_h(kcal/mol): 0.402)"""),
+)
+
+entry(
+ index = 1651,
+ label = "C=C + [CH]=C <=> [CH2]CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.12742536418175476,B_g=-0.24015315860084385,E_g=-0.2144379093602297,L_g=0.13334837483922804,A_g=0.42840666936145155,K_g=0.4793167052725306,S_h=0.029908271636746222,B_h=-0.3720647635281106,E_h=-0.10657753954084641,L_h=0.19142759939264478,A_h=0.47977119371406945,K_h=-0.5395217628589514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.141, MAE_h(kcal/mol): 0.1)"""),
+)
+
+entry(
+ index = 1652,
+ label = "C=C + [CH]=O <=> [CH2]CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05577746051078479,B_g=-0.3653134110336392,E_g=-0.15226095837422932,L_g=0.09476084006083783,A_g=0.43695398424587467,K_g=0.7206793895645663,S_h=0.24201509511940597,B_h=-0.5458112964531495,E_h=-0.03739267000466727,L_h=0.16176123289413694,A_h=0.4521573556612207,K_h=-0.293042418370237,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.10800000000000001)"""),
+)
+
+entry(
+ index = 1653,
+ label = "C=C + [H] <=> C[CH2]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0017886319312171758,B_g=0.08563441893638954,E_g=-0.10760380376367591,L_g=0.08690258829745745,A_g=0.019806899500609872,K_g=1.2837978990898624,S_h=0.0696393579777179,B_h=0.26551654582220213,E_h=0.09781031089438842,L_h=0.1667166229986567,A_h=-0.08509929544877129,K_h=0.0023677381712424086,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.21600000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.036000000000000004, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.354, MAE_h(kcal/mol): 0.21600000000000003)"""),
+)
+
+entry(
+ index = 1654,
+ label = "C=C + [OH] <=> [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3985790327707849,B_g=-2.2064827400009523,E_g=0.6737571232050535,L_g=-0.053270443623586954,A_g=3.4749966326293893,K_g=1.0863006798650545,S_h=0.7685912678532363,B_h=-4.081855989423427,E_h=0.7481686098189287,L_h=0.1195597819596399,A_h=5.919125514343987,K_h=-0.1788558626629831,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.507, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.626)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.507, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.765, MAE_h(kcal/mol): 0.626)"""),
+)
+
+entry(
+ index = 1655,
+ label = "C=C + [O]O <=> [CH2]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14401419229792065,B_g=-2.057557140350919,E_g=0.05755143152453298,L_g=0.14273869247811824,A_g=0.9749070289356437,K_g=-0.041673657905613296,S_h=0.43476950754299465,B_h=-2.7106936831358333,E_h=0.10673147917427082,L_h=0.16694386721942608,A_h=1.122755051151706,K_h=-1.0416068729608285,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.348)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.35100000000000003, MAE_g(kcal/mol): 0.276, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.442, MAE_h(kcal/mol): 0.348)"""),
+)
+
+entry(
+ index = 1656,
+ label = "C=C=C + [CH2]O <=> [CH2]C(=C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1529866737889445,B_g=-0.015628538021946796,E_g=-0.20174155483208153,L_g=0.11173085203119751,A_g=0.3379194867428253,K_g=0.2594982392011804,S_h=0.03574331678940553,B_h=-0.1558015699429912,E_h=-0.08556111434904458,L_h=0.10582983274992773,A_h=0.539338501390589,K_h=-0.7054686876904859,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11900000000000001, MAE_h(kcal/mol): 0.09300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.069, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11900000000000001, MAE_h(kcal/mol): 0.09300000000000001)"""),
+)
+
+entry(
+ index = 1657,
+ label = "C=C=C + [CH3] <=> C=[C]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06896495577414422,B_g=-0.20222536510855832,E_g=-0.1939566076560461,L_g=0.11406193790876742,A_g=0.34302881648076944,K_g=0.5377258004689998,S_h=0.07438949523767172,B_h=-0.29307174020517496,E_h=-0.037055468902880424,L_h=0.12402403132894836,A_h=0.4941828755860898,K_h=-0.4268306207335348,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.065)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08800000000000001, MAE_h(kcal/mol): 0.065)"""),
+)
+
+entry(
+ index = 1658,
+ label = "C=C=C + [CH3] <=> [CH2]C(=C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.0698592717397528,B_g=-0.22871031251629462,E_g=-0.20518687043729494,L_g=0.11623175369417843,A_g=0.41757958181060006,K_g=0.5259237619064602,S_h=0.09703328226853179,B_h=-0.3514735049429095,E_h=-0.07361246661181509,L_h=0.131251863641162,A_h=0.5287826408129138,K_h=-0.45151960575131944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.068)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08800000000000001, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.08900000000000001, MAE_h(kcal/mol): 0.068)"""),
+)
+
+entry(
+ index = 1659,
+ label = "C=C=C + [H] <=> C=[C]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05370294068892226,B_g=0.08988608500239759,E_g=-0.11181148707727698,L_g=0.0705190130258575,A_g=0.047596668563086565,K_g=1.3179285149576787,S_h=0.1775143887145702,B_h=0.2313492776607134,E_h=0.10110901732491191,L_h=0.10289764925612908,A_h=-0.054370012433761446,K_h=0.17373920246630445,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.154)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.25, MAE_h(kcal/mol): 0.154)"""),
+)
+
+entry(
+ index = 1660,
+ label = "C=C=C + [H] <=> [CH2]C=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05019165095509837,B_g=0.07195578293781885,E_g=-0.10847612835308101,L_g=0.06969067118885938,A_g=0.08763563417090713,K_g=1.3088314156681684,S_h=0.18554857148757847,B_h=0.16697318905436406,E_h=0.09078040096800617,L_h=0.09275229436758577,A_h=0.021727479689047986,K_h=0.17656142907908565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.128)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.031, MAE_g(kcal/mol): 0.023, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.20600000000000002, MAE_h(kcal/mol): 0.128)"""),
+)
+
+entry(
+ index = 1661,
+ label = "C=C=C + [OH] <=> C=[C]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28412125009035455,B_g=-2.0830671367469673,E_g=0.8106167877781055,L_g=-0.06646526934568087,A_g=4.13322784423478,K_g=1.0628725337496032,S_h=0.5642474001704085,B_h=-3.754939521241081,E_h=0.9761018937093668,L_h=0.037561270555560695,A_h=6.802731679741475,K_h=-0.010203998558419297,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.552, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8490000000000001, MAE_h(kcal/mol): 0.6779999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.552, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8490000000000001, MAE_h(kcal/mol): 0.6779999999999999)"""),
+)
+
+entry(
+ index = 1662,
+ label = "C=C=O + C[CH2] <=> [CH2]C(=O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7682833885863876,B_g=-0.20850756824402195,E_g=-0.0384189342274968,L_g=-0.11678886855800019,A_g=0.6515238418633252,K_g=1.49047285265026,S_h=1.084966536375376,B_h=-0.5000985557848285,E_h=0.08879384665095759,L_h=-0.038059741749506465,A_h=0.4454866382128287,K_h=0.73038491692904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.163)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.142, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.207, MAE_h(kcal/mol): 0.163)"""),
+)
+
+entry(
+ index = 1663,
+ label = "C=C=O + [CH3] <=> [CH2]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.49228428677385516,B_g=-0.1644368503322282,E_g=-0.12615719482068688,L_g=-0.030355429619550515,A_g=0.5042109431348812,K_g=1.3357195383063019,S_h=0.7748368186950274,B_h=-0.3704520626065213,E_h=0.0077702862585664195,L_h=0.01883194848892182,A_h=0.3438351669415641,K_h=0.5277710375075533,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.151, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.156, MAE_g(kcal/mol): 0.102, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.151, MAE_h(kcal/mol): 0.11699999999999999)"""),
+)
+
+entry(
+ index = 1664,
+ label = "C=C=O + [H] <=> C[C]=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.411202082711588,B_g=0.11017679477948422,E_g=-0.036769581012235056,L_g=0.0037825167070002575,A_g=0.14223289082543797,K_g=1.7359259329161452,S_h=0.53386264871592,B_h=0.26898385280361903,E_h=0.33144669168026475,L_h=0.0007257154147151656,A_h=-0.026536260618877774,K_h=0.9014631628747221,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.304, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.091, MAE_g(kcal/mol): 0.071, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.304, MAE_h(kcal/mol): 0.196)"""),
+)
+
+entry(
+ index = 1665,
+ label = "C=C=O + [O]O <=> O=[C]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5255352475935319,B_g=-2.875489725946052,E_g=0.1616659369305885,L_g=0.12410466637502782,A_g=1.9374182521512537,K_g=-0.07545974221290823,S_h=0.9347874282817437,B_h=-3.74352599699147,E_h=0.160610350872821,L_h=0.07573829964481911,A_h=2.346333231737679,K_h=-0.7249163947131055,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.532, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.532, MAE_g(kcal/mol): 0.377, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.721, MAE_h(kcal/mol): 0.5479999999999999)"""),
+)
+
+entry(
+ index = 1666,
+ label = "C=CC(C)=O + [H] <=> C[CH]C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16173191105919899,B_g=-0.012139239664326404,E_g=-0.3002555897649817,L_g=0.16636476097940084,A_g=0.009353665345217688,K_g=0.80640177400577,S_h=-0.09373457583800832,B_h=0.15830858683018903,E_h=-0.09193128298932213,L_h=0.18410447111688266,A_h=-0.1018127413634236,K_h=-0.418803768419261,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23800000000000002, MAE_h(kcal/mol): 0.149)"""),
+)
+
+entry(
+ index = 1667,
+ label = "C=CC(C)=O + [O]O <=> [CH2]C(OO)C(C)=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2736167027238209,B_g=-4.857968307938257,E_g=-0.2927638609383261,L_g=0.6425586908310359,A_g=0.6886746067297542,K_g=-2.247929153685796,S_h=0.15776613288383629,B_h=-7.487528473800681,E_h=-0.059120149693715256,L_h=0.7694416010664379,A_h=1.0631071084291073,K_h=-4.1278546179823925,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.638, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.162, MAE_h(kcal/mol): 0.892)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.638, MAE_g(kcal/mol): 0.48100000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.162, MAE_h(kcal/mol): 0.892)"""),
+)
+
+entry(
+ index = 1668,
+ label = "C=CC(C)O + [O]O <=> [CH2]C(OO)C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.1375267363178911,B_g=-3.48575774605163,E_g=-0.025414700432499788,L_g=0.38006229400744634,A_g=1.2948155785678108,K_g=-0.8999677492928848,S_h=0.5862094545389603,B_h=-6.3545107804206795,E_h=-0.19564261316498036,L_h=0.5626493601662882,A_h=2.1733857188147,K_h=-2.6386352737757313,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.349, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.893, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.46799999999999997, MAE_g(kcal/mol): 0.349, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.893, MAE_h(kcal/mol): 0.682)"""),
+)
+
+entry(
+ index = 1669,
+ label = "C=CC + [CH2]O <=> C[CH]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4281647642232132,B_g=-2.369446168127547,E_g=-0.2103035306339736,L_g=0.20292175868833545,A_g=0.599162375122816,K_g=-0.4598396764149731,S_h=1.2567338454421009,B_h=-3.6061312089307993,E_h=0.03404998082173681,L_h=0.11346084029253872,A_h=1.0245782173205928,K_h=-1.700813035577906,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33299999999999996, MAE_g(kcal/mol): 0.27699999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.33299999999999996, MAE_g(kcal/mol): 0.27699999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7170000000000001, MAE_h(kcal/mol): 0.584)"""),
+)
+
+entry(
+ index = 1670,
+ label = "C=CC + [CH3] <=> C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09837475621694468,B_g=-0.1872932206663887,E_g=-0.2175826761573287,L_g=0.12882548180004363,A_g=0.32859514323254563,K_g=0.44823556023826494,S_h=0.020906468310784368,B_h=-0.1912443379242824,E_h=-0.07233696679201267,L_h=0.15469467067408224,A_h=0.47537291847337143,K_h=-0.5902265459254645,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.085)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.12300000000000001, MAE_h(kcal/mol): 0.085)"""),
+)
+
+entry(
+ index = 1671,
+ label = "C=CC + [CH3] <=> [CH2]C(C)C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04459851094067745,B_g=-0.18494014341261528,E_g=-0.23059424041106022,L_g=0.1156526474541532,A_g=0.4121183900534001,K_g=0.4537553956653409,S_h=0.0896295189466902,B_h=-0.21110255063603373,E_h=-0.09898318429190787,L_h=0.14861772038318452,A_h=0.4836929891370251,K_h=-0.6034653543999654,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.083)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.115, MAE_h(kcal/mol): 0.083)"""),
+)
+
+entry(
+ index = 1672,
+ label = "C=CC + [CH]=O <=> C[CH]CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24080556942821404,B_g=-0.44095641471490976,E_g=-0.13468251832890643,L_g=0.04084531606861518,A_g=0.6064268597287021,K_g=0.7631154151785674,S_h=0.5107277209498486,B_h=-0.7476041644963725,E_h=-0.02882336374404072,L_h=0.0735684838594081,A_h=0.6052759777073861,K_h=-0.12963183226083827,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.146, MAE_g(kcal/mol): 0.09, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13, MAE_h(kcal/mol): 0.1)"""),
+)
+
+entry(
+ index = 1673,
+ label = "C=CC + [CH]=O <=> [CH2]C(C)C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11930321590393253,B_g=-0.4252252502706801,E_g=-0.18491815203641176,L_g=0.08238702571700754,A_g=0.5327044362358695,K_g=0.588152026103602,S_h=0.3323556685633423,B_h=-0.6446918543227745,E_h=-0.07282810752722393,L_h=0.12029282783308956,A_h=0.5967653151166354,K_h=-0.37715943234858573,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.08800000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.12, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.109, MAE_h(kcal/mol): 0.08800000000000001)"""),
+)
+
+entry(
+ index = 1674,
+ label = "C=CC + [OH] <=> C[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.41193512858503767,B_g=-2.222404496372279,E_g=0.8834155734703915,L_g=-0.11365143221963564,A_g=3.9602216876419236,K_g=1.129411107682629,S_h=0.7419817026470136,B_h=-4.231455991277033,E_h=1.082415536735771,L_h=0.02472563731145711,A_h=6.718966527782383,K_h=-0.08938028334971732,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.535, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.812, MAE_h(kcal/mol): 0.665)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.535, MAE_g(kcal/mol): 0.385, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.812, MAE_h(kcal/mol): 0.665)"""),
+)
+
+entry(
+ index = 1675,
+ label = "C=CC + [O]O <=> C[CH]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6699526151218497,B_g=-2.776792429544789,E_g=0.13732881393205973,L_g=0.053351078669666416,A_g=1.3789179316286906,K_g=0.07157459908362503,S_h=1.2801473306400832,B_h=-3.8255978129828936,E_h=0.10249447402573177,L_h=0.015819129949043713,A_h=1.5665336924793973,K_h=-0.7655344665609514,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.52)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.35600000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.659, MAE_h(kcal/mol): 0.52)"""),
+)
+
+entry(
+ index = 1676,
+ label = "C=CC + [O]O <=> [CH2]C(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12623049940803183,B_g=-2.2041076713709753,E_g=0.07074625724662689,L_g=0.14918949616447527,A_g=1.0587601463995506,K_g=-0.24864916027412542,S_h=0.43613297286761105,B_h=-2.977214501804662,E_h=0.09294288629468268,L_h=0.1393886728364533,A_h=1.367350467745655,K_h=-1.1716492109107985,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.423)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.377, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.524, MAE_h(kcal/mol): 0.423)"""),
+)
+
+entry(
+ index = 1677,
+ label = "C=CC=C + [H] <=> C=C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.024197844282573353,B_g=0.10610105972310412,E_g=-0.10626232981526301,L_g=0.07650799781194124,A_g=0.006494786438764007,K_g=1.2149868829491426,S_h=0.11931787682140152,B_h=0.26769369206634763,E_h=0.08955621435934523,L_h=0.1358407308089569,A_h=-0.0989905147506424,K_h=-0.03295041201156231,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.195)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.195)"""),
+)
+
+entry(
+ index = 1678,
+ label = "C=CC=C + [H] <=> [CH2]CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08503332132016082,B_g=0.08900642995425799,E_g=-0.1091798523915927,L_g=0.06288800548324651,A_g=0.06763814274320033,K_g=1.280161991557552,S_h=0.1924978463678813,B_h=0.22260404039045892,E_h=0.10514810008761956,L_h=0.11692081681522112,A_h=-0.062125637774858876,K_h=0.07643469322459628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.179)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.034, MAE_g(kcal/mol): 0.026000000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.29100000000000004, MAE_h(kcal/mol): 0.179)"""),
+)
+
+entry(
+ index = 1679,
+ label = "C=CC=CO + [H] <=> C[CH]C=CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3013991413275631,B_g=0.4714877753440882,E_g=-0.15276676002690961,L_g=0.011384202414673254,A_g=-0.03677691147096955,K_g=1.4710911197562513,S_h=0.40131329387875214,B_h=0.7498546153278629,E_h=0.15525178553790397,L_h=0.02133163491738517,A_h=-0.149731950110828,K_h=0.42982144789720944,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.084, MAE_g(kcal/mol): 0.07200000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)"""),
+)
+
+entry(
+ index = 1680,
+ label = "C=CC=O + [CH3] <=> C=CC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.28588056018663377,B_g=-0.24902301366958476,E_g=-0.1160998054369575,L_g=-0.007535711579062527,A_g=1.5531922575826131,K_g=0.8437064785056232,S_h=0.5474386582922077,B_h=-0.5362083955109589,E_h=-0.10961967991566249,L_h=0.054714543994282785,A_h=2.3554963051557993,K_h=-0.024183183365104357,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.14400000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.19699999999999998, MAE_g(kcal/mol): 0.13699999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.19899999999999998, MAE_h(kcal/mol): 0.14400000000000002)"""),
+)
+
+entry(
+ index = 1681,
+ label = "C=CC=O + [CH3] <=> CC[CH]C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2683680942699213,B_g=-0.20069329923304854,E_g=-0.014162446275047475,L_g=-0.015218032332814989,A_g=1.0494431333480054,K_g=1.028595308707097,S_h=0.49375770897948895,B_h=-0.44252513288409207,E_h=0.007513720202859038,L_h=0.03725339128871183,A_h=1.5413389058089324,K_h=0.11600450947340904,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.12300000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.14400000000000002, MAE_g(kcal/mol): 0.11, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.157, MAE_h(kcal/mol): 0.12300000000000001)"""),
+)
+
+entry(
+ index = 1682,
+ label = "C=CC=O + [CH3] <=> [CH2]C(C)C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.007616346625141991,B_g=-0.32185845165554317,E_g=-0.3348187026981332,L_g=0.13766601503384657,A_g=0.674013689260761,K_g=0.3920109417446758,S_h=0.16387240500967198,B_h=-0.4509038472176218,E_h=-0.24293873291995255,L_h=0.1831515114813981,A_h=0.8588585367098277,K_h=-0.6364524187052002,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.106, MAE_h(kcal/mol): 0.084)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.10400000000000001, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.106, MAE_h(kcal/mol): 0.084)"""),
+)
+
+entry(
+ index = 1683,
+ label = "C=CC=O + [H] <=> C=CC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0713913376152626,B_g=-0.08587632407462793,E_g=-0.17590901825171543,L_g=0.0804884369047729,A_g=0.5445211357158781,K_g=1.1057923696400809,S_h=0.2620052560883782,B_h=-0.14055421577523824,E_h=-0.07662528515169319,L_h=0.13486577979726885,A_h=0.6647040066679503,K_h=-0.03954049441387478,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.053, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.198, MAE_h(kcal/mol): 0.126)"""),
+)
+
+entry(
+ index = 1684,
+ label = "C=CCC + [H] <=> C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1509854585544269,B_g=0.04876954196060602,E_g=-0.08144872699899196,L_g=0.05361497518410829,A_g=0.07287209027963092,K_g=1.384371792927156,S_h=0.24657464045226288,B_h=0.18345206028951244,E_h=0.1673250510736199,L_h=0.10238451714471433,A_h=-0.011039670854151912,K_h=0.22820451086361432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.184)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.044000000000000004, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.294, MAE_h(kcal/mol): 0.184)"""),
+)
+
+entry(
+ index = 1685,
+ label = "C=CCC + [H] <=> [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08319337617780218,B_g=0.053541670596763326,E_g=-0.11642234562127536,L_g=0.07342920514345266,A_g=0.09051650445356428,K_g=1.295306719303022,S_h=0.17761701513685316,B_h=0.19606044931284664,E_h=0.12275586196788044,L_h=0.11889271021480072,A_h=0.03323629990220768,K_h=0.1228291665552254,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.165)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.037000000000000005, MAE_g(kcal/mol): 0.027000000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.165)"""),
+)
+
+entry(
+ index = 1686,
+ label = "C=CCC + [OH] <=> CC[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4060780920561749,B_g=-2.2626560452834,E_g=0.8057713545546032,L_g=-0.0866093699480776,A_g=3.6849922839965137,K_g=1.0326270610110702,S_h=0.8086375639197915,B_h=-4.401156110980631,E_h=0.9702741790154419,L_h=0.05391552399222266,A_h=6.36667201146121,K_h=-0.2055314019978163,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.665)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.527, MAE_g(kcal/mol): 0.381, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.826, MAE_h(kcal/mol): 0.665)"""),
+)
+
+entry(
+ index = 1687,
+ label = "C=CCC + [O]O <=> CC[CH]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7973193356337286,B_g=-3.34748330294282,E_g=0.08847863692537423,L_g=0.09072175729813019,A_g=1.177235020466485,K_g=-0.26504006600445984,S_h=1.4413221268354601,B_h=-4.514345724299993,E_h=0.18028530211620994,L_h=0.033170325773597215,A_h=1.312855837513407,K_h=-1.255304405988874,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.624)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.536, MAE_g(kcal/mol): 0.41, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.779, MAE_h(kcal/mol): 0.624)"""),
+)
+
+entry(
+ index = 1688,
+ label = "C=CCC + [O]O <=> [CH2]C(CC)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07285742936216193,B_g=-2.0325676065250198,E_g=0.049194708567206834,L_g=0.15617542333845053,A_g=1.0649104012777932,K_g=-0.27220925464679757,S_h=0.3559450847709525,B_h=-2.7409611472505704,E_h=0.057294865468825604,L_h=0.16860055089342232,A_h=1.4441443534482414,K_h=-1.2412885688885165,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.41200000000000003)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.371, MAE_g(kcal/mol): 0.299, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.505, MAE_h(kcal/mol): 0.41200000000000003)"""),
+)
+
+entry(
+ index = 1689,
+ label = "C=CCCO + [H] <=> C[CH]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.01922779326058464,B_g=-0.1469243844155158,E_g=-0.12208879022304124,L_g=0.11172352157246301,A_g=0.1187021182877038,K_g=1.2042624218205742,S_h=0.10209129879533446,B_h=-0.2621665261805372,E_h=0.025378048138827304,L_h=0.20361815226811264,A_h=0.1306434355661988,K_h=-0.09014998151683945,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.19399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.038, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.292, MAE_h(kcal/mol): 0.19399999999999998)"""),
+)
+
+entry(
+ index = 1690,
+ label = "C=CCCO + [O]O <=> OCC[CH]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.10689274926642975,B_g=-5.046771603103951,E_g=0.16397503143195494,L_g=0.5045261528604645,A_g=0.6806330934980114,K_g=-1.6291797928244052,S_h=0.4249540232975037,B_h=-8.28543424613317,E_h=0.30312179913016984,L_h=0.7010484210735844,A_h=0.9373970715912245,K_h=-3.5781288565650224,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.65, MAE_g(kcal/mol): 0.514, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.228, MAE_h(kcal/mol): 0.95)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.65, MAE_g(kcal/mol): 0.514, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.228, MAE_h(kcal/mol): 0.95)"""),
+)
+
+entry(
+ index = 1691,
+ label = "C=CCCO + [O]O <=> [CH2]C(CCO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05770537115795741,B_g=-5.006695985202458,E_g=0.1208939254493183,L_g=0.47299784984339455,A_g=0.9151344684145583,K_g=-1.5190469807973281,S_h=0.6360785653097409,B_h=-8.189427228087467,E_h=0.2330646050045856,L_h=0.6558708038928818,A_h=1.2058824532008978,K_h=-3.3571668389310902,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6609999999999999, MAE_g(kcal/mol): 0.507, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.207, MAE_h(kcal/mol): 0.9279999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.6609999999999999, MAE_g(kcal/mol): 0.507, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.207, MAE_h(kcal/mol): 0.9279999999999999)"""),
+)
+
+entry(
+ index = 1692,
+ label = "C=CCO + [CH3] <=> CC[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.24598087329476864,B_g=-0.08331066351755412,E_g=-0.26863199078436323,L_g=0.17281556466575787,A_g=0.35620898128539435,K_g=0.2932036884623959,S_h=-0.27271505629947784,B_h=-0.0303847514544885,E_h=-0.06502849943371954,L_h=0.20372810914913012,A_h=0.6263217247341258,K_h=-0.7534245487315628,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.1)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.042, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.14, MAE_h(kcal/mol): 0.1)"""),
+)
+
+entry(
+ index = 1693,
+ label = "C=CCOO + [CH2]OO <=> [CH2]C(COO)COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.9207276084289792,B_g=-1.820827305979085,E_g=-0.4289857756014768,L_g=0.5239005552957391,A_g=0.7507782531284095,K_g=-1.5424531355365756,S_h=-0.7939766464507982,B_h=-3.8029686868695025,E_h=-0.5024736244148055,L_h=0.7717506955678043,A_h=1.7887345576394587,K_h=-3.4138019631138112,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.382)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.23399999999999999, MAE_g(kcal/mol): 0.166, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.557, MAE_h(kcal/mol): 0.382)"""),
+)
+
+entry(
+ index = 1694,
+ label = "C=CCOO + [O]O <=> OOC[CH]COO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.006113602584570183,B_g=-5.424136288297103,E_g=0.008561975801892054,L_g=0.550187580317644,A_g=1.3068448613511197,K_g=-1.8170594501895536,S_h=0.7762515972307853,B_h=-8.854483096774674,E_h=0.16976609383220728,L_h=0.7154674334043394,A_h=2.3088159439345253,K_h=-3.8053584164169485,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.713, MAE_g(kcal/mol): 0.55, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.334, MAE_h(kcal/mol): 1.04)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.713, MAE_g(kcal/mol): 0.55, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.334, MAE_h(kcal/mol): 1.04)"""),
+)
+
+entry(
+ index = 1695,
+ label = "C=CCOO + [O]O <=> [CH2]C(COO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03749529642695022,B_g=-6.185221166406214,E_g=0.020789180971032422,L_g=0.6119173733208401,A_g=1.6225310667522166,K_g=-1.9734621177487737,S_h=1.08913023693657,B_h=-10.757631454342155,E_h=-0.003569933403699855,L_h=0.8427315274939351,A_h=2.805241939893371,K_h=-4.1633413687160905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.818, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5719999999999998, MAE_h(kcal/mol): 1.21)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.818, MAE_g(kcal/mol): 0.606, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.5719999999999998, MAE_h(kcal/mol): 1.21)"""),
+)
+
+entry(
+ index = 1696,
+ label = "C=CO + C[CH2] <=> CCC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07925691983737748,B_g=-0.4075075315094017,E_g=-0.3063545314320828,L_g=0.1195597819596399,A_g=0.41713242382779575,K_g=0.16335927289825722,S_h=0.3048737787677145,B_h=-0.5051419113941623,E_h=-0.17027922594362202,L_h=0.10144621842669876,A_h=0.5920591606090887,K_h=-0.8268537538750156,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.095, MAE_g(kcal/mol): 0.066, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.107)"""),
+)
+
+entry(
+ index = 1697,
+ label = "C=CO + C[CH2] <=> [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.012908937831448551,B_g=-0.6208092197657844,E_g=-0.2616387331516534,L_g=0.13355362768379397,A_g=0.6178110621433753,K_g=0.118291612598572,S_h=0.2493822061475751,B_h=-0.9183745311752058,E_h=-0.18037326762102388,L_h=0.12393606582413438,A_h=0.9058174553630131,K_h=-0.8357089480262874,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.147)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.135, MAE_g(kcal/mol): 0.092, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.192, MAE_h(kcal/mol): 0.147)"""),
+)
+
+entry(
+ index = 1698,
+ label = "C=CO + [CH3] <=> [CH2]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06563692750868275,B_g=-0.4933618642078262,E_g=-0.2458855773312202,L_g=0.11417189478978489,A_g=0.5839516732487354,K_g=0.4504786806110209,S_h=0.32275276762115174,B_h=-0.7526621810231753,E_h=-0.17445025696355063,L_h=0.11996295719003722,A_h=0.7512254111112138,K_h=-0.526231641173309,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.09699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11800000000000001, MAE_g(kcal/mol): 0.078, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.125, MAE_h(kcal/mol): 0.09699999999999999)"""),
+)
+
+entry(
+ index = 1699,
+ label = "C=CO + [H] <=> C[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.36142826790435595,B_g=0.5125016919635969,E_g=-0.22779400517448256,L_g=0.01842144279979001,A_g=-0.051019992792096486,K_g=1.5317799876191487,S_h=0.5129855022400736,B_h=0.8407889559292935,E_h=0.09778831951818494,L_h=0.009668875070801044,A_h=-0.22796993618411043,K_h=0.554248654456555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.223)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33299999999999996, MAE_h(kcal/mol): 0.223)"""),
+)
+
+entry(
+ index = 1700,
+ label = "C=CO + [H] <=> [CH2]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.34444359501652727,B_g=0.24206640833054743,E_g=-0.18027797165747544,L_g=0.02050329308038705,A_g=0.15229028020916732,K_g=1.5069957066378157,S_h=0.5435022019517831,B_h=0.4258043565107053,E_h=0.058101215929620226,L_h=0.02331085877569926,A_h=0.013979184806685058,K_h=0.5114461059058293,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.149)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.064, MAE_g(kcal/mol): 0.054000000000000006, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.149)"""),
+)
+
+entry(
+ index = 1701,
+ label = "C=COO + [CH3] <=> [CH2]C(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.08358189049073049,B_g=-0.5312530054064393,E_g=-0.21816178239735395,L_g=0.11735331388055643,A_g=0.5745540251511108,K_g=0.3701075310459999,S_h=0.2869214853269323,B_h=-0.739166806492967,E_h=-0.08941693564338979,L_h=0.12877416858890214,A_h=0.6740723329306368,K_h=-0.5838637077439214,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.096)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.125, MAE_g(kcal/mol): 0.087, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.131, MAE_h(kcal/mol): 0.096)"""),
+)
+
+entry(
+ index = 1702,
+ label = "C=O + CC[CH]O <=> CCC(O)C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1590709545385767,B_g=-3.195266327320998,E_g=0.06702971466823711,L_g=0.29258059946996373,A_g=1.870065997298699,K_g=-0.4607120010043782,S_h=0.8088941299754989,B_h=-5.636800226643585,E_h=0.11300635185099991,L_h=0.4214207421874763,A_h=3.304035674023459,K_h=-1.9678763081930872,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.435, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.816, MAE_h(kcal/mol): 0.615)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.435, MAE_g(kcal/mol): 0.301, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.816, MAE_h(kcal/mol): 0.615)"""),
+)
+
+entry(
+ index = 1703,
+ label = "C=O + C[CH]CO <=> CC(C[O])CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2638818535244094,B_g=-1.8632633315930858,E_g=-0.1622743650055517,L_g=0.1708216798899748,A_g=1.2306007600536204,K_g=0.049253352237082805,S_h=1.0498169867434646,B_h=-4.253872534087124,E_h=-0.3497068643878959,L_h=0.33388773443885217,A_h=2.151365020776272,K_h=-1.3784561127284172,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.429)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.322, MAE_g(kcal/mol): 0.203, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.624, MAE_h(kcal/mol): 0.429)"""),
+)
+
+entry(
+ index = 1704,
+ label = "C=O + C[CH]C <=> CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5416622568094244,B_g=-0.33506793829510606,E_g=0.13159639520168337,L_g=-0.15309663066996196,A_g=1.8759376947450306,K_g=1.2986054257335455,S_h=0.9353445431455655,B_h=-0.8957673964380181,E_h=0.06436142768888034,L_h=-0.14218157761429648,A_h=3.0882123079624098,K_h=0.6304267816254441,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.436, MAE_h(kcal/mol): 0.313)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.293, MAE_g(kcal/mol): 0.204, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.436, MAE_h(kcal/mol): 0.313)"""),
+)
+
+entry(
+ index = 1705,
+ label = "C=O + [CH3] <=> [CH2]OC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3739486914228762,B_g=-0.3712804044435194,E_g=-0.32396962377107824,L_g=0.20815570622476606,A_g=0.4698384221288265,K_g=0.3009813051796968,S_h=-0.09448228262892697,B_h=-0.6305807212588685,E_h=-0.34965555117675434,L_h=0.15042834369060518,A_h=0.9479675930863687,K_h=-0.5328950281629665,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.152)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.1, MAE_g(kcal/mol): 0.073, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.22899999999999998, MAE_h(kcal/mol): 0.152)"""),
+)
+
+entry(
+ index = 1706,
+ label = "C=O + [CH]=O <=> [CH2]OC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.4033658223244112,B_g=-0.338461940689178,E_g=-0.4278495544976299,L_g=0.2738805992382628,A_g=0.2507016887197845,K_g=0.03279647237813788,S_h=-0.2654945544459987,B_h=-0.31433007053521517,E_h=-0.3105915365806219,L_h=0.25468945827135064,A_h=0.4731297981006155,K_h=-0.8863844092578625,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.134)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.115, MAE_g(kcal/mol): 0.094, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.162, MAE_h(kcal/mol): 0.134)"""),
+)
+
+entry(
+ index = 1707,
+ label = "C=O + [H] <=> C[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07324594367509026,B_g=-0.07350984018953212,E_g=-0.10865205936270894,L_g=0.06771144733054531,A_g=0.3112512778667266,K_g=1.268440588041092,S_h=0.2992366560008866,B_h=-0.16726640740374393,E_h=-9.52959635484561e-05,L_h=0.09583841749480886,A_h=0.32284073312596573,K_h=0.19710870491187968,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.11)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.053, MAE_g(kcal/mol): 0.043, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.165, MAE_h(kcal/mol): 0.11)"""),
+)
+
+entry(
+ index = 1708,
+ label = "C=O + [H] <=> [CH2]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3592364607427415,B_g=-0.021514896385747585,E_g=-0.23280803894887822,L_g=0.20324429887265336,A_g=-0.02037134482316611,K_g=0.8350785285751207,S_h=-0.27328683208076854,B_h=0.0924077628070644,E_h=-0.09272297253264779,L_h=0.21885817597713114,A_h=0.15249553305373326,K_h=-0.3827965551154136,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.135)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.068, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.203, MAE_h(kcal/mol): 0.135)"""),
+)
+
+entry(
+ index = 1709,
+ label = "C=[C]C + C=O <=> C=C(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11231728872995723,B_g=-0.26018730232222315,E_g=-0.08973214536897314,L_g=0.0245277149256257,A_g=1.5022528998365963,K_g=0.8050236477636845,S_h=0.4268819339446763,B_h=-0.6087212933125995,E_h=-0.21401274275362886,L_h=0.04526558268551664,A_h=2.522806695311951,K_h=0.06363571227416517,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.222)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.187, MAE_g(kcal/mol): 0.126, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.319, MAE_h(kcal/mol): 0.222)"""),
+)
+
+entry(
+ index = 1710,
+ label = "CC(C)=C=O + [H] <=> C[C](C)C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.40786672398739204,B_g=0.149731950110828,E_g=-0.053292434999790445,L_g=-0.021023755650536314,A_g=0.10033931915778976,K_g=1.5142675217024364,S_h=0.5449316414050099,B_h=0.2400212103436229,E_h=0.21831572203077837,L_h=0.027130027776372,A_h=-0.11302834322720343,K_h=0.4115759361070474,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.19899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.19899999999999998)"""),
+)
+
+entry(
+ index = 1711,
+ label = "CC(C)=CO + [H] <=> CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.3347014153583812,B_g=2.9150448812773955,E_g=-0.007301136899558636,L_g=-0.09777365860071595,A_g=-0.1950928287598931,K_g=2.211511434692817,S_h=-0.8976586547915184,B_h=4.154508165941023,E_h=0.30413340243553033,L_h=-0.0036359075323103246,A_h=-0.5679712732075328,K_h=1.44001730518072,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.33799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.909, MAE_h(kcal/mol): 0.73)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.402, MAE_g(kcal/mol): 0.33799999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.909, MAE_h(kcal/mol): 0.73)"""),
+)
+
+entry(
+ index = 1712,
+ label = "CC(C)=CO + [H] <=> C[C](C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.5682058478870367,B_g=1.6831832823214419,E_g=-0.07027710788761912,L_g=0.05918612382232572,A_g=0.05068279169030964,K_g=1.4006234199415353,S_h=-1.1662393323647402,B_h=2.6948818836455244,E_h=0.16371113491751307,L_h=0.1589096844464178,A_h=-0.18263104891124884,K_h=0.48083411023057143,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.55)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.267, MAE_g(kcal/mol): 0.217, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.705, MAE_h(kcal/mol): 0.55)"""),
+)
+
+entry(
+ index = 1713,
+ label = "CC(C)=CO + [O]O <=> CC(C)([CH]O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4035124314991011,B_g=-2.9897275948644473,E_g=0.18227185643325852,L_g=0.11659094617216877,A_g=2.169148713666161,K_g=-0.7849015385374913,S_h=0.9725319603056668,B_h=-4.139128863516049,E_h=0.2052675054833744,L_h=0.07665460698663118,A_h=3.2070023917549273,K_h=-1.842276228236222,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5479999999999999, MAE_g(kcal/mol): 0.40700000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.58)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.5479999999999999, MAE_g(kcal/mol): 0.40700000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.58)"""),
+)
+
+entry(
+ index = 1714,
+ label = "CC(C)=CO + [O]O <=> C[C](C)C(O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6733686088921252,B_g=-3.4790723676857698,E_g=0.3267112153377799,L_g=0.3775259552853106,A_g=2.178392422130361,K_g=-1.196953954462281,S_h=-0.5719297209241611,B_h=-5.988339705715104,E_h=0.09648349786344455,L_h=0.593393304098767,A_h=3.5548986328354024,K_h=-2.7415329230318606,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.556, MAE_g(kcal/mol): 0.396, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.02, MAE_h(kcal/mol): 0.7490000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.556, MAE_g(kcal/mol): 0.396, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.02, MAE_h(kcal/mol): 0.7490000000000001)"""),
+)
+
+entry(
+ index = 1715,
+ label = "CC(C)=O + [CH2]O <=> CC(C)([O])CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.022555821526046106,B_g=-2.5075300193092596,E_g=-0.21967918735539477,L_g=0.3098951430008447,A_g=2.0607678812766284,K_g=-1.1898140876548813,S_h=0.43580310222455865,B_h=-3.5556023568739143,E_h=0.11137165955320717,L_h=0.2840552759617441,A_h=3.6167457131783505,K_h=-2.5042899565486123,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.391, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.514)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.391, MAE_g(kcal/mol): 0.293, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.675, MAE_h(kcal/mol): 0.514)"""),
+)
+
+entry(
+ index = 1716,
+ label = "CC(C)=O + [CH3] <=> CC(C)(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16558040189480971,B_g=-0.22734684719167825,E_g=-0.1416757759616162,L_g=0.017937632523313235,A_g=1.7012088803495693,K_g=0.6607455589513221,S_h=0.3462615487826825,B_h=-0.3724679387585079,E_h=-0.03424057274883372,L_h=0.0434036461669545,A_h=2.7074242985402477,K_h=-0.22653316627214914,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.129, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.124)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.18899999999999997, MAE_g(kcal/mol): 0.129, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.17300000000000001, MAE_h(kcal/mol): 0.124)"""),
+)
+
+entry(
+ index = 1717,
+ label = "CC(C)=O + [CH]=O <=> CC(C)([O])C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0017959623899516724,B_g=-0.2171721704681969,E_g=-0.3408003570254825,L_g=0.12678028381311907,A_g=1.5575318891534353,K_g=0.20106715262850788,S_h=0.1802999630336789,B_h=-0.19971101776262598,E_h=-0.2493748756888406,L_h=0.1330111737374412,A_h=2.3527034003779566,K_h=-0.6132808386454565,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.129)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.196, MAE_g(kcal/mol): 0.134, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.179, MAE_h(kcal/mol): 0.129)"""),
+)
+
+entry(
+ index = 1718,
+ label = "CC(C)=O + [H] <=> CC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04338898524948551,B_g=-0.12904539556207853,E_g=-0.23574022244267687,L_g=0.12031481920929306,A_g=0.4343443409363938,K_g=0.8525323508219572,S_h=0.11680352947546918,B_h=-0.15009114258881834,E_h=-0.096549471992055,L_h=0.14557558000836843,A_h=0.5630232135617476,K_h=-0.33483336361560223,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.10400000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.051, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.159, MAE_h(kcal/mol): 0.10400000000000001)"""),
+)
+
+entry(
+ index = 1719,
+ label = "CC(C)=O + [H] <=> C[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.17633418485831626,B_g=0.07387636312625695,E_g=-0.3202457507339539,L_g=0.2033762471298743,A_g=-0.3374649983012865,K_g=0.9565955430168713,S_h=-0.22332242534643956,B_h=0.43734982901753744,E_h=-0.00056444532255624,L_h=0.23921485988282828,A_h=-0.6595873464712716,K_h=-0.294061352134332,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.094, MAE_g(kcal/mol): 0.07400000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.382, MAE_h(kcal/mol): 0.24600000000000002)"""),
+)
+
+entry(
+ index = 1720,
+ label = "CC(C)C=O + [H] <=> CC(C)C[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.011120305900231376,B_g=-0.07238094954441965,E_g=-0.2028777759359285,L_g=0.09836742575821017,A_g=0.33014187002552436,K_g=0.9528790004384814,S_h=0.16413630152411388,B_h=-0.07012316825419469,E_h=-0.06709568879684759,L_h=0.1360679750297263,A_h=0.36128165872966606,K_h=-0.24462473842888677,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.033, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.11699999999999999)"""),
+)
+
+entry(
+ index = 1721,
+ label = "CC(C)C=O + [H] <=> CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2997058053598944,B_g=0.042523991118814906,E_g=-0.28997828661921743,L_g=0.2128765216497819,A_g=-0.09728984832423918,K_g=0.803968061705917,S_h=-0.27871870200303056,B_h=0.309294045384616,E_h=-0.06022704896262424,L_h=0.24529181017372595,A_h=-0.15557432572222182,K_h=-0.4679471637753264,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08199999999999999, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.318, MAE_h(kcal/mol): 0.204)"""),
+)
+
+entry(
+ index = 1722,
+ label = "CC=C(C)O + [H] <=> CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3511656256760607,B_g=2.228312846112283,E_g=0.006018306621021727,L_g=-0.1838332441437063,A_g=-0.2098123898987623,K_g=2.364637387197717,S_h=-0.031110466869203664,B_h=3.596389029272653,E_h=0.3704887149001938,L_h=-0.1430099194512946,A_h=-0.8492263139326992,K_h=1.7024990410868404,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.805, MAE_h(kcal/mol): 0.652)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.29100000000000004, MAE_g(kcal/mol): 0.254, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.805, MAE_h(kcal/mol): 0.652)"""),
+)
+
+entry(
+ index = 1723,
+ label = "CC=C(C)O + [H] <=> C[CH]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.004896746434643743,B_g=1.5256224022821714,E_g=-0.11456773956144771,L_g=-0.034343199171116674,A_g=0.009998745713853393,K_g=1.7093310286273913,S_h=-0.36163352074892186,B_h=2.7018384889845612,E_h=0.13768067595131556,L_h=-0.0007696981671221453,A_h=-0.4358764068119037,K_h=0.9589999334817861,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.47700000000000004)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.16399999999999998, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.603, MAE_h(kcal/mol): 0.47700000000000004)"""),
+)
+
+entry(
+ index = 1724,
+ label = "CC=C(C)O + [O]O <=> C[CH]C(C)(O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6721737441184022,B_g=-3.388299297176497,E_g=0.26880792179399116,L_g=0.10279502283384613,A_g=2.1432795247921224,K_g=-0.4763038867326525,S_h=1.2209758677352265,B_h=-4.665675714414942,E_h=0.3949871079908815,L_h=0.07260086330645454,A_h=3.0350298298436362,K_h=-1.5580230298886466,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.41100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.634)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.58, MAE_g(kcal/mol): 0.41100000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8540000000000001, MAE_h(kcal/mol): 0.634)"""),
+)
+
+entry(
+ index = 1725,
+ label = "CC=C(C)O + [O]O <=> C[C](O)C(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6349203528296904,B_g=-2.4829656520899617,E_g=0.3045072558309897,L_g=0.010717130669834062,A_g=2.0553286808956317,K_g=-0.01919847142564665,S_h=0.9565735516406677,B_h=-3.17943986691322,E_h=0.3790726820782893,L_h=-0.0321220701745642,A_h=2.8841836500051645,K_h=-0.7202029097468241,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47700000000000004, MAE_g(kcal/mol): 0.337, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.45299999999999996)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.47700000000000004, MAE_g(kcal/mol): 0.337, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.596, MAE_h(kcal/mol): 0.45299999999999996)"""),
+)
+
+entry(
+ index = 1726,
+ label = "CC=C=O + [CH3] <=> CC=C(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.47342301644999535,B_g=-0.0833619767286956,E_g=-0.17485343219394794,L_g=-0.026726852545974684,A_g=0.49424884971470023,K_g=1.1540267881130688,S_h=0.7761049880560954,B_h=-0.25555445240202124,E_h=-0.05416475958919554,L_h=0.004068404597645625,A_h=0.3029678594967454,K_h=0.4062540230658028,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.102)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.152, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.133, MAE_h(kcal/mol): 0.102)"""),
+)
+
+entry(
+ index = 1727,
+ label = "CC=CC + [H] <=> C[CH]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.22063947744961385,B_g=0.041827597539037725,E_g=-0.06371634732024464,L_g=0.019491689775026518,A_g=0.08959286665301772,K_g=1.3539503891789952,S_h=0.3639792675439608,B_h=0.09816950337237877,E_h=0.18476421240298735,L_h=0.0492606826958173,A_h=-0.06334249392478532,K_h=0.21190890109682836,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.261, MAE_h(kcal/mol): 0.16699999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.059000000000000004, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.261, MAE_h(kcal/mol): 0.16699999999999998)"""),
+)
+
+entry(
+ index = 1728,
+ label = "CC=CC + [OH] <=> C[CH]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6503802903007437,B_g=-2.577491917471295,E_g=0.9641679068896063,L_g=-0.19962305225781202,A_g=4.170649836074385,K_g=1.0800258071883253,S_h=1.266094841246053,B_h=-5.13271390130719,E_h=1.1403481521144978,L_h=-0.06974931485873535,A_h=6.9726150609134345,K_h=-0.27285433501543327,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.879, MAE_h(kcal/mol): 0.682)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.593, MAE_g(kcal/mol): 0.43, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.879, MAE_h(kcal/mol): 0.682)"""),
+)
+
+entry(
+ index = 1729,
+ label = "CC=CC + [O]O <=> C[CH]C(C)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.7048309377805848,B_g=-2.8035559343844367,E_g=0.18341540799583997,L_g=0.018003606651923704,A_g=1.4944826135780296,K_g=-0.03685021605831452,S_h=1.360709072132201,B_h=-3.9739736282278404,E_h=0.09530329400719058,L_h=-0.019953508675299804,A_h=1.6673275000787255,K_h=-0.8766935428108581,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.384, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.562)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.384, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.718, MAE_h(kcal/mol): 0.562)"""),
+)
+
+entry(
+ index = 1730,
+ label = "CC=CC=O + [H] <=> C[CH]CC=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24981470321291038,B_g=0.13004966840870455,E_g=-0.1369549605366004,L_g=0.02615507676468395,A_g=0.1555669952634873,K_g=1.303450858957048,S_h=0.3914758182570576,B_h=0.2732135274934236,E_h=0.07369310165789454,L_h=0.06545366604032034,A_h=-0.04979580618343555,K_h=0.1100228551460598,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.17600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.063, MAE_g(kcal/mol): 0.051, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28600000000000003, MAE_h(kcal/mol): 0.17600000000000002)"""),
+)
+
+entry(
+ index = 1731,
+ label = "CC=CCO + [H] <=> C[CH]CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.051870326005298104,B_g=-0.848617885857736,E_g=-0.23227291546125994,L_g=0.1844416722186695,A_g=0.13347299263771448,K_g=0.6350889533805839,S_h=0.3140954958557113,B_h=-1.4326795159874888,E_h=-0.0037458644133277737,L_h=0.24675790192062527,A_h=-0.024762289605129592,K_h=-0.8457003632814062,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.308, MAE_h(kcal/mol): 0.23600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11699999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.308, MAE_h(kcal/mol): 0.23600000000000002)"""),
+)
+
+entry(
+ index = 1732,
+ label = "CC=CCO + [O]O <=> CC([CH]CO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.06286601410704304,B_g=-3.8526472057131858,E_g=0.3165292081555642,L_g=0.32328789110877,A_g=1.0460491309539335,K_g=-0.844234271534507,S_h=0.3587159981725922,B_h=-6.723753317336009,E_h=0.2957326967257972,L_h=0.5206165097826846,A_h=1.6267020977721454,K_h=-2.6527170850046997,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.003, MAE_h(kcal/mol): 0.778)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.53, MAE_g(kcal/mol): 0.402, fit_method_h: robustLS, RMSE_h(kcal/mol): 1.003, MAE_h(kcal/mol): 0.778)"""),
+)
+
+entry(
+ index = 1733,
+ label = "CC=CCO + [O]O <=> C[CH]C(CO)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07652265872941025,B_g=-3.654702828505574,E_g=0.14401419229792065,L_g=0.29477240663157817,A_g=1.7940198183870308,K_g=-0.8867655931120564,S_h=0.7616713148078715,B_h=-6.478622777254442,E_h=-0.05830646877418613,L_h=0.49052497667757605,A_h=2.79170991306949,K_h=-2.660941859704805,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7020000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.528, MAE_g(kcal/mol): 0.379, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.9329999999999999, MAE_h(kcal/mol): 0.7020000000000001)"""),
+)
+
+entry(
+ index = 1734,
+ label = "CC=CO + [CH3] <=> CC(C)[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.14611070349598668,B_g=-0.07589223927824353,E_g=-0.2463327353140245,L_g=0.1356134865881875,A_g=0.36205868735552266,K_g=0.3130399097979437,S_h=-0.11775648911095374,B_h=-0.06709568879684759,E_h=-0.03973841679970619,L_h=0.16722975511007146,A_h=0.5111235657215115,K_h=-0.8068709233647777,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.055999999999999994, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.13699999999999998, MAE_h(kcal/mol): 0.094)"""),
+)
+
+entry(
+ index = 1735,
+ label = "CC=CO + [CH3] <=> C[CH]C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.565141716136017,B_g=0.9152370948368412,E_g=-0.16074962958877645,L_g=0.08891113399070953,A_g=0.6008043978793431,K_g=0.6636630815276516,S_h=-0.8573044794581145,B_h=1.4261260858788487,E_h=-0.20770854824196178,L_h=0.17087299310111626,A_h=0.7016055359374062,K_h=-0.20193214675917845,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.318)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.188, MAE_g(kcal/mol): 0.155, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.318)"""),
+)
+
+entry(
+ index = 1736,
+ label = "CC=CO + [H] <=> CC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3540098436650454,B_g=0.4475831494108948,E_g=-0.15613877104477805,L_g=0.007044570843851253,A_g=-0.029541748700021388,K_g=1.3964377280041373,S_h=0.31495315952764735,B_h=0.9247960130266248,E_h=0.2533919670753447,L_h=0.018384790506117528,A_h=-0.18812156250338682,K_h=0.3600208198273326,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.248)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.083, MAE_g(kcal/mol): 0.07, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.38799999999999996, MAE_h(kcal/mol): 0.248)"""),
+)
+
+entry(
+ index = 1737,
+ label = "CC=O + C[CH]O <=> CC([O])C(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05233214490557138,B_g=-3.2232980015217136,E_g=-0.008261426993777694,L_g=0.3528809530199329,A_g=1.9148331087902695,K_g=-1.0644852346711924,S_h=0.38103724501913444,B_h=-5.7321768252381196,E_h=0.12570270637914807,L_h=0.5430477135102443,A_h=3.5550305810926233,K_h=-2.828464833164256,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.565)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.42, MAE_g(kcal/mol): 0.28800000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.7959999999999999, MAE_h(kcal/mol): 0.565)"""),
+)
+
+entry(
+ index = 1738,
+ label = "CC=O + [CH2]CO <=> CC([O])CCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.09398381143498119,B_g=0.7573463441545185,E_g=-0.24596621237729965,L_g=0.03258388907483749,A_g=1.3790058971335046,K_g=0.5736303873505643,S_h=0.019110505920832695,B_h=1.0589947210790545,E_h=-0.20363281318558166,L_h=0.051555116279714736,A_h=2.14557395837602,K_h=-0.08171262351343385,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.218)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.22399999999999998, MAE_g(kcal/mol): 0.14800000000000002, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.284, MAE_h(kcal/mol): 0.218)"""),
+)
+
+entry(
+ index = 1739,
+ label = "CC=O + [CH]=C <=> C=CC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.05797659813113378,B_g=-0.12096723003666326,E_g=-0.17281556466575787,L_g=0.042963818642884705,A_g=1.397478653144436,K_g=0.613126899012032,S_h=0.34566778162518824,B_h=-0.36400125892016433,E_h=-0.21369753302804553,L_h=0.04416601387534215,A_h=2.2905191189332217,K_h=-0.10788969165432129,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.174, MAE_g(kcal/mol): 0.11800000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.249, MAE_h(kcal/mol): 0.17800000000000002)"""),
+)
+
+entry(
+ index = 1740,
+ label = "CC=O + [H] <=> CC[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.002880870282657172,B_g=-0.09961360374307461,E_g=-0.17348996686933155,L_g=0.09668142024927595,A_g=0.38316307805213845,K_g=1.0237791973185328,S_h=0.1861716604800107,B_h=-0.1464918873501805,E_h=-0.06346711172327174,L_h=0.1384283827422342,A_h=0.4790014955469472,K_h=-0.14160980183300573,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.115)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.045, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.115)"""),
+)
+
+entry(
+ index = 1741,
+ label = "CC=O + [H] <=> C[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.25806879974795355,B_g=0.08297346241576728,E_g=-0.2955567657161693,L_g=0.20781850512297922,A_g=-0.23535170812974857,K_g=0.7199463436911168,S_h=-0.2807712304486896,B_h=0.41284410546811523,E_h=-0.030472716959302454,L_h=0.2532600188181238,A_h=-0.32896899662800494,K_h=-0.5967653151166354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.24100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.386, MAE_h(kcal/mol): 0.24100000000000002)"""),
+)
+
+entry(
+ index = 1742,
+ label = "CCC(C)=O + [H] <=> CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.15924688554820463,B_g=0.05803524180100976,E_g=-0.2899856170779519,L_g=0.1979003944552053,A_g=-0.40246417590006806,K_g=0.9369719049846237,S_h=-0.19015943003157684,B_h=0.40272807241450986,E_h=0.06867906788349885,L_h=0.22522101415867424,A_h=-0.8184897004589549,K_h=-0.31945406119062825,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.272)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.105, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.423, MAE_h(kcal/mol): 0.272)"""),
+)
+
+entry(
+ index = 1743,
+ label = "CCC=C=O + [H] <=> CC[CH]C=O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.16610086446495897,B_g=0.1970280698658002,E_g=-0.10815358816876317,L_g=0.041666327446878794,A_g=0.07911764112142204,K_g=1.3723425101438471,S_h=0.2729789528139197,B_h=0.3704740539827248,E_h=0.11906131076569414,L_h=0.08039314094122446,A_h=-0.049231360860879314,K_h=0.24170721585255714,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.16399999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.040999999999999995, MAE_g(kcal/mol): 0.032, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.266, MAE_h(kcal/mol): 0.16399999999999998)"""),
+)
+
+entry(
+ index = 1744,
+ label = "CCC=CO + [H] <=> CCC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06946342696808999,B_g=-0.2269876547136879,E_g=-0.019748255830733898,L_g=0.10813892725129418,A_g=0.09627091456014414,K_g=1.2511187140514766,S_h=0.14028298880206186,B_h=-0.6034067107300894,E_h=0.37593524573992476,L_h=0.18110631349447354,A_h=0.07940352901206742,K_h=0.007191180018541186,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.259)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.133, MAE_g(kcal/mol): 0.099, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.259)"""),
+)
+
+entry(
+ index = 1745,
+ label = "CCC=CO + [O]O <=> CCC([CH]O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.046093924522514755,B_g=-3.0912837701721636,E_g=0.2113811080679446,L_g=0.23678847804170985,A_g=1.906381089869395,K_g=-0.7401417575046548,S_h=0.44939377271831543,B_h=-4.434443724093979,E_h=0.24669192779201482,L_h=0.24165590264141565,A_h=2.7629451929953253,K_h=-1.7045955522849063,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.38299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.591)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.52, MAE_g(kcal/mol): 0.38299999999999995, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.77, MAE_h(kcal/mol): 0.591)"""),
+)
+
+entry(
+ index = 1746,
+ label = "CCC=CO + [O]O <=> CC[CH]C(O)OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.5651343856772826,B_g=-3.4490834610029437,E_g=0.2715055306082859,L_g=0.14667514881854293,A_g=2.0522645491446125,K_g=-0.4601695470580255,S_h=1.0916812365761748,B_h=-4.840690416701048,E_h=0.35430306201442524,L_h=0.14335445101181593,A_h=2.9112550341116608,K_h=-1.484637807497601,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.588, MAE_g(kcal/mol): 0.415, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8859999999999999, MAE_h(kcal/mol): 0.664)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.588, MAE_g(kcal/mol): 0.415, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.8859999999999999, MAE_h(kcal/mol): 0.664)"""),
+)
+
+entry(
+ index = 1747,
+ label = "CCC=O + [CH2]O <=> CCC([O])CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.13486577979726885,B_g=-2.9455982332827775,E_g=-0.21162301320618299,L_g=0.3342322659993735,A_g=1.3880370222944045,K_g=-1.039517692221497,S_h=0.8231958549665016,B_h=-4.854948158939644,E_h=-0.08278287048867035,L_h=0.38130114153357636,A_h=2.462345071669822,K_h=-2.446372002087354,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41, MAE_g(kcal/mol): 0.304, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.608)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.41, MAE_g(kcal/mol): 0.304, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.769, MAE_h(kcal/mol): 0.608)"""),
+)
+
+entry(
+ index = 1748,
+ label = "CCC=O + [H] <=> CCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03654233679146566,B_g=-0.06947808788555898,E_g=-0.17955958670149477,L_g=0.09145480317157985,A_g=0.4029333252590758,K_g=1.1086585790052692,S_h=0.2156767568863596,B_h=-0.08108953452100164,E_h=-0.05526432839937003,L_h=0.13464586603523393,A_h=0.4428696644446134,K_h=-0.014895492148497134,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11699999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.04, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11699999999999999)"""),
+)
+
+entry(
+ index = 1749,
+ label = "CCC=O + [H] <=> CC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.2624011008600411,B_g=0.15813265582056113,E_g=-0.306992281341984,L_g=0.20317832474404285,A_g=-0.16559506281227868,K_g=0.6929775860069036,S_h=-0.29505829452222354,B_h=0.5117979679250851,E_h=-0.06428812310153538,L_h=0.2586772278229168,A_h=-0.23810796061391928,K_h=-0.6338574363131884,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.233)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.092, MAE_g(kcal/mol): 0.077, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.37, MAE_h(kcal/mol): 0.233)"""),
+)
+
+entry(
+ index = 1750,
+ label = "CCCC=O + [H] <=> CCC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.21833771340698188,B_g=0.06419282713798692,E_g=-0.2795543742987632,L_g=0.18760109993323754,A_g=-0.09228314500857798,K_g=0.7722198449268121,S_h=-0.19518079426470705,B_h=0.32928420635358824,E_h=-0.03975307771717518,L_h=0.22575613764629246,A_h=-0.16570501969329615,K_h=-0.5144149416933005,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.20800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.07200000000000001, MAE_g(kcal/mol): 0.061, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.33, MAE_h(kcal/mol): 0.20800000000000002)"""),
+)
+
+entry(
+ index = 1751,
+ label = "CCCC=O + [OH] <=> CCC[CH]OO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.05991916969577538,B_g=-1.631298295398675,E_g=-0.30724884739769137,L_g=0.2699368124391036,A_g=0.4225862851262613,K_g=-0.5487654713231517,S_h=0.44252513288409207,B_h=-2.25879289353032,E_h=-0.19717467904049013,L_h=0.20171223299714353,A_h=0.654426703522186,K_h=-1.7770424759579369,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.385)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.258, MAE_g(kcal/mol): 0.21600000000000003, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.47700000000000004, MAE_h(kcal/mol): 0.385)"""),
+)
+
+entry(
+ index = 1752,
+ label = "COC=O + [H] <=> COC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.026800157133319652,B_g=-0.026638887041160724,E_g=-0.16662132703510824,L_g=0.08914570867021342,A_g=0.27789769062476694,K_g=1.0917838629984578,S_h=0.2109706023788128,B_h=-0.02704206227155804,E_h=-0.03171889494416688,L_h=0.12032214966802757,A_h=0.24614214338692758,K_h=-0.020327362070759133,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.114)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.031, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.18, MAE_h(kcal/mol): 0.114)"""),
+)
+
+entry(
+ index = 1753,
+ label = "C[CH2] + C=C <=> [CH2]CCC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.04010493973643102,B_g=-0.18655284433420452,E_g=-0.21067005357069846,L_g=0.10565390174029982,A_g=0.44469494866950304,K_g=0.38697491659407673,S_h=0.06956605339037294,B_h=-0.19726997500403862,E_h=-0.08691724921492645,L_h=0.16920897896838552,A_h=0.4917491632862369,K_h=-0.7168162378114867,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.085, MAE_g(kcal/mol): 0.057999999999999996, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.152, MAE_h(kcal/mol): 0.098)"""),
+)
+
+entry(
+ index = 1754,
+ label = "C[CH2] + C=O <=> CCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4009541014007617,B_g=-0.28327824733588747,E_g=0.06617205099630101,L_g=-0.08498200810901933,A_g=1.6645199343834136,K_g=1.2908571308511827,S_h=0.7579474417707472,B_h=-0.7729968735526688,E_h=-0.048754881043137036,L_h=-0.05000838948673596,A_h=2.7110528756138237,K_h=0.591296792900701,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.28)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.245, MAE_g(kcal/mol): 0.17, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.379, MAE_h(kcal/mol): 0.28)"""),
+)
+
+entry(
+ index = 1755,
+ label = "C[CH2] + CC=O <=> CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.277824386037422,B_g=-0.2423596266799273,E_g=-0.018560721515745445,L_g=-0.0486156023271816,A_g=1.8817434180627517,K_g=0.7974073011385426,S_h=0.5015353256967899,B_h=-0.5266861296148477,E_h=0.005204625701492602,L_h=-0.010335946815640236,A_h=3.1999651513698106,K_h=0.007220501853479173,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.196)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.221, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.275, MAE_h(kcal/mol): 0.196)"""),
+)
+
+entry(
+ index = 1756,
+ label = "C[CH]O + C=C <=> [CH2]CC(C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.15181380039142506,B_g=0.1491308524945993,E_g=-0.1152348113062869,L_g=0.0027342611079672397,A_g=0.4790674696755578,K_g=0.5224491244663088,S_h=0.3807293657522856,B_h=0.030047550352701652,E_h=-0.025121482083119925,L_h=0.045060329840950736,A_h=0.5686896581635135,K_h=-0.5370880505590985,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.08199999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.114, MAE_g(kcal/mol): 0.075, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.107, MAE_h(kcal/mol): 0.08199999999999999)"""),
+)
+
+entry(
+ index = 1757,
+ label = "C[O] + C=O <=> COC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.349384324203578,B_g=-0.29804912168589814,E_g=-0.35727922826063085,L_g=0.22502309177284277,A_g=0.44849212629397234,K_g=-0.0622869078670178,S_h=-0.21218745852873921,B_h=-0.3306623325956737,E_h=-0.31494582906891283,L_h=0.2289595481132675,A_h=0.8302111039754149,K_h=-1.0755908796539548,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.113)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.107, MAE_g(kcal/mol): 0.083, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.142, MAE_h(kcal/mol): 0.113)"""),
+)
+
+entry(
+ index = 1758,
+ label = "O=CO + C[CH]C <=> CC(C)C([O])O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.6185734298517629,B_g=-1.6101719133258554,E_g=0.10860807661030195,L_g=-0.0516577427019977,A_g=1.696539378135695,K_g=0.3657605690164435,S_h=1.1377165174288137,B_h=-2.6036616551534486,E_h=0.0429564881841502,L_h=-0.03484900082379694,A_h=2.3121439721999866,K_h=-0.5381216452406624,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.489, MAE_h(kcal/mol): 0.37200000000000005)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.38299999999999995, MAE_g(kcal/mol): 0.252, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.489, MAE_h(kcal/mol): 0.37200000000000005)"""),
+)
+
+entry(
+ index = 1759,
+ label = "O=CO + [CH2]CC <=> CCCC([O])O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3496188988830819,B_g=-1.2060730451279948,E_g=0.05903218418890129,L_g=0.0013414739484128818,A_g=1.4815956671227848,K_g=0.43496742992882603,S_h=0.7038486563101622,B_h=-1.9539997498086854,E_h=0.01963829894971645,L_h=0.034152607244019764,A_h=2.0759126090220983,K_h=-0.3945912632192186,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.306)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.302, MAE_g(kcal/mol): 0.198, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.39, MAE_h(kcal/mol): 0.306)"""),
+)
+
+entry(
+ index = 1760,
+ label = "O=CO + [H] <=> [O]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.07510054973491789,B_g=-0.2947797370903127,E_g=-0.14557558000836843,L_g=0.10492818632558466,A_g=0.4032705263608627,K_g=1.0989530516407957,S_h=0.26798691041572753,B_h=-0.3457190948363297,E_h=-0.012249196545343856,L_h=0.14281932752419768,A_h=0.36013077670835003,K_h=0.023105605931133352,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.126)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.079, MAE_g(kcal/mol): 0.055, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.185, MAE_h(kcal/mol): 0.126)"""),
+)
+
+entry(
+ index = 1761,
+ label = "[CH2]CC + C=O <=> CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3479402238328822,B_g=-0.211579030453776,E_g=0.04017824432377599,L_g=-0.06211097685738988,A_g=1.5340524298268425,K_g=1.1242064819811366,S_h=0.6378745276996927,B_h=-0.600239952556787,E_h=-0.0009822814704225475,L_h=-0.03643971036918271,A_h=2.5881577349299882,K_h=0.46002293788333554,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.24600000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.21600000000000003, MAE_g(kcal/mol): 0.152, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.331, MAE_h(kcal/mol): 0.24600000000000002)"""),
+)
+
+entry(
+ index = 1762,
+ label = "[CH2]O + C=CC <=> [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24488130448459414,B_g=-2.51494844354857,E_g=-0.19616307573512962,L_g=0.2454824021008229,A_g=0.6244011445456877,K_g=-0.654089502420399,S_h=0.9407470912328895,B_h=-3.9306872694006376,E_h=-0.00594500203367676,L_h=0.21207017118898727,A_h=0.9581056175161775,K_h=-2.0351039452471555,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5579999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.336, MAE_g(kcal/mol): 0.271, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.5579999999999999)"""),
+)
+
+entry(
+ index = 1763,
+ label = "[CH2]O + O=C=O <=> O=[C]OCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=1.0597204364937698,B_g=-1.4689432953470438,E_g=-0.2879550800084963,L_g=0.04005362652528954,A_g=0.16712712868778848,K_g=0.38152838575434567,S_h=1.6862180922375234,B_h=-2.0214106483311163,E_h=0.03706279936161492,L_h=-0.05659847188904842,A_h=0.10735456816670302,K_h=-0.513168763708436,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.521, MAE_h(kcal/mol): 0.371)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.292, MAE_g(kcal/mol): 0.215, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.521, MAE_h(kcal/mol): 0.371)"""),
+)
+
+entry(
+ index = 1764,
+ label = "[CH3] + C=C(C)O <=> CC[C](C)O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.03723873037124284,B_g=-0.0349296358698764,E_g=-0.2988114893942858,L_g=0.11235394102362974,A_g=0.22167307213117785,K_g=0.4322991429494693,S_h=0.16327863785217778,B_h=0.06536570053550637,E_h=-0.0822477470010521,L_h=0.1128230903826375,A_h=0.3023960837154547,K_h=-0.5772956167178125,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.111)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.061, MAE_g(kcal/mol): 0.047, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.156, MAE_h(kcal/mol): 0.111)"""),
+)
+
+entry(
+ index = 1765,
+ label = "[CH3] + C=CCO <=> [CH2]C(C)CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.0748293227617415,B_g=-0.2559063144212771,E_g=-0.35057918897730095,L_g=0.1298004328117317,A_g=0.4288098445918489,K_g=0.3832657044744214,S_h=0.2786380669569511,B_h=-0.28682618936338383,E_h=-0.19424982600542598,L_h=0.13527628548640067,A_h=0.44709933913441796,K_h=-0.6166381887458559,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11599999999999999, MAE_h(kcal/mol): 0.098)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.09699999999999999, MAE_g(kcal/mol): 0.065, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11599999999999999, MAE_h(kcal/mol): 0.098)"""),
+)
+
+entry(
+ index = 1766,
+ label = "[CH3] + C=CO <=> CC[CH]O",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.14478389046504278,B_g=-0.2130891049530823,E_g=-0.3137802861301279,L_g=0.10665817458692585,A_g=0.27560325704086946,K_g=0.5496744482062292,S_h=0.3768662139992059,B_h=-0.21646844642968527,E_h=-0.1553470815014524,L_h=0.09039921711381234,A_h=0.30881756556687373,K_h=-0.3897604909131854,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.107)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.077, MAE_g(kcal/mol): 0.057, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.121, MAE_h(kcal/mol): 0.107)"""),
+)
+
+entry(
+ index = 1767,
+ label = "[CH3] + C=C <=> [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.08019521855539305,B_g=-0.16657734428270124,E_g=-0.19078251902400908,L_g=0.11749992305524637,A_g=0.34330737391268035,K_g=0.6053639432122001,S_h=0.05128388930653838,B_h=-0.20056868143456205,E_h=-0.07221967945226072,L_h=0.1707703666788333,A_h=0.3789627251972718,K_h=-0.46903940212676637,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.099)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.066, MAE_g(kcal/mol): 0.048, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.154, MAE_h(kcal/mol): 0.099)"""),
+)
+
+entry(
+ index = 1768,
+ label = "[CH3] + C=O <=> CC[O]",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.3238596668900608,B_g=-0.2287396343512326,E_g=0.004398275240697973,L_g=-0.03737800908719827,A_g=1.2912383147053765,K_g=1.3876265166052724,S_h=0.6929555946307002,B_h=-0.6644547710709773,E_h=-0.08759898187723462,L_h=-0.013466052695270294,A_h=1.9426082169352772,K_h=0.6823924035942905,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.22899999999999998)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.201, MAE_g(kcal/mol): 0.138, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.306, MAE_h(kcal/mol): 0.22899999999999998)"""),
+)
+
+entry(
+ index = 1769,
+ label = "[CH3] + CC=O <=> CC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.24471270393370076,B_g=-0.23318189234433753,E_g=-0.07351717064826663,L_g=-0.012219874710405866,A_g=1.501556506256819,K_g=0.9811525797774349,S_h=0.5237905984147216,B_h=-0.5364136483555249,E_h=-0.08884515986209907,L_h=0.02166883601917202,A_h=2.408077685658344,K_h=0.17128349879024807,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.168)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.193, MAE_g(kcal/mol): 0.133, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.23399999999999999, MAE_h(kcal/mol): 0.168)"""),
+)
+
+entry(
+ index = 1770,
+ label = "[CH3] + CCC=O <=> CCC(C)[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.26577311187790953,B_g=-0.1315377515318074,E_g=-0.12730074638326833,L_g=0.00046914935900778387,A_g=1.2497259268919223,K_g=0.8946458362516403,S_h=0.5058822877263464,B_h=-0.3247539828556693,E_h=-0.10332281586272989,L_h=0.04672434397368146,A_h=1.9031703489436855,K_h=0.09081705326167866,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.16899999999999998, MAE_g(kcal/mol): 0.114, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.168, MAE_h(kcal/mol): 0.11900000000000001)"""),
+)
+
+entry(
+ index = 1771,
+ label = "[CH]=C + C#C <=> [CH]=CC=C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.16385041363346847,B_g=-0.25399306469157346,E_g=-0.1631980028060983,L_g=0.14456397670300788,A_g=0.35246311687206655,K_g=0.629305221439066,S_h=0.033075029810048756,B_h=-0.4913386575971051,E_h=-0.0673009416414135,L_h=0.17767565880672914,A_h=0.6020798976991455,K_h=-0.2708164674872432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.091)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.067, MAE_g(kcal/mol): 0.05, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.11800000000000001, MAE_h(kcal/mol): 0.091)"""),
+)
+
+entry(
+ index = 1772,
+ label = "[CH]=C + C=O <=> C=CC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.11688416452154865,B_g=-0.09696730813992133,E_g=-0.07180917376312891,L_g=0.01629560976678599,A_g=1.2589842962735913,K_g=1.0930813541944637,S_h=0.4759593551721311,B_h=-0.4435587275656561,E_h=-0.19071654489539858,L_h=0.01189733452608802,A_h=1.9558543558685129,K_h=0.4759740160896002,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.22)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17800000000000002, MAE_g(kcal/mol): 0.12300000000000001, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.32299999999999995, MAE_h(kcal/mol): 0.22)"""),
+)
+
+entry(
+ index = 1773,
+ label = "[H] + C=C(C)C <=> C[C](C)C",
+ degeneracy = 1.0,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.21152771724263453,B_g=0.05547691170267043,E_g=-0.05926675886840519,L_g=0.027335280620937902,A_g=0.003980439092831666,K_g=1.3209340030388224,S_h=0.32817730708467924,B_h=0.16824135841543197,E_h=0.21388812495514248,L_h=0.045998628558966304,A_h=-0.06377499099012061,K_h=0.17675935146491706,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17800000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.055999999999999994, MAE_g(kcal/mol): 0.045, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.28300000000000003, MAE_h(kcal/mol): 0.17800000000000002)"""),
+)
+
+entry(
+ index = 1774,
+ label = "[H] + C=C(O)CC <=> [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.2396326960306946,B_g=0.509950692323992,E_g=-0.17543253843397313,L_g=0.02953441824128689,A_g=-0.08619153380021127,K_g=1.347631533749859,S_h=0.3593757394586969,B_h=0.8104115349335396,E_h=0.1228071751790219,L_h=0.023538102996468652,A_h=-0.2653772671062467,K_h=0.32372038817410537,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.205)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.08, MAE_g(kcal/mol): 0.063, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.315, MAE_h(kcal/mol): 0.205)"""),
+)
+
+entry(
+ index = 1775,
+ label = "[H] + C=CCCO <=> [CH2]CCCO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.18557789332251648,B_g=0.042289416439311014,E_g=-0.16547044501379227,L_g=0.06713234109052006,A_g=0.1985674662000445,K_g=1.2752799060403774,S_h=0.35815155285003597,B_h=0.23974998337044653,E_h=0.06623802512491148,L_h=0.1076404560573484,A_h=-0.027166680070044483,K_h=0.12167828453390943,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.193)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.048, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.299, MAE_h(kcal/mol): 0.193)"""),
+)
+
+entry(
+ index = 1776,
+ label = "[H] + C=CCO <=> C[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.1712541769553101,B_g=-0.7668172968394882,E_g=-0.2560602540547015,L_g=0.17180396136039733,A_g=0.00040317523039731427,K_g=0.8001269013290407,S_h=0.49421952787976225,B_h=-1.2363551701602005,E_h=0.029585731452428366,L_h=0.22058083377973786,A_h=-0.19669819922274787,K_h=-0.6006431277871841,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11199999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36200000000000004, MAE_h(kcal/mol): 0.27699999999999997)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.11199999999999999, MAE_g(kcal/mol): 0.081, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.36200000000000004, MAE_h(kcal/mol): 0.27699999999999997)"""),
+)
+
+entry(
+ index = 1777,
+ label = "[H] + C=CC <=> C[CH]C",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.12300509756485332,B_g=0.07386903266752246,E_g=-0.08762830371217263,L_g=0.0555502162900154,A_g=0.012410466637502782,K_g=1.3242766922217528,S_h=0.23555696097431447,B_h=0.20243061795312423,E_h=0.14776738716998292,L_h=0.08683661416884698,A_h=-0.037172756242632374,K_h=0.17221446704952917,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.172)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.043, MAE_g(kcal/mol): 0.034, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.278, MAE_h(kcal/mol): 0.172)"""),
+)
+
+entry(
+ index = 1778,
+ label = "[H] + C=CC <=> [CH2]CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.06505782126865751,B_g=0.0583797733615311,E_g=-0.11797640287298863,L_g=0.07369310165789454,A_g=0.04821242709678429,K_g=1.245356973486162,S_h=0.1764588026568027,B_h=0.18671411442636346,E_h=0.10712732394593365,L_h=0.10247981310826278,A_h=0.015775147196636728,K_h=0.08102356039239116,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.155)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.033, MAE_g(kcal/mol): 0.025, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.253, MAE_h(kcal/mol): 0.155)"""),
+)
+
+entry(
+ index = 1779,
+ label = "[H] + CC=CCO <=> CC[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.183356764325964,B_g=-1.225029611415403,E_g=-0.2420224255781405,L_g=0.2028777759359285,A_g=0.13004966840870455,K_g=0.630617373552541,S_h=0.6330144335587213,B_h=-2.4246225310221026,E_h=-0.029380478607862463,L_h=0.304998396566201,A_h=0.000659741286104696,K_h=-0.9579809997176911,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.342)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.17300000000000001, MAE_g(kcal/mol): 0.127, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.413, MAE_h(kcal/mol): 0.342)"""),
+)
+
+entry(
+ index = 1780,
+ label = "[H] + CC=CO <=> C[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=-0.6815347399223544,B_g=1.786315506257075,E_g=-0.08890380353197504,L_g=0.07948416405814687,A_g=0.06614272916136302,K_g=1.4708345537005438,S_h=-1.236201230526776,B_h=2.7927508382097885,E_h=0.08255562626790096,L_h=0.17547652118638016,A_h=-0.04514829534576469,K_h=0.5701190976167403,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.526)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.275, MAE_g(kcal/mol): 0.21899999999999997, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.68, MAE_h(kcal/mol): 0.526)"""),
+)
+
+entry(
+ index = 1781,
+ label = "[H] + CCC=CO <=> CC[CH]CO",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.4570247802609264,B_g=0.09974555200029553,E_g=-0.09379321950788429,L_g=-0.006641395613453938,A_g=0.23965468740689808,K_g=1.5147000187677713,S_h=0.5865393251820127,B_h=0.2159259924833325,E_h=0.2272515512281298,L_h=0.020620580420139,A_h=0.11615111864809899,K_h=0.4811639808736237,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.18100000000000002)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.073, MAE_g(kcal/mol): 0.059000000000000004, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.272, MAE_h(kcal/mol): 0.18100000000000002)"""),
+)
+
+entry(
+ index = 1782,
+ label = "[H] + CCCC=O <=> CCCC[O]",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.030201489986126085,B_g=-0.10092575585654949,E_g=-0.16786017456123814,L_g=0.08759898187723462,A_g=0.4216553168669802,K_g=1.061069240900917,S_h=0.19975500051503298,B_h=-0.13972587393824012,E_h=-0.05537428528038748,L_h=0.1376000409052361,A_h=0.5026715468006369,K_h=-0.11170886065499402,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11900000000000001)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.054000000000000006, MAE_g(kcal/mol): 0.039, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.184, MAE_h(kcal/mol): 0.11900000000000001)"""),
+)
+
+entry(
+ index = 1783,
+ label = "[OH] + C=CCC <=> [CH2]C(O)CC",
+ degeneracy = 1.0,
+ duplicate = True,
+ kinetics = KineticsModel(Tmin=None, Tmax=None, Pmin=None, Pmax=None, uncertainty=None, solute=SoluteTSDiffData(S_g=0.20278981043111455,B_g=-2.09583679586246,E_g=0.6351549275091943,L_g=-0.01061450424755111,A_g=3.4751652331802823,K_g=0.7980157292135057,S_h=0.47862031169275343,B_h=-3.977177038694815,E_h=0.7974806057258876,L_h=0.12395805720033788,A_h=6.028833159764464,K_h=-0.4184812282349432,comment='fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.342, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.6409999999999999)'), comment="""fit_method_g: robustLS, RMSE_g(kcal/mol): 0.483, MAE_g(kcal/mol): 0.342, fit_method_h: robustLS, RMSE_h(kcal/mol): 0.784, MAE_h(kcal/mol): 0.6409999999999999)"""),
+)
+
diff --git a/input/kinetics/libraries/HydrazinePDep/reactions.py b/input/kinetics/libraries/HydrazinePDep/reactions.py
index ad1d4ba16c..7cceacf401 100644
--- a/input/kinetics/libraries/HydrazinePDep/reactions.py
+++ b/input/kinetics/libraries/HydrazinePDep/reactions.py
@@ -139,11 +139,11 @@
index = 7,
label = "N2H3 + NH2 <=> N2H2 + NH3",
duplicate = True,
- kinetics = Arrhenius(A=(9.2e+05, 'cm^3/(mol*s)'), n=1.94, Ea=(-1.152, 'kcal/mol'), T0=(1, 'K')),
+ kinetics = Arrhenius(A=(6.08e-01, 'cm^3/(mol*s)'), n=3.57, Ea=(1194, 'cal/mol'), T0=(1, 'K')),
longDesc =
u"""
-Taken from the Nitrogen_Dean_and_Bozzelli library
-The same rate appears in the NOx2018 library
+Taken from https://doi.org/10.1021/acs.jpca.0c03144
+Also available from D&B (the same rate appears in the NOx2018 library)
D&B estimated this rate of the direct hydrogen transfer reaction (not including the well-skipping rate)
""",
)
diff --git a/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt b/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt
new file mode 100644
index 0000000000..4e6cb3bfa7
--- /dev/null
+++ b/input/kinetics/libraries/LithiumAnalogyKinetics/dictionary.txt
@@ -0,0 +1,1098 @@
+[Li]O[C]1OCCO1
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+[Li]OC[=O]OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+[Li]OCCO[C]=O
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S}
+5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S}
+6 C u1 p0 c0 {1,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+[Li]O[C](OC)OC
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S}
+6 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+[Li]OC(=O)OC
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {5,D}
+4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {2,S} {3,D}
+6 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+
+[CH3]
+multiplicity 2
+1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+O=CCCO[Li]
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,D} {3,S} {11,S}
+6 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+[Li]OC=C
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 C u0 p0 c0 {2,D} {6,S} {7,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+C=O
+1 O u0 p2 c0 {2,D}
+2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+[Li]N[CH2]
+multiplicity 2
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 C u1 p0 c0 {1,S} {5,S} {6,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+[Li]
+multiplicity 2
+1 Li u1 p0 c0
+
+N=C
+1 N u0 p1 c0 {2,D} {5,S}
+2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {1,S}
+
+[Li]O[CH]O
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {3,S} {4,S}
+3 C u1 p0 c0 {1,S} {2,S} {5,S}
+4 Li u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+
+O=[CH]
+multiplicity 2
+1 O u0 p2 c0 {2,D}
+2 C u1 p0 c0 {1,D} {3,S}
+3 H u0 p0 c0 {2,S}
+
+[Li]O
+1 O u0 p2 c0 {2,S} {3,S}
+2 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+[Li]OC1OCCC1
+1 O u0 p2 c0 {5,S} {6,S}
+2 O u0 p2 c0 {5,S} {7,S}
+3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S}
+4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S}
+6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+
+O=CCCCO[Li]
+1 O u0 p2 c0 {5,S} {7,S}
+2 O u0 p2 c0 {6,D}
+3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 C u0 p0 c0 {2,D} {4,S} {14,S}
+7 Li u0 p0 c0 {1,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+
+[Li]OC(=O)OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C=C
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+[Li]OC(=O)O[Li]
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 O u0 p2 c0 {4,D}
+4 C u0 p0 c0 {1,S} {2,S} {3,D}
+5 Li u0 p0 c0 {1,S}
+6 Li u0 p0 c0 {2,S}
+
+[Li]O[CH2]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u1 p0 c0 {1,S} {4,S} {5,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+[Li]OC
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C[CH2]
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+COCC
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+[Li]NC
+1 N u0 p1 c0 {2,S} {3,S} {7,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {1,S}
+
+CNC
+1 N u0 p1 c0 {2,S} {3,S} {10,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {1,S}
+
+[Li]N(C)C
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+
+[H]
+multiplicity 2
+1 H u1 p0 c0
+
+CNCC
+1 N u0 p1 c0 {2,S} {4,S} {13,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+
+[Li]NCC
+1 N u0 p1 c0 {2,S} {4,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {1,S}
+
+[Li]N(C)CC
+1 N u0 p1 c0 {2,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+5 Li u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+
+O
+1 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+[Li]N
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+N
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CO
+1 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+
+CN
+1 N u0 p1 c0 {2,S} {6,S} {7,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+
+CCO
+1 O u0 p2 c0 {2,S} {9,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+
+[Li]OCC
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+CCN
+1 N u0 p1 c0 {2,S} {9,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {1,S}
+
+COC
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+[Li][H]
+1 Li u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+C
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+[Li]F
+1 F u0 p3 c0 {2,S}
+2 Li u0 p0 c0 {1,S}
+
+CF
+1 F u0 p3 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+[Li]Cl
+1 Cl u0 p3 c0 {2,S}
+2 Li u0 p0 c0 {1,S}
+
+CCl
+1 Cl u0 p3 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {8,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u1 p0 c0 {2,S} {6,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {1,S}
+
+[Li]OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u1 p0 c0 {2,S} {7,S} {8,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+O=C=O
+1 O u0 p2 c0 {3,D}
+2 O u0 p2 c0 {3,D}
+3 C u0 p0 c0 {1,D} {2,D}
+
+[Li]OCO
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,S} {7,S}
+3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {2,S}
+
+[Li]OCF
+1 F u0 p3 c0 {3,S}
+2 O u0 p2 c0 {3,S} {4,S}
+3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+4 Li u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+
+[Li]OCCl
+1 Cl u0 p3 c0 {3,S}
+2 O u0 p2 c0 {3,S} {4,S}
+3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+4 Li u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+
+[Li]OC(=O)OCC
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+[Li]O[Li]
+1 O u0 p2 c0 {2,S} {3,S}
+2 Li u0 p0 c0 {1,S}
+3 Li u0 p0 c0 {1,S}
+
+O=C
+1 O u0 p2 c0 {2,D}
+2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+[Li]OCO[Li]
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,S} {5,S}
+3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+4 Li u0 p0 c0 {1,S}
+5 Li u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+[Li][O]
+multiplicity 2
+1 O u1 p2 c0 {2,S}
+2 Li u0 p0 c0 {1,S}
+
+[Li]OC(=O)[O]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u1 p2 c0 {4,S}
+3 O u0 p2 c0 {4,D}
+4 C u0 p0 c0 {1,S} {2,S} {3,D}
+5 Li u0 p0 c0 {1,S}
+
+O1CC1
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+[Li]NCCC[CH2]
+multiplicity 2
+1 N u0 p1 c0 {3,S} {6,S} {13,S}
+2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+5 C u1 p0 c0 {4,S} {14,S} {15,S}
+6 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+
+N1CCCC1
+1 N u0 p1 c0 {4,S} {5,S} {14,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+O=C1OCCO1
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+
+[Li]OCCCCC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {6,S} {8,S}
+2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S}
+3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S}
+4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S}
+6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S}
+7 C u1 p0 c0 {5,S} {19,S} {20,S}
+8 Li u0 p0 c0 {1,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {7,S}
+
+O1CCCCCC1
+1 O u0 p2 c0 {6,S} {7,S}
+2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S}
+3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S}
+4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S}
+6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S}
+7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {7,S}
+
+[Li]OCCC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S}
+5 C u1 p0 c0 {3,S} {13,S} {14,S}
+6 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+
+O1CCCC1
+1 O u0 p2 c0 {4,S} {5,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+[Li]CC
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+
+[Li]O[CH]OC
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,S} {5,S}
+3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+4 C u1 p0 c0 {1,S} {2,S} {9,S}
+5 Li u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+
+[Li]OC1OCCCC1
+1 O u0 p2 c0 {6,S} {7,S}
+2 O u0 p2 c0 {6,S} {8,S}
+3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S}
+4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S}
+5 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S}
+6 C u0 p0 c0 {1,S} {2,S} {4,S} {15,S}
+7 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S}
+8 Li u0 p0 c0 {2,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {7,S}
+
+O=CCCCCO[Li]
+1 O u0 p2 c0 {6,S} {8,S}
+2 O u0 p2 c0 {7,D}
+3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S}
+4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S}
+6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S}
+7 C u0 p0 c0 {2,D} {5,S} {17,S}
+8 Li u0 p0 c0 {1,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
+
+[Lip]
+1 Li u0 p0 c+1
+
+[Li]OC1OCC1
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S}
+5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S}
+6 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+[Li]OC[=O]OCCO[C]1OCCO1
+multiplicity 2
+1 O u0 p2 c0 {8,S} {11,S}
+2 O u0 p2 c0 {9,S} {11,S}
+3 O u0 p2 c0 {10,S} {11,S}
+4 O u0 p2 c0 {7,S} {12,S}
+5 O u0 p2 c0 {12,S} {13,S}
+6 O u0 p2 c0 {12,D}
+7 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S}
+8 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S}
+9 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S}
+10 C u0 p0 c0 {3,S} {9,S} {20,S} {21,S}
+11 C u1 p0 c0 {1,S} {2,S} {3,S}
+12 C u0 p0 c0 {4,S} {5,S} {6,D}
+13 Li u0 p0 c0 {5,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {10,S}
+21 H u0 p0 c0 {10,S}
+
+[Li]OC[=O]OCC[Li]
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {8,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
+5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {5,S}
+8 Li u0 p0 c0 {2,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+[Li]OC[=O]OCCC1[O[Li]]OCCO1
+1 O u0 p2 c0 {7,S} {10,S}
+2 O u0 p2 c0 {7,S} {11,S}
+3 O u0 p2 c0 {9,S} {12,S}
+4 O u0 p2 c0 {7,S} {13,S}
+5 O u0 p2 c0 {12,S} {14,S}
+6 O u0 p2 c0 {12,D}
+7 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S}
+8 C u0 p0 c0 {7,S} {9,S} {15,S} {16,S}
+9 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S}
+10 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S}
+11 C u0 p0 c0 {2,S} {10,S} {21,S} {22,S}
+12 C u0 p0 c0 {3,S} {5,S} {6,D}
+13 Li u0 p0 c0 {4,S}
+14 Li u0 p0 c0 {5,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {10,S}
+21 H u0 p0 c0 {11,S}
+22 H u0 p0 c0 {11,S}
+
+COCCOC
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S}
+5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {6,S}
+
+[Li]OCCOC
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+6 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+O=C1OCC[F]O1
+1 F u0 p3 c0 {6,S}
+2 O u0 p2 c0 {5,S} {7,S}
+3 O u0 p2 c0 {6,S} {7,S}
+4 O u0 p2 c0 {7,D}
+5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S}
+6 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+7 C u0 p0 c0 {2,S} {3,S} {4,D}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+
+O=C1OC[CH]O1
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u1 p0 c0 {2,S} {4,S} {9,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+
+[Li]C[CH2]
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+[Li]O[O]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u1 p2 c0 {1,S}
+3 Li u0 p0 c0 {1,S}
+
+CCC
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+
+[Li]OO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {4,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+
+C[CH]C
+multiplicity 2
+1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+3 C u1 p0 c0 {1,S} {2,S} {10,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+
+CC
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+
+CC[C]C
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+
+C[C][C]C
+multiplicity 2
+1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+4 C u1 p0 c0 {1,S} {2,S} {3,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+
+[Li]OC[=O]O[Li]
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 O u0 p2 c0 {4,D}
+4 C u0 p0 c0 {1,S} {2,S} {3,D}
+5 Li u0 p0 c0 {1,S}
+6 Li u0 p0 c0 {2,S}
+
+[Li]OC(=O)OCC[Li]
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {8,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
+5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {5,S}
+8 Li u0 p0 c0 {2,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+O=CCOC[Li]
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,D} {3,S} {11,S}
+6 Li u0 p0 c0 {4,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+N=CCNC[Li]
+1 N u0 p1 c0 {3,S} {4,S} {11,S}
+2 N u0 p1 c0 {5,D} {13,S}
+3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,D} {3,S} {12,S}
+6 Li u0 p0 c0 {4,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {2,S}
+
+[Li]NC=C
+1 N u0 p1 c0 {2,S} {4,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 C u0 p0 c0 {2,D} {7,S} {8,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+O1CCO[C]1OC2(O[Li])OCCO2
+multiplicity 2
+1 O u0 p2 c0 {2,S} {5,S}
+2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S}
+3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S}
+4 O u0 p2 c0 {3,S} {5,S}
+5 C u1 p0 c0 {1,S} {4,S} {6,S}
+6 O u0 p2 c0 {5,S} {7,S}
+7 C u0 p0 c0 {6,S} {8,S} {9,S} {12,S}
+8 O u0 p2 c0 {7,S} {17,S}
+9 O u0 p2 c0 {7,S} {10,S}
+10 C u0 p0 c0 {9,S} {11,S} {18,S} {19,S}
+11 C u0 p0 c0 {10,S} {12,S} {20,S} {21,S}
+12 O u0 p2 c0 {7,S} {11,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {3,S}
+17 Li u0 p0 c0 {8,S}
+18 H u0 p0 c0 {10,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {11,S}
+21 H u0 p0 c0 {11,S}
+
+O1CCOC1(O[Li])OC(=O)OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {5,S}
+2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S}
+3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S}
+4 O u0 p2 c0 {3,S} {5,S}
+5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+6 O u0 p2 c0 {5,S} {17,S}
+7 O u0 p2 c0 {5,S} {8,S}
+8 C u0 p0 c0 {7,S} {9,D} {10,S}
+9 O u0 p2 c0 {8,D}
+10 O u0 p2 c0 {8,S} {11,S}
+11 C u0 p0 c0 {10,S} {12,S} {18,S} {19,S}
+12 C u1 p0 c0 {11,S} {20,S} {21,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {2,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {3,S}
+17 Li u0 p0 c0 {6,S}
+18 H u0 p0 c0 {11,S}
+19 H u0 p0 c0 {11,S}
+20 H u0 p0 c0 {12,S}
+21 H u0 p0 c0 {12,S}
+
+[Li]OC(=O)OCCOC(=O)O[Li]
+1 O u0 p2 c0 {2,S} {11,S}
+2 C u0 p0 c0 {1,S} {3,D} {4,S}
+3 O u0 p2 c0 {2,D}
+4 O u0 p2 c0 {2,S} {5,S}
+5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S}
+6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S}
+7 O u0 p2 c0 {6,S} {8,S}
+8 C u0 p0 c0 {7,S} {9,D} {10,S}
+9 O u0 p2 c0 {8,D}
+10 O u0 p2 c0 {8,S} {16,S}
+11 Li u0 p0 c0 {1,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 Li u0 p0 c0 {10,S}
+
+[Li]CCO[C]1OCCO1
+multiplicity 2
+1 Li u0 p0 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S}
+3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S}
+4 O u0 p2 c0 {3,S} {5,S}
+5 C u1 p0 c0 {4,S} {6,S} {9,S}
+6 O u0 p2 c0 {5,S} {7,S}
+7 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S}
+8 C u0 p0 c0 {7,S} {9,S} {16,S} {17,S}
+9 O u0 p2 c0 {5,S} {8,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {8,S}
+
diff --git a/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py b/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py
new file mode 100644
index 0000000000..b2e9d3c60b
--- /dev/null
+++ b/input/kinetics/libraries/LithiumAnalogyKinetics/reactions.py
@@ -0,0 +1,44 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "LithiumAnalogyKinetics"
+shortDesc = ""
+longDesc = """
+
+"""
+autoGenerated=False
+entry(
+ index = 0,
+ label = "O1CCO[C]1OC2(O[Li])OCCO2 <=> O1CCOC1(O[Li])OC(=O)OC[CH2]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')),
+ longDesc =
+"""
+analogy to [Li]O[C]1OCCO1 <=> [Li]OC[=O]OC[CH2]
+""",
+)
+
+entry(
+ index = 1,
+ label = "[Li]OC(=O)OC[CH2] + [Li]OC(=O)OC[CH2] <=> C=C + [Li]OC(=O)OCCOC(=O)O[Li]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.80611, dn = +|- 0.142081, dEa = +|- 0.590342 kJ/mol"""),
+ longDesc =
+"""
+analogy to [Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC
+""",
+)
+
+entry(
+ index = 2,
+ label = "O1CCO[C]1OC2(O[Li])OCCO2 <=> O=C1OCCO1 + [Li]O[C]1OCCO1",
+ degeneracy = 1.0,
+ kinetics = ArrheniusBM(A=(1.64384e+31,'s^-1'), n=-4.72524, w0=(741100,'J/mol'), E0=(9911.42,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2101947124094859, var=22.757813031131217, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_Ext-3R-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_Ext-3R-R_5R!H->C
+ Total Standard Deviation in ln(k): 10.091746105650293"""),
+ longDesc =
+"""
+Higher up rule Root_Ext-3R-R_5R!H->C in 1,2_Elimination_LiR
+""",
+)
+
+
\ No newline at end of file
diff --git a/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt
new file mode 100644
index 0000000000..5c272522ca
--- /dev/null
+++ b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/dictionary.txt
@@ -0,0 +1,619 @@
+[Lip]
+1 Li u0 p0 c+1
+
+N=C
+1 N u0 p1 c0 {2,D} {5,S}
+2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {1,S}
+
+[Li]N[CH2]
+multiplicity 2
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 C u1 p0 c0 {1,S} {5,S} {6,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+[Li]OC(=O)OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C=C
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+[Li]OC(=O)O[Li]
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 O u0 p2 c0 {4,D}
+4 C u0 p0 c0 {1,S} {2,S} {3,D}
+5 Li u0 p0 c0 {1,S}
+6 Li u0 p0 c0 {2,S}
+
+N#CCC[CH2]
+multiplicity 2
+1 N u0 p1 c0 {5,T}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u1 p0 c0 {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,T} {3,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+[Li]N=C=C
+1 N u0 p1 c0 {3,D} {4,S}
+2 C u0 p0 c0 {3,D} {5,S} {6,S}
+3 C u0 p0 c0 {1,D} {2,D}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+O=COC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 C u1 p0 c0 {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {2,D} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+[Li]OC=O
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,D}
+3 C u0 p0 c0 {1,S} {2,D} {5,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {3,S}
+
+O=CCC[O]
+multiplicity 2
+1 O u1 p2 c0 {4,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,D} {3,S} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+[Li]OC=C
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 C u0 p0 c0 {2,D} {6,S} {7,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+N=CCN[CH2]
+multiplicity 2
+1 N u0 p1 c0 {3,S} {5,S} {8,S}
+2 N u0 p1 c0 {4,D} {12,S}
+3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 C u0 p0 c0 {2,D} {3,S} {9,S}
+5 C u1 p0 c0 {1,S} {10,S} {11,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {1,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {2,S}
+
+[Li]NC=C
+1 N u0 p1 c0 {2,S} {4,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 C u0 p0 c0 {2,D} {7,S} {8,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+C=O
+1 O u0 p2 c0 {2,D}
+2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+[Li]O[CH2]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u1 p0 c0 {1,S} {4,S} {5,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+COCC
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+[Li]OC
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C[CH2]
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+CNC
+1 N u0 p1 c0 {2,S} {3,S} {10,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {1,S}
+
+[Li]NC
+1 N u0 p1 c0 {2,S} {3,S} {7,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {1,S}
+
+[CH3]
+multiplicity 2
+1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+[Li]N(C)C
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+
+[H]
+multiplicity 2
+1 H u1 p0 c0
+
+CNCC
+1 N u0 p1 c0 {2,S} {4,S} {13,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+
+[Li]NCC
+1 N u0 p1 c0 {2,S} {4,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {1,S}
+
+[Li]N(C)CC
+1 N u0 p1 c0 {2,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+5 Li u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+
+O
+1 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+[Li]O
+1 O u0 p2 c0 {2,S} {3,S}
+2 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+N
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+[Li]N
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CO
+1 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+
+CN
+1 N u0 p1 c0 {2,S} {6,S} {7,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+
+CCO
+1 O u0 p2 c0 {2,S} {9,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+
+[Li]OCC
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+CCN
+1 N u0 p1 c0 {2,S} {9,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {1,S}
+
+COC
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+C
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+[Li][H]
+1 Li u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+CF
+1 F u0 p3 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+[Li]F
+1 F u0 p3 c0 {2,S}
+2 Li u0 p0 c0 {1,S}
+
+CCl
+1 Cl u0 p3 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+[Li]Cl
+1 Cl u0 p3 c0 {2,S}
+2 Li u0 p0 c0 {1,S}
+
+OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {8,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u1 p0 c0 {2,S} {6,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {1,S}
+
+O=S(=O)(C)CC[CH2]
+multiplicity 2
+1 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S}
+2 O u0 p2 c0 {1,D}
+3 O u0 p2 c0 {1,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+7 C u1 p0 c0 {5,S} {15,S} {16,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {7,S}
+
+[Li]OS(=O)(=C)C
+1 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D}
+2 O u0 p2 c0 {1,S} {6,S}
+3 O u0 p2 c0 {1,D}
+4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,D} {10,S} {11,S}
+6 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+CCOC(=O)OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {8,S}
+2 O u0 p2 c0 {5,S} {8,S}
+3 O u0 p2 c0 {8,D}
+4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {5,S} {16,S} {17,S}
+8 C u0 p0 c0 {1,S} {2,S} {3,D}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {7,S}
+
+[Li]OC(=O)OCC
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+O1CC1
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+[Li]OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u1 p0 c0 {2,S} {7,S} {8,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+N1CCCC1
+1 N u0 p1 c0 {4,S} {5,S} {14,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+[Li]NCCC[CH2]
+multiplicity 2
+1 N u0 p1 c0 {3,S} {6,S} {13,S}
+2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+5 C u1 p0 c0 {4,S} {14,S} {15,S}
+6 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+
+O=C1OCCO1
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+
+[Li]O[C]1OCCO1
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+O1CCCCCC1
+1 O u0 p2 c0 {6,S} {7,S}
+2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S}
+3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S}
+4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S}
+6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S}
+7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {7,S}
+
+[Li]OCCCCC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {6,S} {8,S}
+2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S}
+3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S}
+4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S}
+6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S}
+7 C u1 p0 c0 {5,S} {19,S} {20,S}
+8 Li u0 p0 c0 {1,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {7,S}
+
+O1CCCC1
+1 O u0 p2 c0 {4,S} {5,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+[Li]OCCC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S}
+5 C u1 p0 c0 {3,S} {13,S} {14,S}
+6 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
diff --git a/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py
new file mode 100644
index 0000000000..e1c88df00b
--- /dev/null
+++ b/input/kinetics/libraries/LithiumPrimaryChargedKinetics/reactions.py
@@ -0,0 +1,260 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "LithiumPrimaryChargedKinetics"
+shortDesc = ""
+longDesc = """
+
+"""
+autoGenerated=False
+entry(
+ index = 0,
+ label = "[Lip] + N=C <=> [Li]N[CH2]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(16042,'m^3/(mol*s)'), n=1.52384, Ea=(2.76381,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.04604, dn = +|- 0.00586241, dEa = +|- 0.0335255 kJ/mol"""),
+)
+
+entry(
+ index = 1,
+ label = "[Li]OC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)O[Li]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(2.23949e+06,'cm^3/(mol*s)'), n=2.34337, Ea=(16.2698,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-1.3791416734787092,B=0.9825775784337702,E=1.344561385839825,L=1.6867692078977448,A=2.9918711355986547,comment='')),
+)
+
+entry(
+ index = 2,
+ label = "N#CCC[CH2] + [Lip] <=> C=C + [Li]N=C=C",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+)
+
+entry(
+ index = 3,
+ label = "O=COC[CH2] + [Lip] <=> C=C + [Li]OC=O",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')),
+)
+
+entry(
+ index = 4,
+ label = "O=CCC[O] + [Lip] <=> C=O + [Li]OC=C",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')),
+)
+
+entry(
+ index = 5,
+ label = "N=CCN[CH2] + [Lip] <=> N=C + [Li]NC=C",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+)
+
+entry(
+ index = 6,
+ label = "[Lip] + C=O <=> [Li]O[CH2]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(500060,'m^3/(mol*s)'), n=1.50675, Ea=(-0.985354,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03252, dn = +|- 0.00416775, dEa = +|- 0.0238342 kJ/mol"""),
+)
+
+entry(
+ index = 7,
+ label = "[Lip] + COCC <=> [Li]OC + C[CH2]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.000236033,'m^3/(mol*s)'), n=3.84908, Ea=(56.4483,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.07254, dn = +|- 0.00912116, dEa = +|- 0.0521614 kJ/mol"""),
+)
+
+entry(
+ index = 8,
+ label = "[Lip] + CNC <=> [Li]NC + [CH3]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(5.84081,'m^3/(mol*s)'), n=2.5402, Ea=(97.8358,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.31573, dn = +|- 0.0357396, dEa = +|- 0.204385 kJ/mol"""),
+)
+
+entry(
+ index = 9,
+ label = "[Lip] + CNC <=> [Li]N(C)C + [H]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.0200172,'m^3/(mol*s)'), n=2.76621, Ea=(72.0709,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20383, dn = +|- 0.024163, dEa = +|- 0.138181 kJ/mol"""),
+)
+
+entry(
+ index = 10,
+ label = "[Lip] + CNCC <=> [Li]NC + C[CH2]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(117.529,'m^3/(mol*s)'), n=2.07905, Ea=(110.968,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.06164, dn = +|- 0.00779066, dEa = +|- 0.0445526 kJ/mol"""),
+)
+
+entry(
+ index = 11,
+ label = "[Lip] + CNCC <=> [Li]NCC + [CH3]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.61257,'m^3/(mol*s)'), n=2.55041, Ea=(96.84,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25373, dn = +|- 0.029453, dEa = +|- 0.168434 kJ/mol"""),
+)
+
+entry(
+ index = 12,
+ label = "[Lip] + CNCC <=> [Li]N(C)CC + [H]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.00331961,'m^3/(mol*s)'), n=3.0459, Ea=(70.8277,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.28575, dn = +|- 0.0327372, dEa = +|- 0.187215 kJ/mol"""),
+)
+
+entry(
+ index = 13,
+ label = "[Lip] + O <=> [Li]O + [H]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(2206.42,'m^3/(mol*s)'), n=1.35569, Ea=(48.8442,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12448, dn = +|- 0.0152811, dEa = +|- 0.0873886 kJ/mol"""),
+)
+
+entry(
+ index = 14,
+ label = "[Lip] + N <=> [Li]N + [H]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.86167,'m^3/(mol*s)'), n=2.44198, Ea=(87.1355,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.22038, dn = +|- 0.025941, dEa = +|- 0.148349 kJ/mol"""),
+)
+
+entry(
+ index = 15,
+ label = "[Lip] + CO <=> [Li]OC + [H]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(4.02602,'m^3/(mol*s)'), n=2.23116, Ea=(40.7702,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.0796, dn = +|- 0.00997547, dEa = +|- 0.057047 kJ/mol"""),
+)
+
+entry(
+ index = 16,
+ label = "[Lip] + CO <=> [Li]O + [CH3]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(153.764,'m^3/(mol*s)'), n=2.01928, Ea=(47.7262,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.49606, dn = +|- 0.0524693, dEa = +|- 0.300058 kJ/mol"""),
+)
+
+entry(
+ index = 17,
+ label = "[Lip] + CN <=> [Li]NC + [H]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.0885541,'m^3/(mol*s)'), n=2.76407, Ea=(81.1221,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.19079, dn = +|- 0.0227446, dEa = +|- 0.13007 kJ/mol"""),
+)
+
+entry(
+ index = 18,
+ label = "[Lip] + CCO <=> [Li]O + C[CH2]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.609636,'m^3/(mol*s)'), n=2.90468, Ea=(55.2021,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.27825, dn = +|- 0.0319751, dEa = +|- 0.182857 kJ/mol"""),
+)
+
+entry(
+ index = 19,
+ label = "[Lip] + CCO <=> [Li]OCC + [H]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(3.88747,'m^3/(mol*s)'), n=2.22783, Ea=(40.8372,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.09972, dn = +|- 0.0123813, dEa = +|- 0.0708054 kJ/mol"""),
+)
+
+entry(
+ index = 20,
+ label = "[Lip] + CCN <=> [Li]N + C[CH2]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.00130946,'m^3/(mol*s)'), n=3.2505, Ea=(88.6985,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.25466, dn = +|- 0.0295493, dEa = +|- 0.168984 kJ/mol"""),
+)
+
+entry(
+ index = 21,
+ label = "[Lip] + COC <=> [Li]OC + [CH3]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.327198,'m^3/(mol*s)'), n=2.90093, Ea=(61.3447,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.20785, dn = +|- 0.0245968, dEa = +|- 0.140662 kJ/mol"""),
+)
+
+entry(
+ index = 22,
+ label = "[Lip] + COCC <=> [Li]OCC + [CH3]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.137812,'m^3/(mol*s)'), n=2.70251, Ea=(63.027,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.12328, dn = +|- 0.0151425, dEa = +|- 0.086596 kJ/mol"""),
+)
+
+entry(
+ index = 23,
+ label = "[Lip] + CN <=> [Li]N + [CH3]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.141645,'m^3/(mol*s)'), n=2.88935, Ea=(85.5741,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.50683, dn = +|- 0.0534042, dEa = +|- 0.305404 kJ/mol"""),
+)
+
+entry(
+ index = 24,
+ label = "[Lip] + CCN <=> [Li]NCC + [H]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.00450332,'m^3/(mol*s)'), n=2.99604, Ea=(78.6799,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.17557, dn = +|- 0.0210685, dEa = +|- 0.120485 kJ/mol"""),
+)
+
+entry(
+ index = 25,
+ label = "[Lip] + C <=> [CH3] + [Li][H]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(0.67868,'m^3/(mol*s)'), n=3.09275, Ea=(215.149,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.37586, dn = +|- 0.0415605, dEa = +|- 0.237673 kJ/mol"""),
+)
+
+entry(
+ index = 26,
+ label = "[Lip] + CF <=> [CH3] + [Li]F",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(329.871,'m^3/(mol*s)'), n=2.2276, Ea=(25.9849,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4013, dn = +|- 0.043947, dEa = +|- 0.251321 kJ/mol"""),
+)
+
+entry(
+ index = 27,
+ label = "[Lip] + CCl <=> [CH3] + [Li]Cl",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(4264.72,'m^3/(mol*s)'), n=1.78731, Ea=(-2.88557,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.33939, dn = +|- 0.0380613, dEa = +|- 0.217662 kJ/mol"""),
+)
+
+entry(
+ index = 28,
+ label = "[Lip] + OC[CH2] <=> [Li]O + C=C",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(32.4209,'m^3/(mol*s)'), n=1.65654, Ea=(57.4026,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8538812901233412,B=2.675568430768142,E=-6.952996746174581,L=1.5707766756804364,A=-0.4046889575036062,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.06371, dn = +|- 0.00804458, dEa = +|- 0.0460048 kJ/mol"""),
+)
+
+entry(
+ index = 29,
+ label = "O=S(=O)(C)CC[CH2] + [Lip] <=> C=C + [Li]OS(=O)(=C)C",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+)
+
+entry(
+ index = 30,
+ label = "CCOC(=O)OC[CH2] + [Lip] <=> C=C + [Li]OC(=O)OCC",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')),
+)
+
+entry(
+ index = 31,
+ label = "[Lip] + O1CC1 <=> [Li]OC[CH2]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(885.706,'m^3/(mol*s)'), n=1.77542, Ea=(-0.0494826,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.16129, dn = +|- 0.0194768, dEa = +|- 0.111383 kJ/mol"""),
+)
+
+entry(
+ index = 32,
+ label = "[Lip] + N1CCCC1 <=> [Li]NCCC[CH2]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(7.84401,'m^3/(mol*s)'), n=2.34419, Ea=(76.6884,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.4264, dn = +|- 0.0462593, dEa = +|- 0.264544 kJ/mol"""),
+)
+
+entry(
+ index = 33,
+ label = "[Lip] + O=C1OCCO1 <=> [Li]O[C]1OCCO1",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(303.68,'m^3/(mol*s)'), n=1.59181, Ea=(-29.6323,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment=''), comment="""Fitted to 50 data points; dA = *|/ 1.03673, dn = +|- 0.0046983, dEa = +|- 0.0268683 kJ/mol"""),
+)
+
+entry(
+ index = 34,
+ label = "[Lip] + O1CCCCCC1 <=> [Li]OCCCCC[CH2]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.42961e+06,'m^3/(mol*s)'), n=0.521642, Ea=(61.8184,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment=''), comment="""Fitted to 50 data points; dA = *|/ 3.24532, dn = +|- 0.153333, dEa = +|- 0.876872 kJ/mol"""),
+)
+
+entry(
+ index = 35,
+ label = "[Lip] + O1CCCC1 <=> [Li]OCCC[CH2]",
+ degeneracy = 1.0,
+ kinetics = ArrheniusChargeTransfer(A=(1.83813e+10,'m^3/(mol*s)'), n=0.232048, Ea=(63.9513,'kJ/mol'), V0=(0,'V'), alpha=0.5, electrons=1, T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment=''), comment="""Fitted to 50 data points; dA = *|/ 2.45172, dn = +|- 0.116808, dEa = +|- 0.667992 kJ/mol"""),
+)
diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt
new file mode 100644
index 0000000000..b612798fdd
--- /dev/null
+++ b/input/kinetics/libraries/LithiumPrimaryKinetics/dictionary.txt
@@ -0,0 +1,901 @@
+[Li]O[C]1OCCO1
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+[Li]OCCO[C]=O
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S}
+5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S}
+6 C u1 p0 c0 {1,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+[Li]O[C](OC)OC
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S}
+6 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+[Li]OC(=O)OC
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {5,D}
+4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {2,S} {3,D}
+6 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+
+[CH3]
+multiplicity 2
+1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+[Li]OC1OCC1
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S}
+5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S}
+6 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+O=CCCO[Li]
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,D} {3,S} {11,S}
+6 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+[Li]OC=C
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 C u0 p0 c0 {2,D} {6,S} {7,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+C=O
+1 O u0 p2 c0 {2,D}
+2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+[Li]N[CH2]
+multiplicity 2
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 C u1 p0 c0 {1,S} {5,S} {6,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+[Li]
+multiplicity 2
+1 Li u1 p0 c0
+
+N=C
+1 N u0 p1 c0 {2,D} {5,S}
+2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {1,S}
+
+[Li]O[CH]O
+multiplicity 2
+1 O u0 p2 c0 {3,S} {6,S}
+2 O u0 p2 c0 {3,S} {4,S}
+3 C u1 p0 c0 {1,S} {2,S} {5,S}
+4 Li u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {1,S}
+
+O=[CH]
+multiplicity 2
+1 O u0 p2 c0 {2,D}
+2 C u1 p0 c0 {1,D} {3,S}
+3 H u0 p0 c0 {2,S}
+
+[Li]O
+1 O u0 p2 c0 {2,S} {3,S}
+2 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+[Li]OC1OCCC1
+1 O u0 p2 c0 {5,S} {6,S}
+2 O u0 p2 c0 {5,S} {7,S}
+3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S}
+4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {2,S} {3,S} {12,S}
+6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+
+O=CCCCO[Li]
+1 O u0 p2 c0 {5,S} {7,S}
+2 O u0 p2 c0 {6,D}
+3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 C u0 p0 c0 {2,D} {4,S} {14,S}
+7 Li u0 p0 c0 {1,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+
+[Li]OC(=O)OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+C=C
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+[Li]OC(=O)O[Li]
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 O u0 p2 c0 {4,D}
+4 C u0 p0 c0 {1,S} {2,S} {3,D}
+5 Li u0 p0 c0 {1,S}
+6 Li u0 p0 c0 {2,S}
+
+N#CCC[CH2]
+multiplicity 2
+1 N u0 p1 c0 {5,T}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u1 p0 c0 {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,T} {3,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+
+[Li]N=C=C
+1 N u0 p1 c0 {3,D} {4,S}
+2 C u0 p0 c0 {3,D} {5,S} {6,S}
+3 C u0 p0 c0 {1,D} {2,D}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+O=COC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 C u1 p0 c0 {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,S} {2,D} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+[Li]OC=O
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,D}
+3 C u0 p0 c0 {1,S} {2,D} {5,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {3,S}
+
+O=CCC[O]
+multiplicity 2
+1 O u1 p2 c0 {4,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,D} {3,S} {10,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+
+N=CCN[CH2]
+multiplicity 2
+1 N u0 p1 c0 {3,S} {5,S} {8,S}
+2 N u0 p1 c0 {4,D} {12,S}
+3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S}
+4 C u0 p0 c0 {2,D} {3,S} {9,S}
+5 C u1 p0 c0 {1,S} {10,S} {11,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {1,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {2,S}
+
+[Li]NC=C
+1 N u0 p1 c0 {2,S} {4,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 C u0 p0 c0 {2,D} {7,S} {8,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+[Li]O[CH2]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u1 p0 c0 {1,S} {4,S} {5,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+[Li]OC
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+C[CH2]
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+COCC
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+[Li]NC
+1 N u0 p1 c0 {2,S} {3,S} {7,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {1,S}
+
+CNC
+1 N u0 p1 c0 {2,S} {3,S} {10,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {1,S}
+
+[Li]N(C)C
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+
+[H]
+multiplicity 2
+1 H u1 p0 c0
+
+CNCC
+1 N u0 p1 c0 {2,S} {4,S} {13,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+
+[Li]NCC
+1 N u0 p1 c0 {2,S} {4,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {1,S}
+
+[Li]N(C)CC
+1 N u0 p1 c0 {2,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+5 Li u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+
+O
+1 O u0 p2 c0 {2,S} {3,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+
+[Li]N
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 Li u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+N
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+CO
+1 O u0 p2 c0 {2,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+
+CN
+1 N u0 p1 c0 {2,S} {6,S} {7,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+
+CCO
+1 O u0 p2 c0 {2,S} {9,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+
+[Li]OCC
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+CCN
+1 N u0 p1 c0 {2,S} {9,S} {10,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {1,S}
+
+COC
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S}
+3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+
+[Li][H]
+1 Li u0 p0 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
+C
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+[Li]F
+1 F u0 p3 c0 {2,S}
+2 Li u0 p0 c0 {1,S}
+
+CF
+1 F u0 p3 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+[Li]Cl
+1 Cl u0 p3 c0 {2,S}
+2 Li u0 p0 c0 {1,S}
+
+CCl
+1 Cl u0 p3 c0 {2,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+
+OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {8,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u1 p0 c0 {2,S} {6,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {1,S}
+
+[Li]OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S}
+3 C u1 p0 c0 {2,S} {7,S} {8,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+
+O=C=O
+1 O u0 p2 c0 {3,D}
+2 O u0 p2 c0 {3,D}
+3 C u0 p0 c0 {1,D} {2,D}
+
+[Li]OCO
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,S} {7,S}
+3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {2,S}
+
+[Li]OCF
+1 F u0 p3 c0 {3,S}
+2 O u0 p2 c0 {3,S} {4,S}
+3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+4 Li u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+
+[Li]OCCl
+1 Cl u0 p3 c0 {3,S}
+2 O u0 p2 c0 {3,S} {4,S}
+3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S}
+4 Li u0 p0 c0 {2,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+
+O=S(=O)(C)CC[CH2]
+multiplicity 2
+1 S u0 p0 c0 {2,D} {3,D} {4,S} {6,S}
+2 O u0 p2 c0 {1,D}
+3 O u0 p2 c0 {1,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+7 C u1 p0 c0 {5,S} {15,S} {16,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {7,S}
+
+[Li]OS(=O)(=C)C
+1 S u0 p0 c0 {2,S} {3,D} {4,S} {5,D}
+2 O u0 p2 c0 {1,S} {6,S}
+3 O u0 p2 c0 {1,D}
+4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S}
+5 C u0 p0 c0 {1,D} {10,S} {11,S}
+6 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+O=CCC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {5,D}
+2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S}
+4 C u1 p0 c0 {3,S} {11,S} {12,S}
+5 C u0 p0 c0 {1,D} {2,S} {10,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+
+CCOC=C
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {5,D} {11,S}
+5 C u0 p0 c0 {4,D} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+CCOC(=O)OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {8,S}
+2 O u0 p2 c0 {5,S} {8,S}
+3 O u0 p2 c0 {8,D}
+4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S}
+6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+7 C u1 p0 c0 {5,S} {16,S} {17,S}
+8 C u0 p0 c0 {1,S} {2,S} {3,D}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {6,S}
+12 H u0 p0 c0 {6,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {7,S}
+
+[Li]OC(=O)OCC
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+CCOC(=O)OCC
+1 O u0 p2 c0 {4,S} {8,S}
+2 O u0 p2 c0 {5,S} {8,S}
+3 O u0 p2 c0 {8,D}
+4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S}
+6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S}
+7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S}
+8 C u0 p0 c0 {1,S} {2,S} {3,D}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {6,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {7,S}
+18 H u0 p0 c0 {7,S}
+
+[Li]O[Li]
+1 O u0 p2 c0 {2,S} {3,S}
+2 Li u0 p0 c0 {1,S}
+3 Li u0 p0 c0 {1,S}
+
+[Li]OCO[Li]
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {3,S} {5,S}
+3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+4 Li u0 p0 c0 {1,S}
+5 Li u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+[Li][O]
+multiplicity 2
+1 O u1 p2 c0 {2,S}
+2 Li u0 p0 c0 {1,S}
+
+[Li]OC(=O)[O]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u1 p2 c0 {4,S}
+3 O u0 p2 c0 {4,D}
+4 C u0 p0 c0 {1,S} {2,S} {3,D}
+5 Li u0 p0 c0 {1,S}
+
+O1CC1
+1 O u0 p2 c0 {2,S} {3,S}
+2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
+3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+[Li]NCCC[CH2]
+multiplicity 2
+1 N u0 p1 c0 {3,S} {6,S} {13,S}
+2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S}
+5 C u1 p0 c0 {4,S} {14,S} {15,S}
+6 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+
+N1CCCC1
+1 N u0 p1 c0 {4,S} {5,S} {14,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {1,S}
+
+O=C1OCCO1
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+
+[Li]OCCCCC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {6,S} {8,S}
+2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S}
+3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S}
+4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S}
+6 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S}
+7 C u1 p0 c0 {5,S} {19,S} {20,S}
+8 Li u0 p0 c0 {1,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {7,S}
+
+O1CCCCCC1
+1 O u0 p2 c0 {6,S} {7,S}
+2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S}
+3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S}
+4 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S}
+5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S}
+6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S}
+7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {5,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {6,S}
+18 H u0 p0 c0 {7,S}
+19 H u0 p0 c0 {7,S}
+
+[Li]OCCC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S}
+3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S}
+4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S}
+5 C u1 p0 c0 {3,S} {13,S} {14,S}
+6 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+
+O1CCCC1
+1 O u0 p2 c0 {4,S} {5,S}
+2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S}
+3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S}
+4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S}
+5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+[Li]CC
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+
+[Li]O[CH]OC
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,S} {5,S}
+3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+4 C u1 p0 c0 {1,S} {2,S} {9,S}
+5 Li u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+
+[Li]OC1OCCCC1
+1 O u0 p2 c0 {6,S} {7,S}
+2 O u0 p2 c0 {6,S} {8,S}
+3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S}
+4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S}
+5 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S}
+6 C u0 p0 c0 {1,S} {2,S} {4,S} {15,S}
+7 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S}
+8 Li u0 p0 c0 {2,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {7,S}
+17 H u0 p0 c0 {7,S}
+
+O=CCCCCO[Li]
+1 O u0 p2 c0 {6,S} {8,S}
+2 O u0 p2 c0 {7,D}
+3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S}
+4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S}
+6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S}
+7 C u0 p0 c0 {2,D} {5,S} {17,S}
+8 Li u0 p0 c0 {1,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {5,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {6,S}
+17 H u0 p0 c0 {7,S}
diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py b/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py
new file mode 100644
index 0000000000..3a6ec4b6d6
--- /dev/null
+++ b/input/kinetics/libraries/LithiumPrimaryKinetics/reactions.py
@@ -0,0 +1,2288 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "LithiumPrimaryKinetics"
+shortDesc = ""
+longDesc = """
+
+"""
+autoGenerated=False
+entry(
+ index = 0,
+ label = "[Li]O[C]1OCCO1 <=> [Li]OC(=O)OC[CH2]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(4.99833e+12,'s^-1'), n=0.39066, Ea=(59.4863,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),#, solute=SoluteData(S=2.140536907525525,B=1.0466026029403899,E=-0.4141994326786929,L=4.770587031445122,A=0.9093778018261982,comment='')),
+ longDesc =
+"""
+TS method summary for TS1 in [Li]O[C]1OCCO1 <=> [Li]OC(=O)C[CH2]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.66599400 -1.25279300 -0.21024000
+O 1.87162600 0.40165300 0.02198600
+C 0.66099800 0.17325400 0.00564100
+O 0.17336600 -1.03959300 -0.15189100
+C -1.50340400 -0.88699900 -0.11131600
+C -1.62120800 0.59452300 0.08946800
+O -0.23758600 1.13890400 0.14639900
+H -1.77653100 -1.52152900 0.72327600
+H -1.79803100 -1.27921400 -1.07730400
+H -2.10607800 1.11033700 -0.73832600
+H -2.08512500 0.87165400 1.03518700
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1477.9928602794778 J/mol
+""",
+)
+
+entry(
+ index = 1,
+ label = "[Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(4.57285e+17,'s^-1'), n=-0.785762, Ea=(69.0722,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),#, solute=SoluteData(S=3.0810004035910854,B=2.1395342731524263,E=1.574243739442836,L=12.72791320115644,A=0.4805246849919219,comment='')),
+ longDesc =
+"""
+TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li]OCCO[C]=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+O 2.59867100 -0.18728600 -1.35132100
+C 1.56185200 0.17450300 -0.90257500
+O 1.11484400 0.02288600 0.33185500
+C -0.23857200 0.51166800 0.61927300
+C -1.32472800 -0.56246600 0.36870000
+O -2.30958000 -0.11570300 -0.47987400
+Li -3.43222200 0.30055100 -1.54626500
+H -0.43948800 1.37473300 -0.01534500
+H -0.17835100 0.82215200 1.66217400
+H -1.74337700 -0.86314000 1.34516400
+H -0.80689900 -1.45309200 -0.02768100
+
+1D rotors:
+pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 38.37 kJ/mol
+pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.02 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Could not read energies
+pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.22 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1716.0525411150861 J/mol
+""",
+)
+
+entry(
+ index = 2,
+ label = "[Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.52475e+12,'s^-1'), n=0.485524, Ea=(74.6365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.3491379528127108,B=1.0160698056746285,E=0.42818292849726036,L=5.830949166037544,A=0.6662179817376498,comment='')),
+ longDesc =
+"""
+TS method summary for TS4 in [Li]O[C](OC)OC <=> [Li]OC(=O)OC + [CH3]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 10.13692100 -1.88318400 0.21618100
+O 9.95271500 -3.47597800 -0.82363000
+C 9.43494700 -4.12309200 0.09748900
+O 9.05523800 -5.39251300 -0.02478300
+C 9.27694900 -6.00741100 -1.31448600
+O 9.23224500 -3.57328800 1.26418200
+C 8.49351700 -4.51650300 2.55819400
+H 8.90589100 -7.02407800 -1.20932600
+H 10.33979200 -6.00627900 -1.55471100
+H 8.72542600 -5.47212400 -2.08690700
+H 8.49157700 -3.75633300 3.32703400
+H 9.18504600 -5.33492000 2.70390000
+H 7.52622300 -4.78602300 2.15700800
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for TS4 exists which is 2.60 kJ/mol lower.Another conformer for TS4 exists which is 2.60 kJ/mol lower. But unable to propose troubleshooting methods.
+* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 7], invalidation reason: Two consecutive points are inconsistent by more than 17.59 kJ/molTwo consecutive points are inconsistent by more than 19.39 kJ/molTwo consecutive points are inconsistent by more than 23.48 kJ/mol
+pivots: [4, 5], dihedral: [3, 4, 5, 8], rotor symmetry: 2, max scan energy: 2.98 kJ/mol
+pivots: [6, 7], dihedral: [3, 6, 7, 11], rotor symmetry: 3, max scan energy: 2.25 kJ/mol
+Troubleshot with the following constraints and 2 degrees resolution:
+D 1 2 3 4 F
+D 2 3 4 5 F
+D 2 3 6 7 F
+D 3 4 5 8 F
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1650.2595639812773 J/mol
+""",
+)
+
+entry(
+ index = 3,
+ label = "[Li]OC1OCC1 <=> O=CCCO[Li]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(6.22949e+12,'s^-1'), n=0.0425752, Ea=(-0.0643594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6463081864477556,B=1.3642592064572354,E=2.83101426768693,L=6.499926586799369,A=1.3639449338060428,comment='')),
+ longDesc =
+"""
+TS method summary for TS7 in [Li]OC1OCC1 <=> O=CCCO[Li]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -1.13093225 -1.47782476 -0.52938465
+O -1.71415457 0.21718059 -0.13786126
+C -0.60832813 0.42268843 0.42486000
+O 0.44495341 -1.09247544 0.19796183
+C 1.46777571 -0.14965544 -0.03324304
+C 0.58784040 1.07473776 -0.26303306
+H -0.57618074 0.46549170 1.52547654
+H 2.11736192 -0.42023494 -0.87312379
+H 2.10541851 -0.03741197 0.85335523
+H 0.35290002 1.23671989 -1.31600879
+H 0.90847788 2.01537435 0.18857794
+
+1D rotors:
+* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.39 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 383.9871972817142 J/mol
+""",
+)
+
+entry(
+ index = 4,
+ label = "O=CCCO[Li] <=> [Li]OC=C + C=O",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.46545e+14,'s^-1'), n=0.20628, Ea=(62.2385,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7509029646949823,B=2.006218503247397,E=1.143393868363932,L=8.571412669855551,A=0.5404851704510933,comment='')),
+ longDesc =
+"""
+TS method summary for TS10 in O=CCCO[Li] <=> [Li]OC=C + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.67050684 -1.60390085 -0.36093039
+O -0.92604375 -1.15828311 -0.03727727
+C -1.60083705 -0.10816047 0.33621254
+O 2.05006768 -0.34074837 0.03435938
+C 1.84701267 0.85995531 0.09314486
+C -1.65781511 1.09798726 -0.28717014
+H -2.17928322 -0.21866717 1.26598488
+H 0.96975439 1.32395018 -0.38007248
+H 2.53532757 1.50855856 0.65878630
+H -1.19345872 1.25604363 -1.25688972
+H -2.27676986 1.89077262 0.11390132
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 6.68 kJ/mol
+* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1179.836010787957 J/mol
+""",
+)
+
+entry(
+ index = 5,
+ label = "[Li]N[CH2] <=> [Li] + N=C",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(5.3493e+15,'s^-1'), n=-0.259789, Ea=(57.8699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.65419313965326,B=1.2542197583042969,E=-0.21990942778263972,L=-9.14111680402368,A=3.645314481406821,comment='')),
+ longDesc =
+"""
+TS method summary for TS5 in [Li]N[CH2] <=> [Li] + N=C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 6.05139304 -0.13209844 0.04731853
+N -0.59090151 0.44974234 -0.13918199
+C -1.50102245 -0.40751439 0.06649375
+H -0.84130096 1.35681132 0.26234830
+H -2.43737623 -0.21216607 0.60231309
+H -1.36253440 -1.42264825 -0.30947313
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 9225.750515830967 J/mol
+""",
+)
+
+entry(
+ index = 6,
+ label = "[Li]O[CH]O <=> O=[CH] + [Li]O",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(8.59528e+12,'s^-1'), n=0.518458, Ea=(46.6821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7137053723954238,B=2.3116450623393274,E=-0.028001584137479975,L=6.399784910596449,A=1.0368467911904864,comment='')),
+ longDesc =
+"""
+TS method summary for TS3 in [Li]O[CH]O <=> O=[CH] + [Li]O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.87424500 0.73974100 0.09129300
+O 1.75669700 -0.86642000 0.56373200
+C 2.58297500 -1.53104300 1.11098800
+O 4.34504900 0.32811600 0.72907500
+H 3.18306800 -1.22575300 1.99446700
+H 5.29067900 0.34100400 0.85554700
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1999.2439277651972 J/mol
+""",
+)
+
+entry(
+ index = 7,
+ label = "[Li]OC1OCCC1 <=> O=CCCCO[Li]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(3.92231e+16,'s^-1'), n=-0.357468, Ea=(90.256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.8258378208381454,B=2.5221250810295626,E=1.614714374506913,L=12.761980701907916,A=0.608203513102231,comment='')),
+ longDesc =
+"""
+TS method summary for TS5 in [Li]OC1OCCC1 <=> O=CCCCO[Li]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.22951500 -8.28055600 1.65539800
+O 0.68519100 -2.60872700 -1.25971800
+C 1.79766000 -3.06680400 -1.37724100
+O 3.01142700 -7.05534000 0.98825700
+C 3.68295800 -5.99093900 0.43042200
+C 2.84010400 -5.23936600 -0.64613300
+C 2.57331200 -3.76228300 -0.29332800
+H 2.31835000 -3.00937400 -2.36068900
+H 4.62637300 -6.32192200 -0.04005100
+H 3.97620800 -5.26015300 1.20678500
+H 1.88728800 -5.76856000 -0.73282900
+H 3.32837000 -5.29792800 -1.62623300
+H 3.53476000 -3.24110100 -0.18547300
+H 2.02723700 -3.67881900 0.64973300
+
+1D rotors:
+pivots: [3, 7], dihedral: [2, 3, 7, 6], rotor symmetry: 1, max scan energy: 7.20 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: Could not read energies
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+pivots: [6, 7], dihedral: [5, 6, 7, 3], rotor symmetry: 1, max scan energy: 25.95 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1791.841785505636 J/mol
+""",
+)
+
+entry(
+ index = 8,
+ label = "[Li]OC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)O[Li]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.82969e+15,'m^3/(mol*s)'), n=-2.51461, Ea=(7.6717,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.36722, dn = +|- 0.167182, dEa = +|- 0.694638 kJ/mol"""),
+ longDesc =
+"""
+Computed using CVTST.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+# entry(
+# index = 9,
+# label = "N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C",
+# degeneracy = 1.0,
+# kinetics = Arrhenius(A=(162517,'cm^3/(mol*s)'), n=2.55635, Ea=(59.4607,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+# longDesc =
+# """
+# TS method summary for TS4 in N#CCC[CH2] + [Li] <=> C=C + [Li]N=C=C:
+
+# The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+# TS external symmetry: 1, TS optical isomers: 1
+
+# Optimized TS geometry:
+# Li 2.20866700 -3.26362100 0.69535500
+# N 2.76324600 -1.36738800 0.52284100
+# C 3.08763300 -0.25769800 0.42194700
+# C 3.55202200 1.05372200 0.27042400
+# C 5.61636500 0.76198000 -0.55956300
+# C 6.13960300 2.01125800 -0.73612200
+# H 5.99188800 2.56160300 -1.65835400
+# H 6.67588100 2.51773700 0.05829500
+# H 3.80464300 1.58961900 1.17622700
+# H 3.12229100 1.63338000 -0.53630400
+# H 5.22760700 0.20947200 -1.40717800
+# H 5.90695700 0.16590300 0.29781600
+
+
+# No rotors considered for this TS.
+# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+# """,
+# )
+
+# entry(
+# index = 10,
+# label = "O=COC[CH2] + [Li] <=> C=C + [Li]OC=O",
+# degeneracy = 1.0,
+# kinetics = Arrhenius(A=(419384,'cm^3/(mol*s)'), n=2.21898, Ea=(48.2832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.0247091484586592,B=2.5777645372278832,E=0.3431344611927818,L=9.346538089381045,A=0.8860009592023523,comment='')),
+# longDesc =
+# """
+# TS method summary for TS5 in O=COC[CH2] + [Li] <=> C=C + [Li]OC=O:
+
+# The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+# TS external symmetry: 1, TS optical isomers: 2
+
+# Optimized TS geometry:
+# Li 1.47146600 0.74106900 0.34679500
+# O 1.74203700 -0.90158000 -0.33076200
+# C 3.01837200 -0.90979200 0.01521300
+# O 3.16343900 0.14671400 0.94399000
+# C 5.05439400 1.01094500 0.89916500
+# C 5.82789100 0.09990700 1.55097100
+# H 6.29799000 -0.71908900 1.01934900
+# H 5.93637200 0.12012200 2.62899600
+# H 3.47455200 -1.85913300 0.33255600
+# H 5.03391400 1.04006800 -0.18277800
+# H 4.67644000 1.88053200 1.42227500
+
+# 1D rotors:
+# * Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+# * Invalidated! pivots: [5, 6], dihedral: [10, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+# fit to dGsolv298 for library solvents:
+# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+# MAE error: 2119.3556871894884 J/mol
+# """,
+# )
+
+# entry(
+# index = 11,
+# label = "O=CCC[O] + [Li] <=> C=O + [Li]OC=C",
+# degeneracy = 1.0,
+# kinetics = Arrhenius(A=(1.74272e+07,'cm^3/(mol*s)'), n=2.05933, Ea=(-27.3358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.2490249849978214,B=2.6960753668589854,E=2.1706425235190108,L=14.985510873166351,A=0.7334126588566799,comment='')),
+# longDesc =
+# """
+# TS method summary for TS6 in O=CCC[O] + [Li] <=> O=C + [Li]OC=C:
+
+# The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+# TS external symmetry: 1, TS optical isomers: 2
+
+# Optimized TS geometry:
+# Li -0.12483600 1.05743400 -1.25410700
+# O 1.46505300 0.73245600 -1.16275100
+# C 2.74034000 0.37502600 -1.09913800
+# C 3.04331700 -0.78995100 -0.24359400
+# C 5.23224300 -1.20192000 -0.57446500
+# O 5.53528300 -2.13497400 0.16495700
+# H 3.49482900 1.15012100 -1.25222600
+# H 3.09995100 -0.67302800 0.84369900
+# H 2.69585800 -1.77304600 -0.55668300
+# H 5.44674400 -0.15439900 -0.29353200
+# H 4.98321600 -1.36209900 -1.63871500
+
+# 1D rotors:
+# pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 0.15 kJ/mol (set as a FreeRotor)
+# * Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+# fit to dGsolv298 for library solvents:
+# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+# MAE error: 1868.0308622468697 J/mol
+# """,
+# )
+
+# entry(
+# index = 12,
+# label = "N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C",
+# degeneracy = 1.0,
+# kinetics = Arrhenius(A=(2.45437e+09,'cm^3/(mol*s)'), n=0.869935, Ea=(-36.817,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+# longDesc =
+# """
+# TS method summary for TS9 in N=CCN[CH2] + [Li] <=> N=C + [Li]NC=C:
+
+# The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+# TS external symmetry: 1, TS optical isomers: 2
+
+# Optimized TS geometry:
+# Li 1.43792400 2.18346800 3.13495900
+# N 1.34945800 2.03367400 1.29552300
+# C 1.99493600 1.25306300 0.41510400
+# C 2.96296800 0.23412800 0.92093300
+# N 4.27184500 0.83660900 1.22913800
+# C 5.23741200 0.10972200 1.89794800
+# H 5.27720600 -0.95423700 1.69896300
+# H 6.15316900 0.62651600 2.15482900
+# H 0.80698400 2.74089000 0.80369300
+# H 1.97804700 1.46965400 -0.65057600
+# H 3.11843300 -0.55503700 0.17739200
+# H 2.55868300 -0.25464600 1.82436900
+# H 4.22048000 1.82091600 1.45401500
+
+# 1D rotors:
+# * Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+# * Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Could not read energies
+# * Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+# * Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+# """,
+# )
+
+entry(
+ index = 13,
+ label = "[Li]O[CH2] <=> [Li] + C=O",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(5.12946e+16,'s^-1'), n=-0.125312, Ea=(91.4067,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.4735938637413528,B=2.67486764340657,E=-5.09678040094995,L=-4.876934525239067,A=3.9944267641274602,comment='')),
+ longDesc =
+"""
+TS method summary for TS2 in [Li]O[CH2] <=> [Li] + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 5.94953985 -0.41297703 -0.17000001
+O -1.44709358 -0.51595384 -0.58748736
+C -0.51807902 -0.11636709 0.05072105
+H -0.34294039 0.96399341 0.21662004
+H 0.21655881 -0.80519630 0.51008017
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 9134.820807836515 J/mol
+""",
+)
+
+entry(
+ index = 14,
+ label = "[Li]OC + C[CH2] <=> [Li] + COCC",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(0.00266112,'cm^3/(mol*s)'), n=4.54216, Ea=(65.2952,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS2 in [Li]OC + C[CH2] <=> [Li] + COCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.95543900 -2.06606100 0.49168200
+C -1.75006400 0.40919300 0.35197900
+C -0.92556700 -0.39675200 -0.59963000
+O 0.88790900 -0.39946500 0.11588300
+C 1.47810800 0.86505900 -0.03509700
+H -1.29395600 1.37884800 0.56898500
+H -1.90037200 -0.11068200 1.30024000
+H -2.74501400 0.61653300 -0.07202800
+H -1.15395000 -1.45760200 -0.67306700
+H -0.66073800 0.05265400 -1.54957700
+H 1.04427800 1.60592100 0.65130900
+H 1.36341600 1.24189300 -1.06273700
+H 2.55152500 0.80698400 0.17628500
+
+1D rotors:
+pivots: [2, 3], dihedral: [6, 2, 3, 9], rotor symmetry: 3, max scan energy: 4.07 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 11], invalidation reason: Two consecutive points are inconsistent by more than 0.60 kJ/molTwo consecutive points are inconsistent by more than 0.75 kJ/molTwo consecutive points are inconsistent by more than 0.80 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 15,
+ label = "[Li]NC + [CH3] <=> [Li] + CNC",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(514.959,'cm^3/(mol*s)'), n=2.75171, Ea=(19.1236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=5.9720845035693655,B=-11.11835148496454,E=1.2672065293713617,L=34.51723438776737,A=-10.461680798130194,comment='')),
+ longDesc =
+"""
+TS method summary for TS4 in [Li]NC + [CH3] <=> [Li] + CNC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.55807100 1.25431300 2.17607900
+C 0.45911900 -0.67732400 0.78010500
+N 2.03979300 0.43783800 1.54272500
+C 2.89461700 0.71861100 0.39194100
+H 1.12159700 -1.42531300 0.36122300
+H -0.04238100 -0.07878800 0.02372200
+H -0.21042200 -1.07927100 1.53776200
+H 2.46067500 -0.31310800 2.08791500
+H 3.84954800 1.15732300 0.70479900
+H 2.40476300 1.44613800 -0.26337200
+H 3.12222700 -0.17403500 -0.20975200
+
+1D rotors:
+pivots: [3, 4], dihedral: [1, 3, 4, 9], rotor symmetry: 3, max scan energy: 8.43 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 8.029132914089132e-10 J/mol
+""",
+)
+
+entry(
+ index = 16,
+ label = "[Li]N(C)C + [H] <=> [Li] + CNC",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(8.98085e+08,'cm^3/(mol*s)'), n=1.22191, Ea=(-78.8037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.996332219215656,B=1.029302623121347,E=1.007550487792502,L=7.3685642232941575,A=0.4814345945968402,comment='')),
+ longDesc =
+"""
+TS method summary for TS5 in [Li]N(C)C + [H] <=> [Li] + CNC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li -0.01255156 -2.15540609 0.17281461
+C -1.18904595 0.48655227 -0.00173058
+N -0.00119847 -0.32330655 0.13512720
+C 1.19572522 0.47240045 -0.00552380
+H -1.29496161 1.17270913 0.84939970
+H -2.08251863 -0.14341129 -0.03173585
+H -1.18193779 1.09526007 -0.91713761
+H -0.00888523 -1.23541538 -1.24714949
+H 2.08165534 -0.16803921 -0.03714132
+H 1.31181522 1.15820060 0.84456073
+H 1.19338693 1.08020408 -0.92156070
+
+1D rotors:
+* Invalidated! pivots: [1, 3], dihedral: [6, 1, 3, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1057.5062115419946 J/mol
+""",
+)
+
+entry(
+ index = 17,
+ label = "[Li]NC + C[CH2] <=> [Li] + CNCC",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(57.4636,'cm^3/(mol*s)'), n=2.93295, Ea=(29.2672,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9175438008860265,B=1.1395826064596657,E=0.4944811262263229,L=5.415263196320309,A=0.6943364764189893,comment='')),
+ longDesc =
+"""
+TS method summary for TS6 in [Li]NC + C[CH2] <=> [Li] + CNCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.86285000 -3.43375100 2.79902300
+C 0.98777800 -2.65086100 -0.09382000
+N 0.71786100 -3.57279300 1.00412300
+C 2.58209000 -4.54615500 1.38240100
+C 2.51791600 -5.74331000 0.47224200
+H 1.57842000 -1.80331500 0.26902300
+H 0.06101000 -2.23833800 -0.51244300
+H 1.54339700 -3.11115800 -0.92583100
+H 0.23428600 -4.38822600 0.63186500
+H 2.73940400 -4.78839100 2.43474500
+H 3.21675900 -3.72761600 1.05622300
+H 2.23662900 -5.46469700 -0.54831800
+H 1.79544000 -6.48501400 0.82582800
+H 3.48948500 -6.25526200 0.40261200
+
+1D rotors:
+pivots: [2, 3], dihedral: [6, 2, 3, 1], rotor symmetry: 3, max scan energy: 7.27 kJ/mol
+pivots: [4, 5], dihedral: [10, 4, 5, 12], rotor symmetry: 1, max scan energy: 4.84 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1827.7398650288437 J/mol
+""",
+)
+
+entry(
+ index = 18,
+ label = "[Li]NCC + [CH3] <=> [Li] + CNCC",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(563.399,'cm^3/(mol*s)'), n=2.71918, Ea=(25.4344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.877486735996646,B=0.6916407047808263,E=0.748415650862252,L=5.385263016210897,A=0.5210754074032086,comment='')),
+ longDesc =
+"""
+TS method summary for TS7 in [Li]NCC + [CH3] <=> [Li] + CNCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.05606100 -3.45546000 2.01224800
+C 1.02585900 -2.12623900 0.34507400
+N 1.00888800 -4.16659200 0.73566500
+C 2.41249300 -4.57313800 0.74711200
+C 2.59339300 -6.09431100 0.80785700
+H 1.60805900 -1.64413200 1.12608300
+H 0.03900700 -1.69160400 0.19949800
+H 1.57322900 -2.25185000 -0.58111600
+H 0.59390100 -4.45373900 -0.15068400
+H 2.88943300 -4.12236900 1.62589400
+H 2.95316600 -4.18843300 -0.13225800
+H 2.14825000 -6.57778000 -0.06703100
+H 2.11573400 -6.50891300 1.69885700
+H 3.65797100 -6.35433100 0.83047600
+
+1D rotors:
+pivots: [3, 4], dihedral: [1, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.37 kJ/mol
+pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 3, max scan energy: 13.57 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1425.8896370647562 J/mol
+""",
+)
+
+entry(
+ index = 19,
+ label = "[Li]N(C)CC + [H] <=> [Li] + CNCC",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.33693e+09,'cm^3/(mol*s)'), n=1.12822, Ea=(-71.4349,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.1131935806214712,B=1.1556454917670655,E=1.2169728270193971,L=7.839572648134702,A=0.31656236651087616,comment='')),
+ longDesc =
+"""
+TS method summary for TS8 in [Li]N(C)CC + [H] <=> [Li] + CNCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.33837900 -4.64647900 1.22723600
+C 1.24491900 -2.34667300 0.49201700
+N 1.21107200 -3.75746400 0.84374800
+C 2.49783000 -4.39820300 0.61837300
+C 2.47997100 -5.87080600 1.02075500
+H 1.87369600 -1.78539800 1.19871100
+H 0.23758500 -1.91968100 0.53084900
+H 1.64161700 -2.16740400 -0.51925300
+H 0.20877800 -4.39361800 -0.34456500
+H 3.26953700 -3.86937200 1.20156400
+H 2.80323700 -4.30928200 -0.43751400
+H 1.74538600 -6.42456000 0.42730500
+H 2.23250200 -5.98351400 2.08218500
+H 3.45557400 -6.33643600 0.85626200
+
+1D rotors:
+* Invalidated! pivots: [1, 3], dihedral: [7, 1, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies
+pivots: [2, 4], dihedral: [10, 2, 4, 3], rotor symmetry: 1, max scan energy: 26.26 kJ/mol
+* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 2], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molCould not read energies
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1071.2824706634553 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 20,
+ label = "[Li]O + [H] <=> [Li] + O",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.03649e+11,'cm^3/(mol*s)'), n=0.812216, Ea=(-21.6525,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6576610150461983,B=2.4435784684265482,E=0.404796645816695,L=7.698368077501874,A=0.9750486732350473,comment='')),
+ longDesc =
+"""
+TS method summary for TS9 in [Li]O + [H] <=> [Li] + O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.28826489 0.18010119 0.00207350
+O -0.36733064 0.11184220 0.00745957
+H 0.39396705 -1.32898954 -0.00633395
+H -1.27901258 -0.17912694 0.00905353
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2114.547977695349 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 21,
+ label = "[Li]N + [H] <=> [Li] + N",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(4.12322e+09,'cm^3/(mol*s)'), n=1.12657, Ea=(-57.4909,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9471505265788214,B=1.7274624400621788,E=0.6115119617819315,L=6.871072605917964,A=0.6704069036466952,comment='')),
+ longDesc =
+"""
+TS method summary for TS10 in [Li]N + [H] <=> [Li] + N:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.91584700 2.00773900 -1.02886800
+N 1.72410800 0.79367700 0.30433400
+H 3.35327200 1.38343900 -0.34462600
+H 1.91932800 0.99397300 1.28417000
+H 1.91839100 -0.20073000 0.19609500
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1435.1628987975923 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 22,
+ label = "[Li]OC + [H] <=> [Li] + CO",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.47113e+11,'cm^3/(mol*s)'), n=0.774968, Ea=(-24.6724,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.4067121409688057,B=1.4628968939845368,E=0.9656443938025181,L=7.661570379273675,A=0.443175955652443,comment='')),
+ longDesc =
+"""
+TS method summary for TS11 in [Li]OC + [H] <=> [Li] + CO:
+Methods that successfully generated a TS guess:
+user guess 0,user guess 0,
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.05286763 0.11494012 -0.00863872
+O 0.38320517 0.12959365 -0.00264163
+C -1.00062168 -0.00723588 -0.00489942
+H 0.96172040 -1.23025812 0.00873654
+H -1.46633645 0.98431418 -0.00871499
+H -1.35936775 -0.54162168 0.88336582
+H -1.35623697 -0.54719021 -0.89107706
+
+1D rotors:
+pivots: [2, 3], dihedral: [1, 2, 3, 5], rotor symmetry: 1, max scan energy: 0.65 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1321.823066484516 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 23,
+ label = "[Li]O + [CH3] <=> [Li] + CO",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.07712e+06,'cm^3/(mol*s)'), n=2.28023, Ea=(85.5904,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.4173362998736376,B=2.357499252462657,E=0.5167298959343533,L=7.9017680525604375,A=1.0064038665607862,comment='')),
+ longDesc =
+"""
+TS method summary for TS12 in [Li]O + [CH3] <=> [Li] + CO:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li -0.28748200 -0.18010600 1.00319500
+O 0.86993900 0.39784300 -0.11608000
+C 2.59811800 -0.51057100 -0.06290500
+H 0.96229700 1.06152900 -0.80658800
+H 3.25030100 0.31559600 0.18187100
+H 2.64875300 -0.90201200 -1.06889700
+H 2.43978600 -1.23892300 0.72228500
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2046.4105178239631 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 24,
+ label = "[Li]NC + [H] <=> [Li] + CN",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.62458e+07,'cm^3/(mol*s)'), n=1.49444, Ea=(-71.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-5.4761368991675985,B=-6.829449919467144,E=14.43663245128814,L=28.957970295010895,A=0.4259943743771139,comment='')),
+ longDesc =
+"""
+TS method summary for TS13 in [Li]NC + [H] <=> [Li] + CN:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.97896700 2.55914500 -0.24504500
+N 1.69265600 1.43053300 0.36161000
+C 1.63546400 -0.02844300 0.34543400
+H 3.12243000 1.84764100 1.28691400
+H 1.03626400 1.77345000 1.06081000
+H 2.44491900 -0.42885900 -0.27310200
+H 0.69075100 -0.38108300 -0.09139200
+H 1.72952400 -0.48126300 1.34115700
+
+1D rotors:
+* Invalidated! pivots: [1, 2], dihedral: [5, 1, 2, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 4708.787281816518 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 25,
+ label = "[Li]O + C[CH2] <=> [Li] + CCO",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(26.5507,'cm^3/(mol*s)'), n=3.72095, Ea=(84.1068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9913576154323054,B=3.1755887609180435,E=-0.2623364392566645,L=7.244831699370673,A=0.5572363451823703,comment='')),
+ longDesc =
+"""
+TS method summary for TS15 in [Li]O + C[CH2] <=> [Li] + CCO:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -2.57304700 0.27516400 -0.65750400
+C 1.54543100 -0.31294900 -0.20991200
+C 0.50691500 0.68250500 0.19066600
+O -1.20609000 -0.34489700 0.18644900
+H 1.31703400 -0.75838900 -1.18091300
+H 2.53974800 0.15487200 -0.28938100
+H 1.63329600 -1.12303200 0.51949300
+H 0.22894600 1.43785900 -0.53575000
+H 0.48492400 1.02184600 1.21876200
+H -1.09958300 -1.00876300 0.87538500
+
+1D rotors:
+pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 5.59 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1614.986893512281 J/mol
+""",
+)
+
+entry(
+ index = 26,
+ label = "[Li]OCC + [H] <=> [Li] + CCO",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(6.77483e+09,'cm^3/(mol*s)'), n=1.18598, Ea=(-23.16,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-8.623486006056842,B=14.917486429580572,E=-5.719694357458241,L=40.120001635540106,A=-6.502228345652631,comment='')),
+ longDesc =
+"""
+TS method summary for TS16 in [Li]OCC + [H] <=> [Li] + CCO:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.49143616 0.55729277 -0.12525674
+C -1.41113872 0.44040349 -0.02571704
+C -0.33003762 -0.62547457 0.03698411
+O 0.94967788 -0.09370527 -0.11768223
+H -1.37208971 0.96882848 -0.98064514
+H -2.40427692 -0.00332329 0.08351568
+H -1.26743662 1.17043881 0.77319839
+H -0.49296294 -1.36694873 -0.75554854
+H -0.39930548 -1.16567232 0.99075815
+H 1.34235779 0.48281906 1.16520496
+
+1D rotors:
+pivots: [2, 3], dihedral: [5, 2, 3, 4], rotor symmetry: 3, max scan energy: 13.87 kJ/mol
+pivots: [3, 4], dihedral: [2, 3, 4, 1], rotor symmetry: 1, max scan energy: 0.52 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1.736364652060729e-05 J/mol
+""",
+)
+
+entry(
+ index = 27,
+ label = "[Li]N + C[CH2] <=> [Li] + CCN",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(0.337329,'cm^3/(mol*s)'), n=3.54967, Ea=(34.4127,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.6195332200790409,B=2.120893670736446,E=10.142480436000628,L=-0.8781474558081529,A=3.410407959634951,comment='')),
+ longDesc =
+"""
+TS method summary for TS17 in [Li]N + C[CH2] <=> [Li] + CCN:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.24111023 0.88861561 0.00000000
+C -1.53683978 -0.23464256 0.00000000
+C -0.36949484 0.70943914 0.00000000
+N 1.25313058 -0.61428298 0.00000000
+H -1.53341411 -0.88051875 -0.88086808
+H -2.49375547 0.30282603 0.00000000
+H -1.53341411 -0.88051875 0.88086808
+H -0.26776509 1.30799358 -0.90233509
+H -0.26776509 1.30799358 0.90233509
+H 1.01858967 -1.18352112 -0.80784057
+H 1.01858967 -1.18352112 0.80784057
+
+1D rotors:
+pivots: [2, 3], dihedral: [5, 2, 3, 8], rotor symmetry: 3, max scan energy: 4.88 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2191.6345368658176 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 28,
+ label = "[Li]OC + [CH3] <=> [Li] + COC",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(3026.56,'cm^3/(mol*s)'), n=2.80221, Ea=(80.834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.223920620501668,B=0.8264175269682525,E=0.40415741933873844,L=5.605210034978575,A=0.4397271958947774,comment='')),
+ longDesc =
+"""
+TS method summary for TS1 in [Li]OC + [CH3] <=> [Li] + COC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 6.51706400 -1.13632600 -3.21539400
+C 4.02423400 -1.41606000 -2.34418400
+O 5.56418700 -0.34050500 -2.05108800
+C 5.26882800 0.60085300 -1.05050100
+H 3.90830800 -1.82877700 -1.35110600
+H 4.26586000 -2.13817000 -3.11854700
+H 3.32573800 -0.64407500 -2.63764800
+H 4.99996100 0.11042200 -0.10400400
+H 4.43692100 1.25540800 -1.34741500
+H 6.14543300 1.23014000 -0.86797000
+
+1D rotors:
+* Invalidated! pivots: [3, 4], dihedral: [1, 3, 4, 8], invalidation reason: Two consecutive points are inconsistent by more than 1.40 kJ/molTwo consecutive points are inconsistent by more than 1.52 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1526.5386694571223 J/mol
+""",
+)
+
+entry(
+ index = 29,
+ label = "[Li]OCC + [CH3] <=> [Li] + COCC",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.09569,'cm^3/(mol*s)'), n=3.2546, Ea=(82.2788,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.091886494292463,B=0.5254418313743373,E=1.2963729646265112,L=5.721969023897385,A=0.6575614317431779,comment='')),
+ longDesc =
+"""
+TS method summary for TS3 in [Li]OCC + [CH3] <=> [Li] + COCC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li -2.74010800 -4.87944000 -2.74685100
+C -2.29023200 -1.71339600 -1.09005000
+C -3.11923600 -1.87939400 -2.35977600
+O -3.12657200 -3.21901700 -2.79202100
+C -4.17095700 -3.35427200 -4.36839000
+H -1.25332700 -2.01355600 -1.26099300
+H -2.69616100 -2.32265000 -0.27855700
+H -2.29596500 -0.66546600 -0.76876900
+H -4.14967400 -1.54173400 -2.17015500
+H -2.70920200 -1.23314600 -3.15098300
+H -3.61682000 -2.67724300 -5.00431900
+H -5.11687000 -2.99859300 -3.98292400
+H -4.16500100 -4.39266700 -4.68634200
+
+1D rotors:
+pivots: [2, 3], dihedral: [6, 2, 3, 4], rotor symmetry: 3, max scan energy: 15.23 kJ/mol
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.75 kJ/molTwo consecutive points are inconsistent by more than 6.64 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1616.2708289398845 J/mol
+""",
+)
+
+entry(
+ index = 30,
+ label = "[Li]N + [CH3] <=> [Li] + CN",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(5347.09,'cm^3/(mol*s)'), n=2.59727, Ea=(34.8806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.8306578175990244,B=1.956506108230911,E=0.011774617070094268,L=6.100850860272114,A=1.0441801517777485,comment='')),
+ longDesc =
+"""
+TS method summary for TS14 in [Li]N + [CH3] <=> [Li] + CN:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.40811800 2.01328500 -0.85438200
+N 2.11561000 1.83611700 0.90968800
+C 1.73450000 -0.09747600 0.20605700
+H 2.80524200 1.62458700 1.63010700
+H 1.24512600 2.01206100 1.41033200
+H 2.64014000 -0.51618000 -0.22479700
+H 0.88533500 -0.08035300 -0.47199800
+H 1.49690500 -0.50092000 1.18138200
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 3733.7594052313543 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 31,
+ label = "[Li]NCC + [H] <=> [Li] + CCN",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.89074e+07,'cm^3/(mol*s)'), n=1.63253, Ea=(-67.2986,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.9852422925798727,B=1.2991389460904967,E=1.413033851489418,L=7.445245509701895,A=0.5371087291175491,comment='')),
+ longDesc =
+"""
+TS method summary for TS18 in [Li]NCC + [H] <=> [Li] + CCN:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 4.96386900 0.59677000 -2.24670800
+C 1.28798200 -0.93517900 -1.41482700
+C 2.04070800 0.34605900 -1.78351100
+N 3.41953300 0.41063200 -1.30736000
+H 1.79730100 -1.80886900 -1.82862700
+H 0.26120100 -0.91416400 -1.79495900
+H 1.23888400 -1.05694700 -0.32722800
+H 2.04864400 0.45971700 -2.87498700
+H 1.48295900 1.21378300 -1.39663000
+H 4.25148700 -0.92956300 -2.05992500
+H 3.45414500 0.04969200 -0.35434500
+
+1D rotors:
+pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 14.10 kJ/mol
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1260.011897897355 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 32,
+ label = "[CH3] + [Li][H] <=> [Li] + C",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(79732.1,'cm^3/(mol*s)'), n=2.61156, Ea=(12.1363,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=3.39470212956669,B=1.6022203760198037,E=1.4946262264125265,L=10.49010693814182,A=0.4943151788298517,comment='')),
+ longDesc =
+"""
+TS method summary for TS1 in [CH3] + [Li][H] <=> [Li] + C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 3, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 2.70871273 -0.01490895 0.00158396
+C -0.96949251 0.00074660 0.00030355
+H 1.04579798 -0.00431498 -0.00287904
+H -1.12331191 -0.67940335 -0.82540465
+H -1.11719084 1.05691017 -0.17519024
+H -1.11679945 -0.37438412 1.00313346
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1724.5822620152626 J/mol
+""",
+)
+
+entry(
+ index = 33,
+ label = "[CH3] + [Li]F <=> [Li] + CF",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(4.14134e+06,'cm^3/(mol*s)'), n=2.18948, Ea=(140.779,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8681935378213759,B=2.373498032935028,E=0.32859248603303737,L=5.004153890392606,A=0.8849787213003473,comment='')),
+ longDesc =
+"""
+TS method summary for TS2 in [CH3] + [Li]F <=> [Li] + CF:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 4.49673700 -1.13011800 1.39763100
+C 1.75580400 0.00037500 0.06602800
+F 3.42440700 -0.39159000 0.25679400
+H 1.58109900 0.66479500 0.90113000
+H 1.28598600 -0.97216800 0.11894400
+H 1.79999200 0.45924600 -0.91097200
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2138.0682833668507 J/mol
+""",
+)
+
+entry(
+ index = 34,
+ label = "[CH3] + [Li]Cl <=> [Li] + CCl",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.57736e+07,'cm^3/(mol*s)'), n=1.91726, Ea=(119.96,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.40096476096442,B=0.7611537028291462,E=0.36695032193123533,L=5.182274882516309,A=0.578711830957878,comment='')),
+ longDesc =
+"""
+TS method summary for TS3 in [CH3] + [Li]Cl <=> [Li] + CCl:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 3.00547500 -0.87557900 -3.79036700
+C 1.88221400 0.13984100 -0.18786500
+Cl 3.00971200 0.32165900 -1.76333600
+H 2.24700300 0.89978200 0.49361100
+H 2.03861700 -0.86850900 0.17807800
+H 0.86741800 0.32211300 -0.52269700
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1761.0833142781657 J/mol
+""",
+)
+
+entry(
+ index = 35,
+ label = "[Li]O + C=C <=> [Li] + OC[CH2]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(51497.3,'cm^3/(mol*s)'), n=2.83384, Ea=(366.661,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8538812901233412,B=2.675568430768142,E=-6.952996746174581,L=1.5707766756804364,A=-0.4046889575036062,comment='')),
+ longDesc =
+"""
+TS method summary for TS4 in [Li]O + C=C <=> [Li] + OC[CH2]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 3.82071700 -0.24488300 -0.36482000
+C 0.89720500 -0.22058300 0.10504000
+H 1.30306300 -0.02886500 1.09171200
+C 0.83572500 0.78589300 -0.86569600
+O 2.70145500 0.49151200 -1.61715700
+H 0.59739300 -1.23813900 -0.11593200
+H 0.29359500 0.61937600 -1.78758900
+H 1.02332200 1.81627900 -0.60053600
+H 2.45117000 0.02306900 -2.42348300
+
+1D rotors:
+pivots: [2, 4], dihedral: [3, 2, 4, 7], rotor symmetry: 2, max scan energy: 17.83 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 4980.414430298042 J/mol
+""",
+)
+
+entry(
+ index = 36,
+ label = "[Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(6.8039e+12,'s^-1'), n=0.472198, Ea=(80.6393,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.697605152955986,B=2.4862812293190593,E=-4.1974148204255775,L=2.872587466227873,A=0.9296666032597313,comment='')),
+ longDesc =
+"""
+TS method summary for TS5 in [Li]OC(=O)OC[CH2] <=> [Li]OC[CH2] + O=C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.96701700 -1.13824900 -0.15895200
+O -2.46633000 -0.36661300 0.95261900
+C -2.69790600 0.67181500 1.43609500
+O -2.94565100 1.68669600 1.92040500
+O 0.40069800 -0.49898400 -0.72233300
+C 1.57073700 0.05670900 -1.18237000
+C 2.36317900 0.78094900 -0.14406400
+H 3.22407400 1.38251500 -0.42071200
+H 1.38606500 0.76055700 -2.02340400
+H 2.23211500 -0.72124600 -1.63365600
+H 2.17387800 0.59315200 0.90679500
+
+1D rotors:
+* Invalidated! pivots: [5, 6], dihedral: [1, 5, 6, 7], invalidation reason: Could not read energies
+pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 6, max scan energy: 2.96 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2756.9521557186627 J/mol
+""",
+)
+
+entry(
+ index = 37,
+ label = "[Li]OC(=O)OC <=> [Li]OC + O=C=O",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.20441e+16,'s^-1'), n=0.126298, Ea=(88.7875,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS6 in [Li]OC(=O)OC <=> [Li]OC + O=C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 5.04185400 -0.21852400 -0.03835700
+O 3.25247800 -1.11583300 -0.33860900
+C 2.36548400 -0.96686600 -1.08434100
+O 1.48076300 -0.83623400 -1.81011400
+O 5.78339200 1.00550600 -0.77059600
+C 6.45425100 2.04955800 -1.36939800
+H 6.65054600 1.86707100 -2.44274400
+H 7.43841500 2.24421200 -0.90374600
+H 5.89254200 3.00108300 -1.31473500
+
+1D rotors:
+pivots: [5, 6], dihedral: [1, 5, 6, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 38,
+ label = "[Li]OCO <=> [Li]O + C=O",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(8.67089e+11,'s^-1'), n=0.423598, Ea=(30.5741,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.3926746359480871,B=2.430874130082185,E=1.0969664301003625,L=5.26139300991494,A=1.5271891998852951,comment='')),
+ longDesc =
+"""
+TS method summary for TS1 in [Li]OCO <=> [Li]O + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.78877200 1.23956200 0.07241700
+O 1.16034300 1.22721100 0.06023400
+C 1.39171400 0.02905600 0.10137600
+O -1.23386700 -0.34577400 -0.14916500
+H 2.09301700 -0.42740500 -0.61722300
+H 0.93534900 -0.62824800 0.84977000
+H -1.80092200 -1.09439000 -0.31740600
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2852.7605391591824 J/mol
+""",
+)
+
+entry(
+ index = 39,
+ label = "[Li]OCF <=> [Li]F + C=O",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.47928e+13,'s^-1'), n=0.0523532, Ea=(1.77399,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.2544775378071295,B=3.8435703486608483,E=0.6208281974105191,L=9.542895814948176,A=0.874941113523824,comment='')),
+ longDesc =
+"""
+TS method summary for TS8 in [Li]OCF <=> [Li]F + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.73637500 -1.17722200 0.05547000
+O -1.11732500 -0.58062100 -0.02059700
+C -0.94937700 0.62629300 0.04611900
+F 1.57678000 0.22561600 -0.04626600
+H -0.44153100 1.10232800 0.89325700
+H -1.33358500 1.29011400 -0.74570300
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2167.4878926153538 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 40,
+ label = "[Li]OCCl <=> [Li]Cl + C=O",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.03509e+13,'s^-1'), n=-0.00858289, Ea=(0.072948,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.49973283735009,B=-1.363801515776159,E=11.671483182052631,L=9.85481016575309,A=1.7632374622781073,comment='')),
+ longDesc =
+"""
+TS method summary for TS9 in [Li]OCCl <=> [Li]Cl + C=O:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.00585826 -1.37546289 0.07580004
+O -1.70390800 -0.51267720 -0.03767821
+C -1.46459925 0.68381718 0.02582362
+Cl 1.51931730 0.06620772 0.01568653
+H -1.66736974 1.34639439 -0.82976904
+H -1.07809033 1.15217907 0.94055248
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 3473.2666466033193 J/mol
+""",
+)
+
+entry(
+ index = 41,
+ label = "O=S(=O)(C)CC[CH2] + [Li] <=> C=C + [Li]OS(=O)(=C)C",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(312580,'cm^3/(mol*s)'), n=2.72776, Ea=(68.0852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS1 in O=S(=O)(C)CC[CH2] + [Li] <=> C=C + [Li]OS(=O)(=C)C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.23360500 -0.43826800 1.05757300
+O 1.85305100 -0.48614800 0.18589400
+S 3.03288500 0.16000500 -0.45526700
+O 4.11761400 -0.69474000 -0.93728000
+C 2.38600100 1.10779500 -1.85159000
+C 3.67254200 1.32635100 0.68881200
+C 4.48291700 -0.08700100 2.46471000
+C 5.08941300 0.77695100 3.31110200
+H 4.54151500 1.26621700 4.10890900
+H 6.13803800 1.03308600 3.20640600
+H 1.96675400 0.37577700 -2.54325400
+H 3.21334900 1.64592300 -2.31400900
+H 1.61020800 1.78181000 -1.48749800
+H 2.93045600 1.89337800 1.23838600
+H 4.61031100 1.78138900 0.39657800
+H 3.46456700 -0.41452700 2.64278500
+H 5.05211100 -0.65010600 1.73396300
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason:
+pivots: [3, 6], dihedral: [2, 3, 6, 14], rotor symmetry: 1, max scan energy: 14.75 kJ/mol
+pivots: [3, 5], dihedral: [2, 3, 5, 11], rotor symmetry: 3, max scan energy: 10.77 kJ/mol
+* Invalidated! pivots: [7, 8], dihedral: [16, 7, 8, 9], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+# entry(
+# index = 42,
+# label = "O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C",
+# degeneracy = 1.0,
+# kinetics = Arrhenius(A=(0.00014888,'cm^3/(mol*s)'), n=4.19462, Ea=(96.1568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.249762479827305,B=0.15073926135565738,E=0.365495135486543,L=3.0529218751533116,A=-0.05234289083492228,comment='')),
+# longDesc =
+# """
+# TS method summary for TS2 in O=CCC[CH2] + C[CH2] <=> C=C + CCOC=C:
+
+# The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+# TS external symmetry: 1, TS optical isomers: 2
+
+# Optimized TS geometry:
+# C 1.80499000 -0.31672700 -0.13698200
+# C 3.11562500 -0.58331900 0.57687900
+# H 2.96837500 -0.64397400 1.66347700
+# H 3.84416000 0.21178900 0.37787500
+# O 3.64516200 -1.82826200 0.10708300
+# C 4.79558600 -2.24513600 0.72170700
+# C 5.33927400 -3.54792400 0.32389400
+# C 4.64293600 -3.98413200 -1.82976400
+# C 5.01988400 -5.24577300 -2.16574500
+# H 4.38950700 -6.10175000 -1.95087900
+# H 5.99028500 -5.45304700 -2.60353700
+# H 1.95689000 -0.25982400 -1.21717700
+# H 1.38175600 0.63295900 0.20133600
+# H 1.08171000 -1.10904600 0.06903800
+# H 4.92338500 -1.88552200 1.74729600
+# H 6.40068500 -3.60205000 0.10302900
+# H 4.94526700 -4.44913500 0.79888300
+# H 5.21896500 -3.12936800 -2.16467800
+# H 3.63061500 -3.76903800 -1.51360500
+
+# 1D rotors:
+# pivots: [1, 2], dihedral: [12, 1, 2, 5], rotor symmetry: 3, max scan energy: 12.42 kJ/mol
+# pivots: [2, 5], dihedral: [1, 2, 5, 6], rotor symmetry: 1, max scan energy: 21.66 kJ/mol
+# pivots: [5, 6], dihedral: [2, 5, 6, 7], rotor symmetry: 3, max scan energy: 30.90 kJ/mol
+# * Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 16], invalidation reason: Two consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.51 kJ/molTwo consecutive points are inconsistent by more than 10.60 kJ/mol
+# * Invalidated! pivots: [8, 9], dihedral: [18, 8, 9, 10], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+# fit to dGsolv298 for library solvents:
+# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+# MAE error: 195.65591478399634 J/mol
+# """,
+# )
+
+# entry(
+# index = 43,
+# label = "CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC",
+# degeneracy = 1.0,
+# kinetics = Arrhenius(A=(9.5603e+07,'cm^3/(mol*s)'), n=1.70021, Ea=(38.7352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.1943783976602214,B=0.894154843812189,E=5.394280864555017,L=8.956244842828797,A=0.23494209646668668,comment='')),
+# longDesc =
+# """
+# TS method summary for TS3 in CCOC(=O)OC[CH2] + [Li] <=> C=C + [Li]OC(=O)OCC:
+
+# The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+# TS external symmetry: 1, TS optical isomers: 1
+
+# Optimized TS geometry:
+# Li 6.15090500 0.72133600 0.42432000
+# C 0.69762600 -1.44643100 0.53480800
+# C 2.11807200 -0.92420900 0.60007900
+# O 2.38556900 -0.25306300 -0.65733700
+# C 3.60042300 0.29329700 -0.82256500
+# O 4.45641600 0.21443300 0.08917100
+# O 3.73553900 0.85755400 -1.95701200
+# C 5.57908600 1.62870500 -2.07928300
+# C 5.58464500 2.22255700 -3.39086700
+# H 5.26738000 3.24626900 -3.53806700
+# H 5.88708100 1.65063700 -4.25790300
+# H 0.45342500 -1.96207500 1.46758300
+# H 0.57798900 -2.15182500 -0.29021500
+# H -0.01338200 -0.62914800 0.39670900
+# H 2.84317900 -1.73058800 0.73052300
+# H 2.25294100 -0.21082900 1.41613000
+# H 6.11245900 0.69387500 -1.93751400
+# H 5.49418900 2.28581200 -1.21934500
+
+# 1D rotors:
+# pivots: [2, 3], dihedral: [12, 2, 3, 4], rotor symmetry: 3, max scan energy: 12.87 kJ/mol
+# pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 32.24 kJ/mol
+# pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 2, max scan energy: 33.94 kJ/mol
+# * Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+# pivots: [8, 9], dihedral: [17, 8, 9, 10], rotor symmetry: 2, max scan energy: 7.62 kJ/mol
+# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+# fit to dGsolv298 for library solvents:
+# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+# MAE error: 14583.764309070988 J/mol
+# """,
+# )
+
+# entry(
+# index = 44,
+# label = "CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC",
+# degeneracy = 1.0,
+# kinetics = Arrhenius(A=(20.523,'cm^3/(mol*s)'), n=2.58803, Ea=(182.358,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7109399685673664,B=0.5561097043959204,E=0.394916410780481,L=4.3126161018203115,A=-0.0721543234535927,comment='')),
+# longDesc =
+# """
+# TS method summary for TS4 in CCOC(=O)OC[CH2] + C[CH2] <=> C=C + CCOC(=O)OCC:
+
+# The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+# TS external symmetry: 1, TS optical isomers: 2
+
+# Optimized TS geometry:
+# C 1.65518400 -1.33932100 -1.76538000
+# C 1.68476400 -1.53804000 -0.42800400
+# O 3.68496600 -0.66602300 -0.03318800
+# C 4.60513800 -1.65814800 -0.02060600
+# O 5.75382300 -1.20329200 0.60473400
+# C 5.65511000 -0.89378100 2.00927500
+# C 5.52569200 0.60020800 2.25601300
+# O 4.87889000 -2.29493900 -1.18961300
+# C 5.40351100 -1.47316800 -2.27215700
+# C 5.67501200 -2.38331600 -3.45207000
+# H 6.07206900 -1.80284300 -4.28995700
+# H 6.40509500 -3.15166600 -3.18815800
+# H 2.05331700 -2.07823000 -2.45038600
+# H 1.27485600 -0.41797600 -2.19155400
+# H 1.25203400 -0.82044500 0.25639900
+# H 2.00216700 -2.48468800 -0.00918700
+# H 6.57860000 -1.28138800 2.44770200
+# H 4.81175700 -1.44529300 2.43354800
+# H 6.36372700 1.14026100 1.80875700
+# H 5.52429300 0.80017200 3.33224100
+# H 4.59691200 0.98005100 1.82599400
+# H 4.66607900 -0.70228700 -2.51649200
+# H 6.31818600 -0.98426300 -1.92572100
+# H 4.75944600 -2.88035100 -3.78232500
+
+# 1D rotors:
+# * Invalidated! pivots: [1, 2], dihedral: [13, 1, 2, 15], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+# * Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
+# * Invalidated! pivots: [4, 8], dihedral: [3, 4, 8, 9], invalidation reason: Another conformer for TS4 exists which is 7.80 kJ/mol lower.Another conformer for TS4 exists which is 7.80 kJ/mol lower. But unable to propose troubleshooting methods.
+# pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 14.36 kJ/mol
+# pivots: [6, 7], dihedral: [5, 6, 7, 19], rotor symmetry: 3, max scan energy: 13.46 kJ/mol
+# pivots: [8, 9], dihedral: [4, 8, 9, 10], rotor symmetry: 1, max scan energy: 20.65 kJ/mol
+# pivots: [9, 10], dihedral: [8, 9, 10, 11], rotor symmetry: 3, max scan energy: 12.05 kJ/mol
+# ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+# fit to dGsolv298 for library solvents:
+# ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+# "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+# "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+# "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+# "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+# MAE error: 250.18842050131107 J/mol
+# """,
+# )
+
+entry(
+ index = 45,
+ label = "[Li]OC(=O)OC[CH2] + C[CH2] <=> C=C + [Li]OC(=O)OCC",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.60363e+10,'m^3/(mol*s)'), n=-1.06749, Ea=(2.37772,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.80611, dn = +|- 0.142081, dEa = +|- 0.590342 kJ/mol"""),
+ longDesc =
+"""
+Computed using CVTST
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 46,
+ label = "[Li]O[Li] + C=O <=> [Li]OCO[Li]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(60668.5,'cm^3/(mol*s)'), n=2.48558, Ea=(-44.9325,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-6.237601960913579,B=9.474105452618263,E=1.6329134231750524,L=15.17499274807221,A=3.5783211118513525,comment='')),
+ longDesc =
+"""
+TS method summary for TS7 in [Li]O[Li] + O=C <=> [Li]OCO[Li]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 2, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 5.26122200 -2.16488900 -1.43635000
+O 4.16581000 -1.00650700 -0.36650500
+C 3.47523600 -0.27668500 0.30751600
+O 6.20422100 -3.16227700 -2.35757800
+Li 7.12770800 -4.13885600 -3.25991800
+H 3.91701800 0.40191100 1.05639300
+H 2.37777900 -0.26233900 0.19860600
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 6992.493889350707 J/mol
+""",
+)
+
+entry(
+ index = 47,
+ label = "[Li]OC[CH2] <=> [Li][O] + C=C",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.73118e+09,'s^-1'), n=1.05672, Ea=(124.537,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-0.7587541172343483,B=4.554524422792835,E=0.35143960938889907,L=9.719910916870246,A=2.0308080570391414,comment='')),
+ longDesc =
+"""
+TS method summary for TS8 in [Li]OC[CH2] <=> [Li][O] + C=C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li -0.91810413 -1.46763367 -0.00343736
+O -1.43551440 0.15847563 0.00469185
+C 0.51731043 0.76450037 0.00318628
+C 1.22192340 -0.39477660 -0.00179059
+H 1.55560118 -0.84671823 -0.93123285
+H 1.55706499 -0.85358686 0.92375565
+H 0.34516190 1.30427126 0.92254216
+H 0.34306501 1.31089605 -0.91186830
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 6207.138255494839 J/mol
+""",
+)
+
+entry(
+ index = 48,
+ label = "[Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.75254e+10,'s^-1'), n=0.859471, Ea=(102.084,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.874468711820343,B=1.5429946013135403,E=3.7953459556664635,L=10.74627656346647,A=0.9238437970987374,comment='')),
+ longDesc =
+"""
+TS method summary for TS9 in [Li]OC(=O)OC[CH2] <=> [Li]OC(=O)[O] + C=C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.21472100 1.08893600 0.04629800
+O 2.98950300 -0.57597100 0.31603500
+C 3.81582500 0.10932400 1.00613000
+O 3.69881400 1.37255200 1.12635500
+O 4.77758900 -0.57482400 1.58413800
+C 5.96700300 0.59057700 2.94859300
+C 6.86673100 1.08514900 2.05930900
+H 6.66188300 1.99792200 1.51328300
+H 7.77799200 0.54918900 1.81993300
+H 6.18401500 -0.29804400 3.52695800
+H 5.10136800 1.17151600 3.23479500
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [6, 7], dihedral: [10, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1178.0314401999576 J/mol
+""",
+)
+
+entry(
+ index = 49,
+ label = "[Li]OC[CH2] <=> [Li] + O1CC1",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(7.79548e+09,'s^-1'), n=0.676137, Ea=(127.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.9429002183123382,B=0.4142522035781646,E=0.9271382422782674,L=0.5080999191526422,A=1.2701035125702795,comment='')),
+ longDesc =
+"""
+TS method summary for TS1 in [Li]OC[CH2] <=> [Li] + O1CC1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.73301400 -1.23426700 -0.49793500
+O 0.60551200 0.06249200 -0.10018600
+C -0.50388800 0.89554800 0.19652100
+C -1.00886000 -0.45148800 -0.03734900
+H -0.69990300 1.66086200 -0.55370500
+H -0.51073300 1.28290300 1.21479300
+H -1.15946900 -1.12920200 0.79035100
+H -1.35302600 -0.74247900 -1.01915400
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2253.8360605095613 J/mol
+""",
+)
+
+entry(
+ index = 50,
+ label = "[Li]NCCC[CH2] <=> [Li] + N1CCCC1",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.41052e+13,'s^-1'), n=-0.0966111, Ea=(37.9728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=0.7063184659079954,B=0.6546888841685338,E=1.4167685288377097,L=7.086460323740072,A=0.6763993010322846,comment='')),
+ longDesc =
+"""
+TS method summary for TS8 in [Li]NCCC[CH2] <=> [Li] + N1CCCC1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.79696000 -2.05316500 -1.00229800
+N -1.02753700 -0.82446500 0.31048300
+C -1.17602900 0.62975500 0.34728300
+C -0.04031000 1.23440900 -0.48523000
+C 1.26536000 0.60012900 0.03045100
+C 1.10536400 -0.89281200 0.16065300
+H -1.14744700 -1.20628300 1.24655300
+H -2.14778300 0.93882900 -0.05818200
+H -1.11834800 1.02433100 1.37055800
+H -0.18192200 0.97424700 -1.54208700
+H -0.02609500 2.32742400 -0.41948200
+H 2.09531900 0.85423100 -0.64191300
+H 1.50425000 1.03272800 1.00804200
+H 1.36740100 -1.36403600 1.10079100
+H 1.41475700 -1.48698600 -0.70029100
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 14], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 5600.017004537509 J/mol
+""",
+)
+
+entry(
+ index = 51,
+ label = "[Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.54076e+14,'s^-1'), n=-0.182294, Ea=(23.9219,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=-2.018725993417632,B=4.93569039446143,E=-4.315782362402726,L=-1.68464261284562,A=3.5698295734222367,comment='')),
+ longDesc =
+"""
+TS method summary for TS2 in [Li]O[C]1OCCO1 <=> [Li] + O=C1OCCO1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.19853800 -1.72038300 -0.07266600
+O 1.76667000 0.85234100 0.00624500
+C 0.64157500 0.45596800 0.00446400
+O 0.35500500 -0.88546600 -0.06754100
+C -1.07057700 -1.09977700 0.11070100
+C -1.63216600 0.30832100 -0.11252500
+O -0.48175500 1.17430200 0.07309300
+H -1.23031400 -1.47803000 1.12084400
+H -1.39532400 -1.83156700 -0.62695100
+H -2.00519600 0.46029600 -1.12605700
+H -2.38753000 0.59754200 0.61515000
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 10990.041834280188 J/mol
+""",
+)
+
+entry(
+ index = 52,
+ label = "[Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(685907,'s^-1'), n=0.809304, Ea=(91.8794,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.8745309700808286,B=0.6489379258617733,E=0.27349172242979114,L=6.280608540134562,A=0.35178208431790287,comment='')),
+ longDesc =
+"""
+TS method summary for TS4 in [Li]OCCCCC[CH2] <=> [Li] + O1CCCCCC1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.21778400 -2.51460800 1.52748300
+O 0.30780200 -0.93202600 1.17295000
+C 1.22507300 0.05015800 0.75305900
+C 1.16007100 0.34370200 -0.74604900
+C -0.18415100 0.88158700 -1.26317700
+C -1.37708100 -0.08782900 -1.14193800
+C -2.18529400 -0.00383000 0.17331100
+C -1.43642000 -0.15241200 1.46687200
+H 2.23706500 -0.28675900 1.01225300
+H 1.05582400 0.98241000 1.31722700
+H 1.94770800 1.07203000 -0.98005100
+H 1.41088600 -0.57386900 -1.29204500
+H -0.05269600 1.13539800 -2.32063300
+H -0.42385200 1.82754000 -0.75961200
+H -1.02546000 -1.11603800 -1.28152500
+H -2.08272100 0.11086500 -1.95663300
+H -2.68514000 0.97783700 0.18386800
+H -2.97901800 -0.75853500 0.12355800
+H -1.85839500 -0.83027000 2.20556000
+H -1.01299600 0.74101900 1.91000900
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol
+* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 19], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 648.5792529213884 J/mol
+""",
+)
+
+entry(
+ index = 53,
+ label = "[Li]OCCC[CH2] <=> [Li] + O1CCCC1",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(9.68382e+12,'s^-1'), n=-0.0538311, Ea=(99.5874,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.975919765798433,B=0.5933221434562257,E=0.10249027371088437,L=4.734916369654065,A=0.4382337255257122,comment='')),
+ longDesc =
+"""
+TS method summary for TS5 in [Li]OCCC[CH2] <=> [Li] + O1CCCC1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.18875700 4.40146700 -0.15965700
+O 1.25526000 4.50560200 1.18500100
+C 1.81848000 4.05586800 2.39368600
+C 3.04718900 4.92469900 2.67844800
+C 2.59628200 6.35626200 2.34735900
+C 1.87760200 6.33368500 1.02998700
+H 2.48003000 6.25991400 0.13113900
+H 1.09474400 4.15021500 3.21790700
+H 2.09303800 2.99768000 2.31072700
+H 3.86832600 4.63175200 2.01575200
+H 3.39490700 4.82429600 3.71124200
+H 1.92993300 6.72532100 3.13318700
+H 3.45844200 7.03440200 2.30740100
+H 0.97428300 6.92366500 0.92199700
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1463.7250120069011 J/mol
+""",
+allow_max_rate_violation=True,
+)
+
+entry(
+ index = 54,
+ label = "[Li]CC <=> C=C + [Li][H]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(8.20882e+11,'s^-1'), n=0.349755, Ea=(9.42179,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.7309852404322288,B=2.3232904077453425,E=0.8831500260776306,L=9.72969334125182,A=0.8794516433866466,comment='')),
+ longDesc =
+"""
+TS method summary for TS1 in [Li]CC <=> C=C + [Li][H]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 2.61403700 1.76672400 -0.70523200
+C 3.74739900 0.26828100 -0.29006800
+C 3.52138200 0.70505900 1.17932700
+H 4.80154100 0.39826200 -0.56515800
+H 3.51666300 -0.79317000 -0.40677400
+H 3.24455300 1.78628400 1.30105800
+H 4.38360300 0.59677300 1.85446400
+H 2.69158000 0.15525900 1.63951800
+
+1D rotors:
+* Invalidated! pivots: [1, 2], dihedral: [4, 1, 2, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2061.526158269488 J/mol
+""",
+)
+
+entry(
+ index = 55,
+ label = "[Li]NC <=> N=C + [Li][H]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(1.20406e+11,'s^-1'), n=0.395823, Ea=(4.40595,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=1.708205772421329,B=2.5356143801240445,E=0.23679859997568953,L=9.472880397262012,A=1.0783864304846873,comment='')),
+ longDesc =
+"""
+TS method summary for TS3 in [Li]NC <=> N=C + [Li][H]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.98746585 -0.52738947 -0.00361624
+N 0.45147254 0.30262629 0.00522525
+C -0.92611851 -0.15975163 0.00259877
+H 0.43824316 1.31338637 0.01447592
+H -1.17387633 -0.78335004 0.87699274
+H -1.17511304 -0.76926072 -0.88130944
+H -1.65482009 0.66025357 0.00967177
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvpused COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 2139.3398223085746 J/mol
+""",
+)
+
+entry(
+ index = 56,
+ label = "[Li]O[CH]OC <=> O=[CH] + [Li]OC",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(9.54823e+14,'s^-1'), n=0.356617, Ea=(65.3953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS4 in [Li]O[CH]OC <=> O=[CH] + [Li]OC:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 3.11938200 0.00580200 2.75259500
+O 1.62524600 -0.33884700 1.46544000
+C 1.40627800 -0.20972400 0.31263200
+O 4.61316700 0.60600100 2.66739200
+C 5.89388500 1.11128900 2.64427900
+H 2.12421500 0.21023400 -0.43421800
+H 6.36930700 1.11127900 3.64324000
+H 5.93134700 2.15747800 2.28506200
+H 6.56678700 0.53303700 1.98263000
+
+1D rotors:
+pivots: [4, 5], dihedral: [1, 4, 5, 7], rotor symmetry: 1, max scan energy: 0.04 kJ/mol (set as a FreeRotor)
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 57,
+ label = "[Li]OC1OCCCC1 <=> O=CCCCCO[Li]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(3.20531e+14,'s^-1'), n=0.219161, Ea=(98.9886,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), solute=SoluteData(S=2.959149780060317,B=2.5380295864101,E=2.0257428425399984,L=13.738628302899908,A=0.411629130549155,comment='')),
+ longDesc =
+"""
+TS method summary for TS6 in [Li]OC1OCCCC1 <=> O=CCCCCO[Li]:
+Methods that successfully generated a TS guess:
+user guess 0,user guess 1,
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -2.20746100 -3.36971300 -3.70952100
+O 1.25187300 1.95405300 -1.04632200
+C 1.04640200 0.88280800 -1.56571700
+O -0.61905500 -3.34540100 -3.52965300
+C 0.75057700 -3.40515400 -3.37372500
+C 1.33014800 -2.18325400 -2.63924900
+C 1.17117900 -0.87493200 -3.42052900
+C 1.82427700 0.33951000 -2.74581800
+H 0.23182200 0.22912600 -1.18197300
+H 1.26013900 -3.48345200 -4.35441500
+H 1.04873000 -4.30660500 -2.80769200
+H 2.39940800 -2.39734300 -2.50177400
+H 0.89693800 -2.08083500 -1.63590000
+H 0.10876700 -0.72003200 -3.63956100
+H 1.66878000 -0.97713400 -4.39144100
+H 1.96556900 1.17143800 -3.44430700
+H 2.82865100 0.08557500 -2.37989200
+
+1D rotors:
+* Invalidated! pivots: [3, 8], dihedral: [2, 3, 8, 7], invalidation reason:
+* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason:
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason:
+* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Another conformer for TS6 exists which is 7.66 kJ/mol lower.
+* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 3], invalidation reason:
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)used COSMO TZPD-Fine with energy files
+ fit to dGsolv298 for library solvents:
+ ["water","butanol","dimethylformamide","dimethylsulfoxide","ethanol","acetonitrile",
+ "ethylacetate","methanol","butan-2-one","cyclohexanone", "N,N-dimethylacetamide",
+ "2-methylpropan-1-ol","propan-2-ol","N-methylformamide","pentan-1-ol",
+ "propan-1-ol", "butan-2-ol", "oxolane", "2-methylpropan-2-ol", "propan-2-one",
+ "methyl acetate", "formamide", "diethyl carbonate", "dimethyl carbonate",]
+ MAE error: 1729.1474107981676 J/mol
+""",
+)
diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt b/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt
new file mode 100644
index 0000000000..ad683e0fde
--- /dev/null
+++ b/input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt
@@ -0,0 +1,389 @@
+O=C1OCCO1
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {5,S}
+
+[Li]
+multiplicity 2
+1 Li u1 p0 c0
+
+[Li]OC(=O)OC[CH2]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u1 p0 c0 {4,S} {10,S} {11,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+[Li]OC1OCC1
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {2,S} {3,S} {9,S}
+5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S}
+6 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+O=CCCO[Li]
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,D} {3,S} {11,S}
+6 Li u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+[Li]O[C]1OCCO1
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,S} {7,S}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 C u1 p0 c0 {1,S} {2,S} {3,S}
+7 Li u0 p0 c0 {3,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+O=[C]OCCO[Li]
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {7,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
+5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S}
+6 C u1 p0 c0 {1,S} {3,D}
+7 Li u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {5,S}
+11 H u0 p0 c0 {5,S}
+
+[Li]OC[=O]OCCO[C]1OCCO1
+multiplicity 2
+1 O u0 p2 c0 {8,S} {11,S}
+2 O u0 p2 c0 {9,S} {11,S}
+3 O u0 p2 c0 {10,S} {11,S}
+4 O u0 p2 c0 {7,S} {12,S}
+5 O u0 p2 c0 {12,S} {13,S}
+6 O u0 p2 c0 {12,D}
+7 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S}
+8 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S}
+9 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S}
+10 C u0 p0 c0 {3,S} {9,S} {20,S} {21,S}
+11 C u1 p0 c0 {1,S} {2,S} {3,S}
+12 C u0 p0 c0 {4,S} {5,S} {6,D}
+13 Li u0 p0 c0 {5,S}
+14 H u0 p0 c0 {7,S}
+15 H u0 p0 c0 {7,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {8,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {9,S}
+20 H u0 p0 c0 {10,S}
+21 H u0 p0 c0 {10,S}
+
+[Li]OC[=O]OCCC1[O[Li]]OCCO1
+1 O u0 p2 c0 {7,S} {10,S}
+2 O u0 p2 c0 {7,S} {11,S}
+3 O u0 p2 c0 {9,S} {12,S}
+4 O u0 p2 c0 {7,S} {13,S}
+5 O u0 p2 c0 {12,S} {14,S}
+6 O u0 p2 c0 {12,D}
+7 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S}
+8 C u0 p0 c0 {7,S} {9,S} {15,S} {16,S}
+9 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S}
+10 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S}
+11 C u0 p0 c0 {2,S} {10,S} {21,S} {22,S}
+12 C u0 p0 c0 {3,S} {5,S} {6,D}
+13 Li u0 p0 c0 {4,S}
+14 Li u0 p0 c0 {5,S}
+15 H u0 p0 c0 {8,S}
+16 H u0 p0 c0 {8,S}
+17 H u0 p0 c0 {9,S}
+18 H u0 p0 c0 {9,S}
+19 H u0 p0 c0 {10,S}
+20 H u0 p0 c0 {10,S}
+21 H u0 p0 c0 {11,S}
+22 H u0 p0 c0 {11,S}
+
+COCCOC
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S}
+4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S}
+5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+14 H u0 p0 c0 {6,S}
+15 H u0 p0 c0 {6,S}
+16 H u0 p0 c0 {6,S}
+
+[Li]OCCOC
+1 O u0 p2 c0 {3,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S}
+4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
+5 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S}
+6 Li u0 p0 c0 {2,S}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {5,S}
+
+[CH3]
+multiplicity 2
+1 C u1 p0 c0 {2,S} {3,S} {4,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+
+O=C1OCC[F]O1
+1 F u0 p3 c0 {6,S}
+2 O u0 p2 c0 {5,S} {7,S}
+3 O u0 p2 c0 {6,S} {7,S}
+4 O u0 p2 c0 {7,D}
+5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S}
+6 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S}
+7 C u0 p0 c0 {2,S} {3,S} {4,D}
+8 H u0 p0 c0 {5,S}
+9 H u0 p0 c0 {5,S}
+10 H u0 p0 c0 {6,S}
+
+O=C1OC[CH]O1
+multiplicity 2
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {5,S} {6,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+5 C u1 p0 c0 {2,S} {4,S} {9,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 H u0 p0 c0 {4,S}
+8 H u0 p0 c0 {4,S}
+9 H u0 p0 c0 {5,S}
+
+[Li]F
+1 F u0 p3 c0 {2,S}
+2 Li u0 p0 c0 {1,S}
+
+C=C
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+[Li]C[CH2]
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+[Li]O[O]
+multiplicity 2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u1 p2 c0 {1,S}
+3 Li u0 p0 c0 {1,S}
+
+CCC
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+
+[Li]OO
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {4,S}
+3 Li u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+
+C[CH]C
+multiplicity 2
+1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S}
+2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+3 C u1 p0 c0 {1,S} {2,S} {10,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {3,S}
+
+CC
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+
+C[CH2]
+multiplicity 2
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u1 p0 c0 {1,S} {6,S} {7,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+
+CC[C]C
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
+3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S}
+4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {3,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {4,S}
+13 H u0 p0 c0 {4,S}
+14 H u0 p0 c0 {4,S}
+
+C[C][C]C
+multiplicity 2
+1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S}
+2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S}
+3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S}
+4 C u1 p0 c0 {1,S} {2,S} {3,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {1,S}
+8 H u0 p0 c0 {2,S}
+9 H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {3,S}
+13 H u0 p0 c0 {3,S}
+
+[Li]OC(=O)OCC[Li]
+1 O u0 p2 c0 {4,S} {6,S}
+2 O u0 p2 c0 {6,S} {8,S}
+3 O u0 p2 c0 {6,D}
+4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
+5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S}
+6 C u0 p0 c0 {1,S} {2,S} {3,D}
+7 Li u0 p0 c0 {5,S}
+8 Li u0 p0 c0 {2,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+12 H u0 p0 c0 {5,S}
+
+[Li]OC(=O)O[Li]
+1 O u0 p2 c0 {4,S} {5,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 O u0 p2 c0 {4,D}
+4 C u0 p0 c0 {1,S} {2,S} {3,D}
+5 Li u0 p0 c0 {1,S}
+6 Li u0 p0 c0 {2,S}
+
+O=CCOC[Li]
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {5,D}
+3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,D} {3,S} {11,S}
+6 Li u0 p0 c0 {4,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+
+O=C
+1 O u0 p2 c0 {2,D}
+2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+
+[Li]OC=C
+1 O u0 p2 c0 {2,S} {4,S}
+2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 C u0 p0 c0 {2,D} {6,S} {7,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {3,S}
+7 H u0 p0 c0 {3,S}
+
+N=CCNC[Li]
+1 N u0 p1 c0 {3,S} {4,S} {11,S}
+2 N u0 p1 c0 {5,D} {13,S}
+3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S}
+4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S}
+5 C u0 p0 c0 {2,D} {3,S} {12,S}
+6 Li u0 p0 c0 {4,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
+9 H u0 p0 c0 {4,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {1,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {2,S}
+
+N=C
+1 N u0 p1 c0 {2,D} {5,S}
+2 C u0 p0 c0 {1,D} {3,S} {4,S}
+3 H u0 p0 c0 {2,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {1,S}
+
+[Li]NC=C
+1 N u0 p1 c0 {2,S} {4,S} {6,S}
+2 C u0 p0 c0 {1,S} {3,D} {5,S}
+3 C u0 p0 c0 {2,D} {7,S} {8,S}
+4 Li u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {1,S}
+7 H u0 p0 c0 {3,S}
+8 H u0 p0 c0 {3,S}
diff --git a/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py b/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py
new file mode 100644
index 0000000000..6efe9748b3
--- /dev/null
+++ b/input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py
@@ -0,0 +1,567 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "LithiumPrimaryKinetics2"
+shortDesc = ""
+longDesc = """
+
+"""
+autoGenerated=False
+entry(
+ index = 0,
+ label = "O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(6.40229e+07,'cm^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS1 in O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+O -1.86849600 -0.34389700 0.15565300
+C -0.66560700 -0.08480900 0.09252000
+O -0.21610600 1.13496900 -0.11650000
+C 1.46459400 1.02715100 -0.12713400
+C 1.62862000 -0.44407800 0.11303000
+O 0.26269000 -1.02218000 0.23159700
+H 1.74745400 1.69347200 0.67895300
+H 1.71712500 1.39749600 -1.11346200
+H 2.10022500 -0.97192200 -0.71484300
+H 2.13009200 -0.68039600 1.05062500
+Li -2.71413000 1.28166300 -0.09846000
+
+1D rotors:
+* Invalidated! pivots: [1, 2], dihedral: [11, 1, 2, 3], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 1,
+ label = "[Li]OC1OCC1 <=> O=CCCO[Li]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(6.68965e+12,'s^-1'), n=-0.134733, Ea=(38.4756,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS4 in [Li]OC1OCC1 <=> O=CCCO[Li]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 1.35838815 -1.27110517 0.54071631
+O 1.67102829 0.48059999 0.09191706
+C 0.53253477 0.50354935 -0.44155210
+O -0.27618361 -1.14631604 -0.14676157
+C -1.42183988 -0.35979104 0.09286520
+C -0.72925182 0.98792919 0.26705429
+H 0.46493624 0.50978056 -1.54135074
+H -2.00031135 -0.70056252 0.95879789
+H -2.09230067 -0.36866921 -0.77639318
+H -0.49314892 1.21143985 1.30844324
+H -1.19784055 1.85824947 -0.19613461
+
+1D rotors:
+* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molTwo consecutive points are inconsistent by more than 0.63 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [1, 4, 5, 6], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 3], invalidation reason: Could not read energies
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 2,
+ label = "[Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.97927e+12,'s^-1'), n=0.00494054, Ea=(1.80157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS1 in [Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+Inner TS should be excluded generally given species definition
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 1.62331000 1.42209200 -0.35895100
+O 2.89905600 0.11501700 -0.27912400
+C 3.64174900 0.83576800 -0.97805800
+O 2.88295200 2.36045200 -1.23831600
+C 3.94284300 3.28982600 -1.24817300
+C 5.22098100 2.42696700 -1.27578700
+O 4.87283200 1.25444900 -0.53542400
+H 3.92069400 3.91330500 -0.34511000
+H 3.88495700 3.94158000 -2.12631800
+H 6.07107100 2.89096500 -0.77771300
+H 5.49252300 2.15314100 -2.30024000
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 3,
+ label = "O=C1OCCO1 + [Li]OC(=O)OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(0.00568213,'cm^3/(mol*s)'), n=3.08997, Ea=(92.7056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS2 in O=C1OCCO1 + [Li]OC[=O]OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -3.63351833 -1.31382103 0.43592475
+O -2.06785762 -1.34286772 -0.57182765
+C -1.98753921 -0.15298062 -0.16378325
+O -2.84503991 0.36624319 0.59777927
+O -0.93589991 0.55237902 -0.58501599
+C -0.73946959 1.84351583 -0.00008573
+C 0.60958074 2.32729932 -0.39787904
+H -0.83221851 1.77234770 1.08502548
+H -1.52532978 2.51925151 -0.35823104
+H 0.84923030 3.31998385 -0.03743482
+H 0.87492445 2.15893238 -1.43615476
+O 1.87417129 1.42114890 0.48037533
+C 1.87057467 0.17122096 0.38791887
+O 1.08774143 -0.60470211 1.19286258
+C 1.05032527 -1.91450869 0.64134784
+C 1.39905323 -1.68419754 -0.82330847
+O 2.12455514 -0.45566781 -0.79059535
+H 0.04862318 -2.31989850 0.76988028
+H 1.78365388 -2.54398850 1.15409727
+H 0.50143284 -1.55665094 -1.43015897
+H 2.03853228 -2.45935310 -1.24367327
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason:
+* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason:
+* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason:
+* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 12], invalidation reason:
+* Invalidated! pivots: [7, 12], dihedral: [6, 7, 12, 13], invalidation reason:
+* Invalidated! pivots: [12, 13], dihedral: [7, 12, 13, 14], invalidation reason:
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 4,
+ label = "[Li]OC(=O)OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.21675,'cm^3/(mol*s)'), n=2.94197, Ea=(-82.2275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS4 in [Li]OC[=O]OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li -0.30953548 1.79952401 0.22720194
+C 0.31831632 -0.03344237 0.75523651
+C 1.04935101 -0.43855651 -0.48696629
+O 2.37916738 -1.03566540 -0.29168734
+C 3.36502546 -0.19712803 -0.02777272
+O 3.17618719 1.06403654 -0.02515089
+O 4.50168577 -0.68911275 0.21206014
+Li 4.97669163 1.06679526 0.40495978
+H -0.06538303 -0.91477231 1.27983980
+H 1.03614897 0.43066835 1.44988993
+H 0.51408162 -1.21855975 -1.03355899
+H 1.22090870 0.38355210 -1.19228071
+O -2.13528355 1.96768445 -0.35761822
+C -2.51275437 0.83282102 -0.17638695
+O -3.09421319 0.42125588 0.94037618
+C -3.34040294 -0.98488204 0.86825632
+C -2.74393844 -1.37900992 -0.48615814
+O -2.46674668 -0.11801887 -1.09939463
+H -4.41621116 -1.14630211 0.93374760
+H -2.83659292 -1.46240546 1.70583037
+H -3.43156366 -1.92791432 -1.12580103
+H -1.80327947 -1.91854114 -0.38464998
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 4], invalidation reason:
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
+* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason:
+* Invalidated! pivots: [13, 14], dihedral: [1, 13, 14, 15], invalidation reason:
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 5,
+ label = "COCCOC + [Li] <=> [Li]OCCOC + [CH3]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(62816.3,'cm^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS8 in COCCOC + [Li] <=> [Li]OCCOC + [CH3]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 3.39566800 -2.31746100 -6.27790800
+C 6.61867600 1.61571200 -3.37584500
+O 6.51399400 1.21245700 -4.72654400
+C 5.55433000 0.18656100 -4.92836400
+C 5.53861300 -0.15531900 -6.41417600
+O 4.59984900 -1.17164200 -6.66983100
+C 4.61304200 -1.56339100 -8.51793500
+H 7.37522700 2.39972300 -3.32963700
+H 6.92765900 0.78165200 -2.72975800
+H 5.66584700 2.01521300 -3.00024800
+H 4.55644800 0.52370000 -4.61045200
+H 5.81471700 -0.70639700 -4.34072100
+H 6.54752300 -0.47222600 -6.71292000
+H 5.29389200 0.75333700 -6.98165600
+H 3.88299800 -2.34830900 -8.69194200
+H 5.64580400 -1.86472100 -8.62906800
+H 4.34337200 -0.59145000 -8.90826500
+
+1D rotors:
+pivots: [2, 3], dihedral: [8, 2, 3, 4], rotor symmetry: 3, max scan energy: 9.81 kJ/mol
+pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 28.73 kJ/mol
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for TS8 exists which is 32.05 kJ/mol lower.Two consecutive points are inconsistent by more than 13.53 kJ/molAnother conformer for TS8 exists which is 32.05 kJ/mol lower. But unable to propose troubleshooting methods.
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 1], invalidation reason: Two consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.99 kJ/molTwo consecutive points are inconsistent by more than 6.85 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 6,
+ label = "O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(5.84579e+07,'cm^3/(mol*s)'), n=2.04554, Ea=(28.3364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS11 in O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 4.99788200 2.30029500 -3.19126400
+O 1.00523400 0.02309900 -0.19212300
+C 2.18685700 -0.00035300 -0.20136700
+O 2.98779700 1.14311300 -0.13064700
+C 4.28213000 0.80032800 -0.33187300
+F 4.59976900 1.06189800 -1.96174400
+C 4.36221500 -0.69259500 -0.17464400
+O 2.98233100 -1.08533200 -0.27198600
+H 4.99666200 1.47353000 0.11810500
+H 4.74542500 -0.98616100 0.81014800
+H 4.93276500 -1.18153400 -0.96134800
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 7,
+ label = "C=C + [Li] <=> [Li]C[CH2]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.10799e+08,'cm^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS12 in C=C + [Li] <=> [Li]C[CH2]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.32478100 0.48677200 -2.28010300
+C 0.66699000 0.47764200 0.12534900
+C 1.96387400 0.14162800 -0.10323100
+H -0.11605000 -0.27260900 0.16841800
+H 0.36914100 1.50519600 0.30784300
+H 2.27746800 -0.89206400 -0.20216200
+H 2.76028000 0.87702100 -0.06342100
+
+
+No rotors considered for this TS.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 8,
+ label = "[Li]O[O] + CCC <=> [Li]OO + C[CH]C",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(0.0384704,'cm^3/(mol*s)'), n=4.42153, Ea=(115.231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS15 in [Li]O[O] + CCC <=> [Li]OO + C[CH]C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+C 1.29438600 -0.33537800 -1.97600200
+C 1.75748700 0.23403900 -0.66092100
+C 2.84901900 1.26927300 -0.66872500
+Li 2.66254100 -1.85079600 2.38073800
+O 3.84169700 -0.89107400 1.57159400
+O 3.00854700 -1.61382700 0.61943900
+H 0.57377700 -1.14704100 -1.84189200
+H 2.13647200 -0.71981400 -2.56007100
+H 0.80373700 0.43565300 -2.59044600
+H 0.95317100 0.43744800 0.05121300
+H 3.61705500 1.02818700 -1.40913000
+H 3.33808300 1.32958900 0.30870200
+H 2.45180800 2.26685300 -0.91066300
+H 2.44281100 -0.84365700 0.03578400
+
+1D rotors:
+pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 8.38 kJ/mol
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 11], invalidation reason: Two consecutive points are inconsistent by more than 3.16 kJ/molTwo consecutive points are inconsistent by more than 3.16 kJ/molTwo consecutive points are inconsistent by more than 2.96 kJ/mol
+pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 1, max scan energy: 61.92 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 9,
+ label = "[Li]O[O] + CC <=> [Li]OO + C[CH2]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(0.023197,'cm^3/(mol*s)'), n=4.65665, Ea=(125.28,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS16 in [Li]O[O] + CC <=> [Li]OO + C[CH2]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+C 0.99318200 0.20242700 -0.27533100
+C 2.32695800 -0.47972100 -0.34347000
+H 1.09734000 1.27040500 -0.07313200
+H 0.38387000 -0.22688000 0.53106200
+H 0.42892000 0.08585000 -1.21169700
+H 3.18822000 0.10030700 -0.66934000
+H 2.33428800 -1.50957600 -0.69982700
+Li 2.19709300 -2.44518500 2.89074700
+H 2.60028200 -0.66101000 1.11062900
+O 2.66687000 -0.83985100 2.19435300
+O 1.30040900 -0.98630900 2.68091200
+
+1D rotors:
+* Invalidated! pivots: [1, 2], dihedral: [3, 1, 2, 6], invalidation reason: Two consecutive points are inconsistent by more than 0.66 kJ/molTwo consecutive points are inconsistent by more than 0.66 kJ/molTwo consecutive points are inconsistent by more than 0.72 kJ/mol
+pivots: [10, 11], dihedral: [9, 10, 11, 8], rotor symmetry: 1, max scan energy: 57.34 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 10,
+ label = "[Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(0.19477,'cm^3/(mol*s)'), n=4.27128, Ea=(104.632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS17 in [Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+C 0.70435200 0.54979300 0.17869400
+C -0.18765500 0.44588600 1.39373500
+C 0.08261800 0.14222700 -1.13650300
+C 1.58673700 1.77428200 0.10617300
+Li 2.53160600 -2.57003700 -0.85372900
+O 3.29427700 -1.02528100 -0.88715500
+O 2.55071000 -1.21828100 0.34745700
+H -0.97444100 1.21692800 1.36787000
+H 0.37536800 0.59260100 2.31982100
+H -0.69131200 -0.52420200 1.44871300
+H -0.59968500 0.92138300 -1.51072000
+H -0.50392300 -0.77811100 -1.04172900
+H 0.85353000 -0.00507700 -1.90016700
+H 0.99913900 2.66241400 -0.17612600
+H 2.37423900 1.64215500 -0.64096000
+H 2.06246900 1.98415000 1.06766900
+H 1.71396200 -0.44975100 0.34200100
+
+1D rotors:
+* Invalidated! pivots: [1, 4], dihedral: [2, 1, 4, 14], invalidation reason: Two consecutive points are inconsistent by more than 2.48 kJ/molTwo consecutive points are inconsistent by more than 2.70 kJ/molTwo consecutive points are inconsistent by more than 2.71 kJ/mol
+pivots: [1, 2], dihedral: [3, 1, 2, 8], rotor symmetry: 3, max scan energy: 9.75 kJ/mol
+* Invalidated! pivots: [1, 3], dihedral: [2, 1, 3, 11], invalidation reason: Two consecutive points are inconsistent by more than 2.67 kJ/molTwo consecutive points are inconsistent by more than 2.67 kJ/molTwo consecutive points are inconsistent by more than 2.56 kJ/mol
+pivots: [6, 7], dihedral: [5, 6, 7, 17], rotor symmetry: 1, max scan energy: 60.27 kJ/mol
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 11,
+ label = "[Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC(=O)O[Li]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(265439,'cm^3/(mol*s)'), n=1.96819, Ea=(-156.013,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS19 in [Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC[=O]O[Li]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 1
+
+Optimized TS geometry:
+Li 1.51692600 -0.77509800 -1.00371800
+O 0.76677400 0.77259700 -1.40250000
+C 0.53155100 0.81880400 0.01417700
+O 0.35145800 -0.48195800 0.47623000
+C -1.19121800 -0.89803400 0.13020600
+C -1.86759100 0.40462900 -0.02458800
+O -0.66955300 1.48446000 0.24256500
+H -1.46527100 -1.47444900 1.00775100
+H -1.17914700 -1.50665500 -0.77180700
+H -2.26622100 0.58700000 -1.02059400
+H -2.57717700 0.66702600 0.75328200
+Li -0.08847500 2.31683800 -1.37112200
+
+1D rotors:
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods.
+ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 12,
+ label = "[Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(9.75697e+10,'s^-1'), n=0.20961, Ea=(-32.9662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS1 in [Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 1.06230124 -1.65119988 0.42900952
+O -0.66943666 -1.01982134 0.24216512
+C -0.88581267 0.27123820 0.00333972
+O 0.05807198 1.12738024 0.08907254
+C 1.62299529 0.42837843 0.44805994
+C 2.22761228 -0.31669463 -0.58486461
+H 1.62876001 -1.01079311 -1.18182278
+H 2.90694946 0.22549238 -1.22813802
+O -2.06212508 0.60232804 -0.30392807
+H 1.23131244 -0.02538625 1.36589732
+H 2.15379246 1.33323252 0.72214928
+Li -2.49325448 -1.14082524 -0.15038278
+
+1D rotors:
+* Invalidated! pivots: [3, 9], dihedral: [2, 3, 9, 12], invalidation reason:
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason:
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 13,
+ label = "O=CCOC[Li] <=> O=C + [Li]OC=C",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(2.61629e+10,'s^-1'), n=0.571031, Ea=(48.5744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS2 in O=CCOC[Li] <=> O=C + [Li]OC=C:
+
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.31150374 -1.60954040 0.08890101
+O -1.48980591 -0.87857144 -0.16898077
+C -1.46341731 0.33361174 0.07940874
+C -0.28462931 1.12289957 -0.19448382
+O 0.87809163 0.05212613 0.50348793
+C 2.02935733 -0.21914935 -0.14349416
+H 1.94265031 -0.38014290 -1.22731025
+H 2.89174399 0.39619492 0.11491236
+H -2.30683816 0.77732611 0.63035835
+H 0.06121426 1.08058543 -1.22022216
+H -0.25873063 2.12146356 0.23345536
+
+1D rotors:
+* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
+* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
+* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason:
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
+
+entry(
+ index = 14,
+ label = "N=CCNC[Li] <=> N=C + [Li]NC=C",
+ degeneracy = 1.0,
+ kinetics = Arrhenius(A=(4.58931e+10,'s^-1'), n=0.578655, Ea=(18.0231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
+ longDesc =
+"""
+TS method summary for TS3 in N=CCNC[Li] <=> N=C + [Li]NC=C:
+Methods that successfully generated a TS guess:
+user guess 0,user guess 0,
+The method that generated the best TS guess and its output used for the optimization: user guess 0
+
+
+TS external symmetry: 1, TS optical isomers: 2
+
+Optimized TS geometry:
+Li 0.00295321 -1.60326478 -0.91859519
+N -1.43967564 -0.90053549 0.04198447
+C -1.27099328 0.38469499 0.27055965
+C -0.37301086 1.16080142 -0.47835123
+N 1.33182607 0.64500009 0.18283942
+C 1.63148017 -0.67094420 0.13895213
+H 2.31031321 -0.96076775 -0.66836347
+H 1.68192718 -1.25791089 1.05317014
+H -2.03059969 -1.32719355 0.74315271
+H -1.71096191 0.83990551 1.16141510
+H -0.37278303 2.23145419 -0.31544130
+H -0.19751016 0.89217270 -1.51530058
+H 1.14454041 0.94268226 1.13275931
+
+1D rotors:
+* Invalidated! pivots: [1, 5], dihedral: [6, 1, 5, 3], invalidation reason:
+* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 5], invalidation reason:
+* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 1], invalidation reason:
+ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
+""",
+)
diff --git a/input/kinetics/libraries/LithiumSurface/dictionary.txt b/input/kinetics/libraries/LithiumSurface/dictionary.txt
new file mode 100644
index 0000000000..a8a1807219
--- /dev/null
+++ b/input/kinetics/libraries/LithiumSurface/dictionary.txt
@@ -0,0 +1,143 @@
+
+X
+1 X u0 p0 c0
+
+NCCH3
+1 N u0 p1 c0 {2,T}
+2 C u0 p0 c0 {1,T} {3,S}
+3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+
+CH3X
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 X u0 p0 c0 {1,S}
+
+NCX
+1 N u0 p1 c0 {2,T}
+2 C u0 p0 c0 {1,T} {3,S}
+3 X u0 p0 c0 {2,S}
+
+HX
+1 H u0 p0 c0 {2,S}
+2 X u0 p0 c0 {1,S}
+
+CH2CNX
+1 C u0 p0 c0 {2,S} {3,S} {4,D}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 C u0 p0 c0 {1,D} {5,D}
+5 N u0 p1 c0 {4,D} {6,S}
+6 X u0 p0 c0 {5,S}
+
+LiOCOOCH2CH2X
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 O u0 p2 c0 {3,D}
+5 O u0 p2 c0 {3,S} {6,S}
+6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+7 H u0 p0 c0 {6,S}
+8 H u0 p0 c0 {6,S}
+9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S}
+10 H u0 p0 c0 {9,S}
+11 H u0 p0 c0 {9,S}
+12 X u0 p0 c0 {9,S}
+
+LiOCH2CH2X
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+7 H u0 p0 c0 {6,S}
+8 H u0 p0 c0 {6,S}
+9 X u0 p0 c0 {6,S}
+
+CO2
+1 O u0 p2 c0 {2,D}
+2 C u0 p0 c0 {1,D} {3,D}
+3 O u0 p2 c0 {2,D}
+
+C2H4
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+LiOCOOX
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 O u0 p2 c0 {3,D}
+5 O u0 p2 c0 {3,S} {6,S}
+6 X u0 p0 c0 {5,S}
+
+LiOX
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 X u0 p0 c0 {2,S}
+
+LiOCOOCH2CH2OCOOLi
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 O u0 p2 c0 {3,D}
+5 O u0 p2 c0 {3,S} {6,S}
+6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+7 H u0 p0 c0 {6,S}
+8 H u0 p0 c0 {6,S}
+9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S}
+10 H u0 p0 c0 {9,S}
+11 H u0 p0 c0 {9,S}
+12 O u0 p2 c0 {9,S} {13,S}
+13 C u0 p0 c0 {12,S} {14,D} {15,S}
+14 O u0 p2 c0 {13,D}
+15 O u0 p2 c0 {13,S} {16,S}
+16 Li u0 p0 c0 {15,S}
+
+XOCOOX
+1 X u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 O u0 p2 c0 {3,D}
+5 O u0 p2 c0 {3,S} {6,S}
+6 X u0 p0 c0 {5,S}
+
+OX
+1 O u0 p2 c0 {2,D}
+2 X u0 p0 c0 {1,D}
+
+LiNCCH3X
+1 Li u0 p0 c0 {2,S}
+2 N u0 p1 c0 {1,S} {3,D}
+3 C u0 p0 c0 {2,D} {4,S} {5,S}
+4 X u0 p0 c0 {3,S}
+5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+6 H u0 p0 c0 {5,S}
+7 H u0 p0 c0 {5,S}
+8 H u0 p0 c0 {5,S}
+
+LiNX
+1 Li u0 p0 c0 {2,S}
+2 N u0 p1 c0 {1,S} {3,D}
+3 X u0 p0 c0 {2,D}
+
+CH3CX
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 C u0 p0 c0 {1,S} {6,T}
+6 X u0 p0 c0 {5,T}
+
+
+
+
diff --git a/input/kinetics/libraries/LithiumSurface/reactions.py b/input/kinetics/libraries/LithiumSurface/reactions.py
new file mode 100644
index 0000000000..aa6e6372ea
--- /dev/null
+++ b/input/kinetics/libraries/LithiumSurface/reactions.py
@@ -0,0 +1,98 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "LithiumSurface"
+shortDesc = u""
+longDesc = u"""
+Reactions calculated with BEEF-vdW on Libcc110 with Pynta
+"""
+
+
+# entry(
+# index = 1,
+# label = "NCCH3 + X + X <=> CH3X + NCX",
+# kinetics = SurfaceArrhenius(A=(7.21071e-50,'m^5/(molecules^2*s)'), n=2.61372, Ea=(-81.9951,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'),
+# Tmax=(2500,'K'),
+# comment="""Fitted to 50 data points; dA = *|/ 1.09361, dn = +|- 0.0113301, dEa = +|- 0.0787021 kJ/mol"""),
+# shortDesc = u"""""",
+# longDesc = u"""""",
+# metal = "Li",
+# facet = "110",
+# )
+
+# entry(
+# index = 2,
+# label = "NCCH3 + X + X <=> HX + CH2CNX",
+# kinetics = SurfaceArrhenius(A=(2.07084e-51,'m^5/(molecules^2*s)'), n=3.09905, Ea=(-37.6145,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'),
+# comment="""Fitted to 50 data points; dA = *|/ 1.1121, dn = +|- 0.0134532, dEa = +|- 0.0934501 kJ/mol"""),
+# shortDesc = u"""note this was not a target reaction NCCH3 + Li + Li => HX + NCCH2X was targetted and resulting in three TSs for this reaction""",
+# longDesc = u"""""",
+# metal = "Li",
+# facet = "110",
+# )
+
+entry(
+ index = 3,
+ label = "LiOCOOCH2CH2X <=> CO2 + LiOCH2CH2X",
+ kinetics = SurfaceArrhenius(A=(2.66452e+11,'s^-1'), n=1.27462, Ea=(70.1461,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'),
+ comment="""Fitted to 50 data points; dA = *|/ 1.11209, dn = +|- 0.0134516, dEa = +|- 0.0934388 kJ/mol"""),
+ shortDesc = u"""""",
+ longDesc = u"""""",
+ metal = "Li",
+ facet = "110",
+)
+
+entry(
+ index = 4,
+ label = "LiOCOOCH2CH2X + X <=> C2H4 + LiOCOOX + X",
+ kinetics = SurfaceArrhenius(A=(3.5183e-07,'m^2/(molecule*s)'), n=0.128046, Ea=(-11.0304,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'),
+ comment="""Fitted to 50 data points; dA = *|/ 1.05314, dn = +|- 0.00655564, dEa = +|- 0.0455374 kJ/mol"""),
+ shortDesc = u"""""",
+ longDesc = u"""""",
+ metal = "Li",
+ facet = "110",
+)
+
+entry(
+ index = 5,
+ label = "LiOCOOX + X <=> CO2 + LiOX + X",
+ kinetics = SurfaceArrhenius(A=(3.5183e-07,'m^2/(molecule*s)'), n=0.128046, Ea=(-11.0304,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'),
+ comment="""Fitted to 50 data points; dA = *|/ 1.05314, dn = +|- 0.00655564, dEa = +|- 0.0455374 kJ/mol"""),
+ shortDesc = u"""""",
+ longDesc = u"""""",
+ metal = "Li",
+ facet = "110",
+)
+
+# entry(
+# index = 6,
+# label = "LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X",
+# kinetics = SurfaceArrhenius(A=(7.76425e-10,'m^2/(molecule*s)'), n=1.17184, Ea=(224.131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'),
+# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""),
+# shortDesc = u"""""",
+# longDesc = u"""""",
+# metal = "Li",
+# facet = "110",
+# )
+
+entry(
+ index = 7,
+ label = "XOCOOX <=> CO2 + OX + X",
+ kinetics = SurfaceArrhenius(A=(1.10312e+12,'s^-1'), n=0.682037, Ea=(95.3188,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'),
+ comment="""Fitted to 50 data points; dA = *|/ 1.2104, dn = +|- 0.0241775, dEa = +|- 0.167944 kJ/mol"""),
+ shortDesc = u"""""",
+ longDesc = u"""""",
+ metal = "Li",
+ facet = "110",
+)
+
+entry(
+ index = 8,
+ label = "LiNCCH3X + X <=> LiNX + CH3CX",
+ kinetics = SurfaceArrhenius(A=(7.71978e-11,'m^2/(molecule*s)'), n=1.32625, Ea=(170.986,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'),
+ comment="""Fitted to 50 data points; dA = *|/ 1.03899, dn = +|- 0.00484281, dEa = +|- 0.0336396 kJ/mol"""),
+ shortDesc = u"""""",
+ longDesc = u"""""",
+ metal = "Li",
+ facet = "110",
+)
\ No newline at end of file
diff --git a/input/kinetics/libraries/LithiumSurfaceAnalogy/dictionary.txt b/input/kinetics/libraries/LithiumSurfaceAnalogy/dictionary.txt
new file mode 100644
index 0000000000..d32bf18df8
--- /dev/null
+++ b/input/kinetics/libraries/LithiumSurfaceAnalogy/dictionary.txt
@@ -0,0 +1,176 @@
+
+X
+1 X u0 p0 c0
+
+NCCH3
+1 N u0 p1 c0 {2,T}
+2 C u0 p0 c0 {1,T} {3,S}
+3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 H u0 p0 c0 {3,S}
+
+CH3X
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 X u0 p0 c0 {1,S}
+
+NCX
+1 N u0 p1 c0 {2,T}
+2 C u0 p0 c0 {1,T} {3,S}
+3 X u0 p0 c0 {2,S}
+
+HX
+1 H u0 p0 c0 {2,S}
+2 X u0 p0 c0 {1,S}
+
+CH2CNX
+1 C u0 p0 c0 {2,S} {3,S} {4,D}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 C u0 p0 c0 {1,D} {5,D}
+5 N u0 p1 c0 {4,D} {6,S}
+6 X u0 p0 c0 {5,S}
+
+LiOCOOCH2CH2X
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 O u0 p2 c0 {3,D}
+5 O u0 p2 c0 {3,S} {6,S}
+6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+7 H u0 p0 c0 {6,S}
+8 H u0 p0 c0 {6,S}
+9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S}
+10 H u0 p0 c0 {9,S}
+11 H u0 p0 c0 {9,S}
+12 X u0 p0 c0 {9,S}
+
+LiOCH2CH2X
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
+4 H u0 p0 c0 {3,S}
+5 H u0 p0 c0 {3,S}
+6 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+7 H u0 p0 c0 {6,S}
+8 H u0 p0 c0 {6,S}
+9 X u0 p0 c0 {6,S}
+
+CO2
+1 O u0 p2 c0 {2,D}
+2 C u0 p0 c0 {1,D} {3,D}
+3 O u0 p2 c0 {2,D}
+
+C2H4
+1 C u0 p0 c0 {2,D} {3,S} {4,S}
+2 C u0 p0 c0 {1,D} {5,S} {6,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+
+LiOCOOX
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 O u0 p2 c0 {3,D}
+5 O u0 p2 c0 {3,S} {6,S}
+6 X u0 p0 c0 {5,S}
+
+LiOX
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 X u0 p0 c0 {2,S}
+
+LiOCOOCH2CH2OCOOLi
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 O u0 p2 c0 {3,D}
+5 O u0 p2 c0 {3,S} {6,S}
+6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+7 H u0 p0 c0 {6,S}
+8 H u0 p0 c0 {6,S}
+9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S}
+10 H u0 p0 c0 {9,S}
+11 H u0 p0 c0 {9,S}
+12 O u0 p2 c0 {9,S} {13,S}
+13 C u0 p0 c0 {12,S} {14,D} {15,S}
+14 O u0 p2 c0 {13,D}
+15 O u0 p2 c0 {13,S} {16,S}
+16 Li u0 p0 c0 {15,S}
+
+XOCOOX
+1 X u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 O u0 p2 c0 {3,D}
+5 O u0 p2 c0 {3,S} {6,S}
+6 X u0 p0 c0 {5,S}
+
+OX
+1 O u0 p2 c0 {2,D}
+2 X u0 p0 c0 {1,D}
+
+LiNCCH3X
+1 Li u0 p0 c0 {2,S}
+2 N u0 p1 c0 {1,S} {3,D}
+3 C u0 p0 c0 {2,D} {4,S} {5,S}
+4 X u0 p0 c0 {3,S}
+5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S}
+6 H u0 p0 c0 {5,S}
+7 H u0 p0 c0 {5,S}
+8 H u0 p0 c0 {5,S}
+
+LiNX
+1 Li u0 p0 c0 {2,S}
+2 N u0 p1 c0 {1,S} {3,D}
+3 X u0 p0 c0 {2,D}
+
+CH3CX
+1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
+2 H u0 p0 c0 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 C u0 p0 c0 {1,S} {6,T}
+6 X u0 p0 c0 {5,T}
+
+LiOCOOCH2CH2CH2CH2OCOOLi
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 O u0 p2 c0 {3,D}
+5 O u0 p2 c0 {3,S} {6,S}
+6 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S}
+7 H u0 p0 c0 {6,S}
+8 H u0 p0 c0 {6,S}
+9 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S}
+10 H u0 p0 c0 {9,S}
+11 H u0 p0 c0 {9,S}
+12 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S}
+13 H u0 p0 c0 {12,S}
+14 H u0 p0 c0 {12,S}
+15 C u0 p0 c0 {12,S} {16,S} {17,S} {18,S}
+16 H u0 p0 c0 {15,S}
+17 H u0 p0 c0 {15,S}
+18 O u0 p2 c0 {15,S} {19,S}
+19 C u0 p0 c0 {18,S} {20,D} {21,S}
+20 O u0 p2 c0 {19,D}
+21 O u0 p2 c0 {19,S} {22,S}
+22 Li u0 p0 c0 {21,S}
+
+LiOCOOOCOOLi
+1 Li u0 p0 c0 {2,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 C u0 p0 c0 {2,S} {4,D} {5,S}
+4 O u0 p2 c0 {3,D}
+5 O u0 p2 c0 {3,S} {6,S}
+6 O u0 p2 c0 {5,S} {7,S}
+7 C u0 p0 c0 {6,S} {8,D} {9,S}
+8 O u0 p2 c0 {7,D}
+9 O u0 p2 c0 {7,S} {10,S}
+10 Li u0 p0 c0 {9,S}
+
diff --git a/input/kinetics/libraries/LithiumSurfaceAnalogy/reactions.py b/input/kinetics/libraries/LithiumSurfaceAnalogy/reactions.py
new file mode 100644
index 0000000000..a19251b9db
--- /dev/null
+++ b/input/kinetics/libraries/LithiumSurfaceAnalogy/reactions.py
@@ -0,0 +1,30 @@
+#!/usr/bin/env python
+# encoding: utf-8
+
+name = "LithiumSurfaceAnalogy"
+shortDesc = u""
+longDesc = u"""
+Analogies to Reactions calculated with BEEF-vdW on Libcc110 with Pynta
+"""
+
+#CFG: O2 is a special case: we need to treat it separately
+# reverse of R10
+# entry(
+# index = 1,
+# label = "LiOCOOCH2CH2X + LiOCOOCH2CH2X <=> LiOCOOCH2CH2CH2CH2OCOOLi + X + X",
+# kinetics = SurfaceArrhenius(A=(7.76425e-10,'m^2/(molecule*s)'), n=1.17184, Ea=(224.131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'),
+# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""),
+# shortDesc = u"""analogy to LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X""",
+# longDesc = u"""""",
+# metal = "Li",
+# )
+
+# entry(
+# index = 2,
+# label = "LiOCOOX + LiOCOOX <=> LiOCOOOCOOLi + X + X",
+# kinetics = SurfaceArrhenius(A=(7.76425e-10,'m^2/(molecule*s)'), n=1.17184, Ea=(224.131,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2500,'K'),
+# comment="""Fitted to 50 data points; dA = *|/ 1.05424, dn = +|- 0.00668821, dEa = +|- 0.0464584 kJ/mol"""),
+# shortDesc = u"""analogy to LiOCOOCH2CH2X + LiOCOOX <=> LiOCOOCH2CH2OCOOLi + X + X""",
+# longDesc = u"""""",
+# metal = "Li",
+# )
\ No newline at end of file
diff --git a/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py b/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py
index fcb283e5f3..8dcb3fe7db 100644
--- a/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py
+++ b/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py
@@ -33,20 +33,20 @@
#CFG: O2 is a special case: we need to treat it separately
# reverse of R10
-# entry(
-# index = 2,
-# label = "O2 + Pt + Pt <=> OX + OX",
-# kinetics = SurfaceArrhenius(
-# A=(1.89E21, 'cm^5/(mol^2*s)'),
-# n = -0.5,
-# Ea=(0.0, 'J/mol'),
-# Tmin = (200, 'K'),
-# Tmax = (3000, 'K'),
-# ),
-# shortDesc = u"""Default""",
-# longDesc = u"""R2""",
-# metal = "Pt",
-# )
+entry(
+ index = 2,
+ label = "O2 + Pt + Pt <=> OX + OX",
+ kinetics = SurfaceArrhenius(
+ A=(1.89E21, 'cm^5/(mol^2*s)'),
+ n = -0.5,
+ Ea=(0.0, 'J/mol'),
+ Tmin = (200, 'K'),
+ Tmax = (3000, 'K'),
+ ),
+ shortDesc = u"""Default""",
+ longDesc = u"""R2""",
+ metal = "Pt",
+)
# reverse of R34
# entry(
@@ -163,22 +163,22 @@
# )
#endothermic - reverse of R2
-entry(
- index = 10,
- label = "OX + OX <=> Pt + Pt + O2",
- kinetics = SurfaceArrhenius(
- A=(3.7E17, 'm^2/(mol*s)'),
- n = 0,
- Ea=(278700.0, 'J/mol'),
- Tmin = (200, 'K'),
- Tmax = (3000, 'K'),
- coverage_dependence = {'OX': {'a': 0.0, 'm': 0.0, 'E': (-188280, 'J/mol')}},
- ),
- shortDesc = u"""Default""",
- longDesc = u"""R10. Ea raised from 235.5 to 278.7 kJ/mol to match
- endothermicity of reaction.""",
- metal = "Pt",
-)
+# entry(
+# index = 10,
+# label = "OX + OX <=> Pt + Pt + O2",
+# kinetics = SurfaceArrhenius(
+# A=(3.7E17, 'm^2/(mol*s)'),
+# n = 0,
+# Ea=(278700.0, 'J/mol'),
+# Tmin = (200, 'K'),
+# Tmax = (3000, 'K'),
+# coverage_dependence = {'OX': {'a': 0.0, 'm': 0.0, 'E': (-188280, 'J/mol')}},
+# ),
+# shortDesc = u"""Default""",
+# longDesc = u"""R10. Ea raised from 235.5 to 278.7 kJ/mol to match
+# endothermicity of reaction.""",
+# metal = "Pt",
+# )
#endothermic - reverse of R6
#entry(
diff --git a/input/kinetics/libraries/primaryH2O2/reactions.py b/input/kinetics/libraries/primaryH2O2/reactions.py
index d647fd7df3..76a55629ec 100644
--- a/input/kinetics/libraries/primaryH2O2/reactions.py
+++ b/input/kinetics/libraries/primaryH2O2/reactions.py
@@ -5,487 +5,514 @@
shortDesc = u"primaryH2O2"
longDesc = u"""
Based on:
+[Baulch2005] D.L. Baulch, C.T. Bowman, C.J. Cobos, R.A. Cox, Th. Just, J.A. Kerr, M.J. Pilling, D. Stocker, J. Troe,
+ W. Tsang, R.W. Walker, J. Warnatz, J. Phys. Chem. Ref. Data, 2005, 34, 757-1397, doi: 10.1063/1.1748524
+[Hosein2007] M.S. Hosein, S. Vahid, Bull. Chem. Soc. Jpn., 2007, 80(10), 1901-1913, doi: 10.1246/bcsj.80.1901
+[Klippenstein2022] S.J. Klippenstein, R. Sivaramakrishnan, U. Burke, K.P. Somers, H.J. Curran, L. Cai, H. Pitsch,
+ M. Pelucchi, T. Faravelli, P. Glarborg, "HO2 + HO2: High level theory and the role of singlet channels",
+ Combustion and Flame 2022, 243, 111975, doi: 10.1016/j.combustflame.2021.111975
[Konnov2015] A.A. Konnov, "On the role of excited species in hydrogen combustion", Combustion and Flame 2015,
-162, 3755-3772, DOI: 10.1016/j.combustflame.2015.07.014
+ 162, 3755-3772, doi: 10.1016/j.combustflame.2015.07.014
[Konnov2019] A.A. Konnov, "Yet another kinetic mechanism for hydrogen combustion", Combustion and Flame 2019,
-203, 14-22, DOI: 10.1016/j.combustflame.2019.01.032
+ 203, 14-22, doi: 10.1016/j.combustflame.2019.01.032
+[Tsang1986] W. Tsang, R.F. Hampson, "Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds",
+ Journal of Physical and Chemical Reference Data, 1986, 15, 1087–1279, doi: 10.1063/1.555759
"""
entry(
- index = 1,
- label = "H + H <=> H2",
- kinetics = ThirdBody(
+ index=1,
+ label="H + H <=> H2",
+ kinetics=ThirdBody(
arrheniusLow=Arrhenius(A=(7e+17, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.0, Ea=(0, 'cal/mol'), T0=(1, 'K'),
Tmin=(77, 'K'), Tmax=(5000, 'K')),
efficiencies={'[Ar]': 0.0, '[He]': 0.0, 'N#N': 0.0, '[H]': 0.0, '[H][H]': 0.0, '[O][O]': 0.0, 'O': 14.3}),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1a""",
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 1a""",
)
entry(
- index = 2,
- label = "H + H + O2 <=> H2 + O2",
- kinetics = Arrhenius(A=(8.80e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
- Tmax=(3000, 'K')),
- shortDesc = u"""[Konnov2019]""",
- longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 1""",
+ index=2,
+ label="H + H + O2 <=> H2 + O2",
+ kinetics=Arrhenius(A=(8.80e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
+ Tmax=(3000, 'K')),
+ shortDesc=u"""[Konnov2019]""",
+ longDesc=u"""Table 1, Reaction 1""",
)
entry(
- index = 3,
- label = "H2 + Ar <=> H + H + Ar",
- kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')),
- shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
+ index=3,
+ label="H2 + Ar <=> H + H + Ar",
+ kinetics=Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Tsang1986]""",
)
entry(
- index = 4,
- label = "H2 + He <=> H + H + He",
- kinetics = Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0 = (1, 'K')),
- shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
+ index=4,
+ label="H2 + He <=> H + H + He",
+ kinetics=Arrhenius(A=(5.84e+18, 'cm^3/(mol*s)'), n=-1.10, Ea=(104380, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Tsang1986]""",
)
entry(
- index = 5,
- label = "H + H + H2 <=> H2 + H2",
- kinetics = Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)', '*|/', 2.5),n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K'),
- Tmin=(50, 'K'), Tmax=(5000, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1b""",
+ index=5,
+ label="H + H + H2 <=> H2 + H2",
+ kinetics=Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)', '*|/', 2.5), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K'),
+ Tmin=(50, 'K'), Tmax=(5000, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 1b""",
)
entry(
- index = 6,
- label = "H + H + N2 <=> H2 + N2",
- kinetics = Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)', '*|/', 3.2), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K'),
- Tmin=(77, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1c""",
+ index=6,
+ label="H + H + N2 <=> H2 + N2",
+ kinetics=Arrhenius(A=(5.4e+18, 'cm^6/(mol^2*s)', '*|/', 3.2), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K'),
+ Tmin=(77, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1c""",
)
entry(
- index = 7,
- label = "H + H + H <=> H2 + H",
- kinetics = Arrhenius(A=(3.2e+15, 'cm^6/(mol^2*s)', '*|/', 3.2), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(50, 'K'),
- Tmax=(5000, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 1d""",
+ index=7,
+ label="H + H + H <=> H2 + H",
+ kinetics=Arrhenius(A=(3.2e+15, 'cm^6/(mol^2*s)', '*|/', 3.2), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(50, 'K'),
+ Tmax=(5000, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 1d""",
)
entry(
- index = 8,
- label = "H + O2 + H <=> OH + OH",
- kinetics = Arrhenius(A=(4.00e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
- Tmax=(3000, 'K')),
- shortDesc = u"""[Konnov2019]""",
- longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 2""",
+ index=8,
+ label="H + O2 + H <=> OH + OH",
+ kinetics=Arrhenius(A=(4.00e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
+ Tmax=(3000, 'K')),
+ shortDesc=u"""[Konnov2019]""",
+ longDesc=u"""Table 1, Reaction 2""",
)
entry(
- index = 9,
- label = "O + H <=> OH",
- kinetics = ThirdBody(
+ index=9,
+ label="O + H <=> OH",
+ kinetics=ThirdBody(
arrheniusLow=Arrhenius(A=(6.75e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(2950, 'K'),
- Tmax=(3700, 'K')),
- efficiencies={'O': 5.0, '[H][H]': 2.5, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75, '[O][O]': 0.0}),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 3
- The efficiency for H2O was taken from Konnov 2015, other collider efficiencies were taken from Curran 10.1016/j.combustflame.2015.09.014
- Note that in the Curran library th efficiency for O2 was 12, her for consistency we remain with
- the Konnov recommendation of collision efficiency for O2 of 5.
- """,
+ Tmax=(3700, 'K')),
+ efficiencies={'O': 5.0, '[H][H]': 2.5, '[C-]#[O+]': 1.9, 'O=C=O': 3.8, '[Ar]': 0.75, '[He]': 0.75,
+ '[O][O]': 0.0}),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""
+Table 1, Reaction 3
+The efficiency for H2O was taken from Konnov 2015, other collider efficiencies were taken from Curran 10.1016/j.combustflame.2015.09.014
+Note that in the Curran library th efficiency for O2 was 12, her for consistency we remain with
+the Konnov recommendation of collision efficiency for O2 of 5.
+""",
)
entry(
- index = 10,
- label = "H + O + O2 <=> OH + O2",
- kinetics = Arrhenius(A=(7.35e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
- Tmax=(3000, 'K')),
- shortDesc = u"""[Konnov2019]""",
- longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 3""",
+ index=10,
+ label="H + O + O2 <=> OH + O2",
+ kinetics=Arrhenius(A=(7.35e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
+ Tmax=(3000, 'K')),
+ shortDesc=u"""[Konnov2019]""",
+ longDesc=u"""Table 1, Reaction 3""",
)
entry(
- index = 11,
- label = "H2O <=> H + OH",
- kinetics = ThirdBody(
- arrheniusLow=Arrhenius( A=(6.06e+27, 'cm^3/(mol*s)'), n=-3.312, Ea=(120770, 'cal/mol'), T0=(1, 'K'),
- Tmin=(300, 'K'), Tmax=(3400, 'K')),
+ index=11,
+ label="H2O <=> H + OH",
+ kinetics=ThirdBody(
+ arrheniusLow=Arrhenius(A=(6.06e+27, 'cm^3/(mol*s)'), n=-3.312, Ea=(120770, 'cal/mol'), T0=(1, 'K'),
+ Tmin=(300, 'K'), Tmax=(3400, 'K')),
efficiencies={'N#N': 2.0, 'O': 0.0, '[H][H]': 3.0, '[He]': 1.1, '[O][O]': 0.0, '[C-]#[O+]': 1.9, 'O=C=O': 3.8}),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4a
- Note that in Konnov2015 the collision efficiency for O2 was 1.5, but Konnov2019 updated the rate
- for the specific collider (see reaction index 13). THerefore, an efficiency of 0 was given here for O2.""",
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 4a
+Note that in Konnov2015 the collision efficiency for O2 was 1.5, but Konnov2019 updated the rate
+for the specific collider (see reaction index 13). THerefore, an efficiency of 0 was given here for O2.
+""",
)
entry(
- index = 12,
- label = "H2O + H2O <=> H + OH + H2O",
- kinetics = Arrhenius(A=(1e+26, 'cm^3/(mol*s)'), n=-2.44, Ea=(120160, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
- Tmax=(3400, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 4b
- Originally from Srinivasan and Michael, Int. J. Chem. Kinetic 38 (2006)""",
+ index=12,
+ label="H2O + H2O <=> H + OH + H2O",
+ kinetics=Arrhenius(A=(1e+26, 'cm^3/(mol*s)'), n=-2.44, Ea=(120160, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
+ Tmax=(3400, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""
+Table 1, Reaction 4b
+Originally from Srinivasan and Michael, Int. J. Chem. Kinetic 38 (2006)
+""",
)
entry(
- index = 13,
- label = "H + OH + O2 <=> H2O + O2",
- kinetics = Arrhenius(A=(2.56e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
- Tmax=(3000, 'K')),
- shortDesc = u"""[Konnov2019]""",
- longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 4""",
+ index=13,
+ label="H + OH + O2 <=> H2O + O2",
+ kinetics=Arrhenius(A=(2.56e+22, 'cm^6/(mol^2*s)', '*|/', 2), n=-1.835, Ea=(800, 'cal/mol'), Tmin=(300, 'K'),
+ Tmax=(3000, 'K')),
+ shortDesc=u"""[Konnov2019]""",
+ longDesc=u"""Table 1, Reaction 4""",
)
entry(
- index = 14,
- label = "H + O2 <=> HO2",
- kinetics = Troe(
- arrheniusHigh = Arrhenius(A=(4.66e+12, 'cm^3/(mol*s)', '*|/', 1.2), n=0.44, Ea=(0, 'cal/mol'), Tmin=(300, 'K'),
- Tmax=(2000, 'K')),
- arrheniusLow = Arrhenius(A=(1.225e+19, 'cm^6/(mol^2*s)', '*|/', 1.2), n=-1.2, Ea=(0.0, 'cal/mol'),
- Tmin=(1000, 'K'), Tmax=(1430, 'K')), T3=(1752, 'K'), T1=(1e-10, 'K'), T2=(1e+30, 'K'),
- efficiencies = {'[H][H]': 1.5, 'O=C=O': 3.61, '[He]': 0.57, '[Ar]': 0.72, 'O': 16.6},),
- shortDesc = u"""[Konnov2019]""",
- longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 6
- The value of T3 was calculated with the first factor of the Lindemann model and an Fcent
- value of 0.5 specified in the Konnov 2019 paper.""",
+ index=14,
+ label="H + O2 <=> HO2",
+ kinetics=Troe(
+ arrheniusHigh=Arrhenius(A=(4.66e+12, 'cm^3/(mol*s)', '*|/', 1.2), n=0.44, Ea=(0, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ arrheniusLow=Arrhenius(A=(1.225e+19, 'cm^6/(mol^2*s)', '*|/', 1.2), n=-1.2, Ea=(0.0, 'cal/mol'), Tmin=(1000, 'K'), Tmax=(1430, 'K')),
+ T1=(1e-10, 'K'), T2=(1e+30, 'K'), T3=(1752, 'K'),
+ efficiencies={'[H][H]': 1.5, 'O=C=O': 3.61, '[He]': 0.57, '[Ar]': 0.72, 'O': 16.6}, ),
+ shortDesc=u"""[Konnov2019]""",
+ longDesc=u"""
+Table 1, Reaction 6
+The value of T3 was calculated with the first factor of the Lindemann model and an Fcent
+value of 0.5 specified in the Konnov 2019 paper.
+""",
)
entry(
- index = 15,
- label = "H + O2 <=> OH + O",
- kinetics = Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K'), Tmin=(1100, 'K'),
- Tmax=(3370, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 8
- Originally based on Hong et al., Proc. Comb. Inst. 33:309-316 (2011)""",
+ index=15,
+ label="H + O2 <=> OH + O",
+ kinetics=Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K'), Tmin=(1100, 'K'),
+ Tmax=(3370, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""
+Table 1, Reaction 8
+Originally based on Hong et al., Proc. Comb. Inst. 33:309-316 (2011)
+""",
)
entry(
- index = 16,
- label = "OH + OH <=> H2O + O",
- kinetics = Arrhenius(A=(2.668e+06,'cm^3/(mol*s)', '*|/', 1.4), n=1.82, Ea=(-1647, 'cal/mol'), T0=(1, 'K'),
- Tmin=(200, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Konnov2019]""",
- longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 5""",
+ index=16,
+ label="OH + OH <=> H2O + O",
+ kinetics=Arrhenius(A=(2.668e+06, 'cm^3/(mol*s)', '*|/', 1.4), n=1.82, Ea=(-1647, 'cal/mol'), T0=(1, 'K'),
+ Tmin=(200, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Konnov2019]""",
+ longDesc=u"""Table 1, Reaction 5""",
)
entry(
- index = 17,
- label = "OH + HO2 <=> H2O + O2",
- kinetics = Arrhenius(A=(2.14e+06, 'cm^3/(mol*s)', '*|/', 2), n=1.65, Ea = (2180, 'cal/mol'), Tmin=(200, 'K'),
- Tmax=(2500, 'K')),
- shortDesc = u"""[Konnov2019]""",
- longDesc = u"""Konnov (2019) https://doi.org/10.1016/j.combustflame.2019.01.032, Table 1, Reaction 7""",
+ index=17,
+ label="OH + HO2 <=> H2O + O2",
+ kinetics=Arrhenius(A=(2.14e+06, 'cm^3/(mol*s)', '*|/', 2), n=1.65, Ea=(2180, 'cal/mol'), Tmin=(200, 'K'),
+ Tmax=(2500, 'K')),
+ shortDesc=u"""[Konnov2019]""",
+ longDesc=u"""Table 1, Reaction 7""",
)
entry(
- index = 18,
- label = "O + O <=> O2",
- kinetics = ThirdBody(
+ index=18,
+ label="O + O <=> O2",
+ kinetics=ThirdBody(
arrheniusLow=Arrhenius(A=(1e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
- Tmax=(5000, 'K')),
+ Tmax=(5000, 'K')),
efficiencies={'[Ar]': 0.0, '[He]': 0.0, 'N#N': 2.0, '[N]=O': 2.0, '[N]': 2.0, 'O': 5.0, '[O-][O+]=O': 8.0,
'[O]': 28.8, '[O][O]': 8.0}),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 2""",
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 2""",
)
entry(
- index = 19,
- label = "O + O + Ar <=> O2 + Ar",
- kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')),
- shortDesc = u"""Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
+ index=19,
+ label="O + O + Ar <=> O2 + Ar",
+ kinetics=Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Tsang1986]""",
)
entry(
- index = 20,
- label = "O + O + He <=> O2 + He",
- kinetics = Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0 = (1, 'K')),
- shortDesc = u"""Tsang and Hampson J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
+ index=20,
+ label="O + O + He <=> O2 + He",
+ kinetics=Arrhenius(A=(1.886e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(-1788, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Tsang1986]""",
)
entry(
- index = 21,
- label = "H2O + O <=> H + HO2",
- kinetics = Arrhenius(A=(2.2e+08, 'cm^3/(mol*s)'), n=2, Ea=(61600, 'cal/mol'), T0=(1, 'K'), Tmin=(1500, 'K'),
- Tmax=(4000, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 13""",
+ index=21,
+ label="H2O + O <=> H + HO2",
+ kinetics=Arrhenius(A=(2.2e+08, 'cm^3/(mol*s)'), n=2, Ea=(61600, 'cal/mol'), T0=(1, 'K'), Tmin=(1500, 'K'),
+ Tmax=(4000, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 13""",
)
entry(
- index = 22,
- label = "H2O + OH <=> H2 + HO2",
- kinetics = Arrhenius(A=(7.9e+09, 'cm^3/(mol*s)'), n=0.43, Ea=(71700, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X22""",
+ index=22,
+ label="H2O + OH <=> H2 + HO2",
+ kinetics=Arrhenius(A=(7.9e+09, 'cm^3/(mol*s)'), n=0.43, Ea=(71700, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 2, Reaction X22""",
)
entry(
- index = 23,
- label = "H2O2 <=> OH + OH",
- kinetics = Troe(
- arrheniusHigh=Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48750, 'cal/mol'), T0=(1, 'K'),
- Tmin=(500, 'K'), Tmax=(1500, 'K')),
- arrheniusLow=Arrhenius(A=(2.49e+24, 'cm^3/(mol*s)'), n=-2.3, Ea=(48750, 'cal/mol'), T0=(1, 'K'),
- Tmin=(500, 'K'), Tmax=(1500, 'K')),
- alpha=0.42,
- T3=(1e+30, 'K'),
- T1=(1e+30, 'K'),
+ index=23,
+ label="H2O2 <=> OH + OH",
+ kinetics=Troe(
+ arrheniusHigh=Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48750, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1500, 'K')),
+ arrheniusLow=Arrhenius(A=(2.49e+24, 'cm^3/(mol*s)'), n=-2.3, Ea=(48750, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1500, 'K')),
+ alpha=0.42, T3=(1e+30, 'K'), T1=(1e+30, 'K'),
efficiencies={'N#N': 1.5, 'O': 7.5, 'OO': 7.7, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2, '[C-]#[O+]': 2.8,
'O=C=O': 1.6, }),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 6""",
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 6""",
)
entry(
- index = 24,
- label = "H2O2 + H <=> HO2 + H2",
- kinetics = Arrhenius(A=(5.02e+06, 'cm^3/(mol*s)'), n=2.07, Ea=(4300, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2400, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 17""",
+ index=24,
+ label="H2O2 + H <=> HO2 + H2",
+ kinetics=Arrhenius(A=(5.02e+06, 'cm^3/(mol*s)'), n=2.07, Ea=(4300, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2400, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 17""",
)
entry(
- index = 25,
- label = "H2O2 + H <=> H2O + OH",
- kinetics = Arrhenius(A=(2.03e+07, 'cm^3/(mol*s)'), n=2.02, Ea=(2620, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2400, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 18""",
+ index=25,
+ label="H2O2 + H <=> H2O + OH",
+ kinetics=Arrhenius(A=(2.03e+07, 'cm^3/(mol*s)'), n=2.02, Ea=(2620, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2400, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 18""",
)
entry(
- index = 26,
- label = "H2O2 + O <=> HO2 + OH",
- kinetics = Arrhenius(A=(9.55e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 19
- Originally from Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)""",
+ index=26,
+ label="H2O2 + O <=> HO2 + OH",
+ kinetics=Arrhenius(A=(9.55e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""
+Table 1, Reaction 19
+Originally from Tsang and Hampson, J. Phys. Chem. Ref. Data, 15:1087 (1986)
+""",
)
entry(
- index = 27,
- label = "H2O2 + OH <=> HO2 + H2O",
- kinetics = MultiArrhenius(
+ index=27,
+ label="H2O2 + OH <=> HO2 + H2O",
+ kinetics=MultiArrhenius(
arrhenius=[Arrhenius(A=(1.74e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), Tmin=(280, 'K'), Tmax=(1640, 'K')),
Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7269, 'cal/mol'), T0=(1, 'K'))]),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 20
- Originally from Hong et al., J. Phys. Chem. A, 114:5718 (2010)""",
-)
-
-entry(
- index = 28,
- label = "O + H2 <=> OH + H",
- kinetics = Arrhenius(A=(50800, 'cm^3/(mol*s)'), n=2.67, Ea=(6292, 'cal/mol'), Tmin=(297, 'K'), Tmax=(2495, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 7""",
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""
+Table 1, Reaction 20
+Originally from Hong et al., J. Phys. Chem. A, 114:5718 (2010)
+""",
)
entry(
- index = 29,
- label = "H2 + OH <=> H2O + H",
- kinetics = Arrhenius(A=(2.14e+08, 'cm^3/(mol*s)'), n=1.52, Ea=(3450, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 9
- Originally based on Michael and Sutherland, J. Phys. Chem. 92:3853 (1988)""",
+ index=28,
+ label="O + H2 <=> OH + H",
+ kinetics=Arrhenius(A=(50800, 'cm^3/(mol*s)'), n=2.67, Ea=(6292, 'cal/mol'), Tmin=(297, 'K'), Tmax=(2495, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 7""",
)
entry(
- index = 30,
- label = "HO2 + O <=> OH + O2",
- kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-723.9, 'cal/mol'), Tmin=(150, 'K'), Tmax=(1600, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 11
- Originally taken from Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002)""",
+ index=29,
+ label="H2 + OH <=> H2O + H",
+ kinetics=Arrhenius(A=(2.14e+08, 'cm^3/(mol*s)'), n=1.52, Ea=(3450, 'cal/mol'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""
+ Table 1, Reaction 9
+ Originally based on Michael and Sutherland, J. Phys. Chem. 92:3853 (1988)
+ """,
)
entry(
- index = 31,
- label = "H + HO2 <=> OH + OH",
- kinetics = Arrhenius(A=(7.079e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), Tmin=(300, 'K'), Tmax=(1000, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 12
- Originally taken by Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999)""",
+ index=30,
+ label="HO2 + O <=> OH + O2",
+ kinetics=Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-723.9, 'cal/mol'), Tmin=(150, 'K'), Tmax=(1600, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""
+ Table 1, Reaction 11
+ Originally taken from Fernandez-Ramos and Varandas, J. Phys. Chem. A 106:4077-4083 (2002)
+ """,
)
entry(
- index = 32,
- label = "H2 + O2 <=> H + HO2",
- kinetics = Arrhenius(A=(740000, 'cm^3/(mol*s)'), n=2.43, Ea=(53500, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2300, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 14""",
+ index=31,
+ label="H + HO2 <=> OH + OH",
+ kinetics=Arrhenius(A=(7.079e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), Tmin=(300, 'K'), Tmax=(1000, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""
+ Table 1, Reaction 12
+ Originally taken by Mueller et al., Int. J. Chem. Kinetic. 31:113 (1999)
+ """,
)
entry(
- index = 33,
- label = "HO2 + HO2 <=> H2O2 + O2",
- duplicate = True,
- kinetics = MultiArrhenius(
- arrhenius=[Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=0, Ea=(11040, 'cal/mol'), T0=(1, 'K'),
- Tmin=(300, 'K'), Tmax=(1250, 'K')),
- Arrhenius(A=(1.94e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1409, 'cal/mol'), T0=(1, 'K'),
- Tmin=(300, 'K'), Tmax=(1250, 'K'))]),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 16.""",
+ index=32,
+ label="H2 + O2 <=> H + HO2",
+ kinetics=Arrhenius(A=(740000, 'cm^3/(mol*s)'), n=2.43, Ea=(53500, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2300, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 14""",
)
entry(
- index = 34,
- label = "HO2 + HO2 <=> H2O2 + O2",
- duplicate = True,
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(6.84e+14, 'cm^6/(mol^2*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K'))),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X6""",
+ index=33,
+ label="HO2 + HO2 <=> H2O2 + O2",
+ kinetics=Arrhenius(A=(1.93E-02, 'cm^3/(mol*s)'), n=4.12, Ea=(-9857, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Klippenstein2022]""",
+ longDesc=u"""CASPT2""",
)
entry(
- index = 35,
- label = "HO2 + HO2 <=> H2O + O3",
- kinetics = Arrhenius(A=(100, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X4""",
+ index=34,
+ label="HO2 + HO2 <=> H2O + O3",
+ kinetics=Arrhenius(A=(100, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 2, Reaction X4""",
)
entry(
- index = 36,
- label = "O2 + O <=> O3",
- kinetics = ThirdBody(
+ index=35,
+ label="O2 + O <=> O3",
+ kinetics=ThirdBody(
arrheniusLow=Arrhenius(A=(6.53e+17, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K'),
Tmin=(100, 'K'), Tmax=(1000, 'K')),
efficiencies={'[Ar]': 0.0, '[He]': 0.0, '[O-][O+]=O': 2.5, '[O]': 4.0, '[O][O]': 0.95}),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 21b""",
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 21b""",
)
entry(
- index = 37,
- label = "O2 + O + Ar <=> O3 + Ar",
- kinetics = MultiArrhenius(
+ index=36,
+ label="O2 + O + Ar <=> O3 + Ar",
+ kinetics=MultiArrhenius(
arrhenius=[Arrhenius(A=(4.29e+17, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K'),
- Tmin=(80, 'K'), Tmax=(1500, 'K')),
+ Tmin=(80, 'K'), Tmax=(1500, 'K')),
Arrhenius(A=(5.1e+21, 'cm^6/(mol^2*s)'), n=-3.2, Ea=(0, 'cal/mol'), T0=(1, 'K'),
- Tmin=(80, 'K'), Tmax=(1500, 'K'))]),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 21a""",
+ Tmin=(80, 'K'), Tmax=(1500, 'K'))]),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 21a""",
)
entry(
- index = 38,
- label = "O2 + O + He <=> O3 + He",
- kinetics = MultiArrhenius(
+ index=37,
+ label="O2 + O + He <=> O3 + He",
+ kinetics=MultiArrhenius(
arrhenius=[Arrhenius(A=(4.29e+17, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K'),
- Tmin=(80, 'K'), Tmax=(1500, 'K')),
+ Tmin=(80, 'K'), Tmax=(1500, 'K')),
Arrhenius(A=(5.1e+21, 'cm^6/(mol^2*s)'), n=-3.2, Ea=(0, 'cal/mol'), T0=(1, 'K'),
- Tmin=(80, 'K'), Tmax=(1500, 'K'))]),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Duplicated reaction of Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1,
- Reaction 21a using He as a collider instead of Ar since it is expected to behave similarly as Ar in terms
- of energy transfer.""",
+ Tmin=(80, 'K'), Tmax=(1500, 'K'))]),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""
+Duplicated reaction of Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1,
+Reaction 21a using He as a collider instead of Ar since it is expected to behave similarly as Ar in terms
+of energy transfer.
+""",
)
entry(
- index = 39,
- label = "O3 + O <=> O2 + O2",
- kinetics = Arrhenius( A=(4.82e+12, 'cm^3/(mol*s)'), n=0, Ea=(4094, 'cal/mol'), T0=(1, 'K'),
- Tmin=(200, 'K'), Tmax=(400, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 22a""",
+ index=38,
+ label="O3 + O <=> O2 + O2",
+ kinetics=Arrhenius(A=(4.82e+12, 'cm^3/(mol*s)'), n=0, Ea=(4094, 'cal/mol'), T0=(1, 'K'),
+ Tmin=(200, 'K'), Tmax=(400, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 22a""",
)
entry(
- index = 40,
- label = "O3 + H <=> OH + O2",
- kinetics = Arrhenius(A=(8.43e+13, 'cm^3/(mol*s)'), n=0, Ea=(934, 'cal/mol'), T0=(1, 'K'),
- Tmin=(200, 'K'), Tmax=(430, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 36""",
+ index=39,
+ label="O3 + H <=> OH + O2",
+ kinetics=Arrhenius(A=(8.43e+13, 'cm^3/(mol*s)'), n=0, Ea=(934, 'cal/mol'), T0=(1, 'K'),
+ Tmin=(200, 'K'), Tmax=(430, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 36""",
)
entry(
- index = 41,
- label = "O3 + H <=> O + HO2 ",
- kinetics = Arrhenius(A=(100, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X15
- Data wasn't available from konnov 2015.""",
+ index=40,
+ label="O3 + H <=> O + HO2",
+ kinetics=Arrhenius(A=(100, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""
+ Table 2, Reaction X15
+ No data was given, the rate is very low.
+ """,
)
entry(
- index = 42,
- label = "O3 + OH <=> HO2 + O2",
- kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(1870, 'cal/mol'), T0=(1, 'K'),
- Tmin=(220, 'K'), Tmax=(450, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 37""",
+ index=41,
+ label="O3 + OH <=> HO2 + O2",
+ kinetics=Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(1870, 'cal/mol'), T0=(1, 'K'),
+ Tmin=(220, 'K'), Tmax=(450, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 37""",
)
entry(
- index = 43,
- label = "O3 + HO2 <=> OH + O2 + O2",
- kinetics = Arrhenius(A=(5.85e-4, 'cm^3/(mol*s)'), n=4.57, Ea=(-1377, 'cal/mol'), T0=(1, 'K'),
- Tmin=(250, 'K'), Tmax=(340, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 1, Reaction 38""",
+ index=42,
+ label="O3 + HO2 <=> OH + O2 + O2",
+ kinetics=Arrhenius(A=(5.85e-4, 'cm^3/(mol*s)'), n=4.57, Ea=(-1377, 'cal/mol'), T0=(1, 'K'),
+ Tmin=(250, 'K'), Tmax=(340, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 1, Reaction 38""",
)
entry(
- index = 44,
- label = "O3 + H2 <=> OH + HO2",
- kinetics = Arrhenius(A=(6e+10, 'cm^3/(mol*s)'), n=0, Ea=(20000, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X18""",
+ index=43,
+ label="O3 + H2 <=> OH + HO2",
+ kinetics=Arrhenius(A=(6e+10, 'cm^3/(mol*s)'), n=0, Ea=(20000, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 2, Reaction X18""",
)
entry(
- index = 45,
- label = "H2 + O2 <=> OH + OH",
- kinetics = Arrhenius(A=(2.04e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(69155, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X1""",
+ index=44,
+ label="H2 + O2 <=> OH + OH",
+ kinetics=Arrhenius(A=(2.04e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(69155, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 2, Reaction X1""",
)
entry(
- index = 46,
- label = "H2 + O2 <=> O + H2O",
- kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(69545, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X2""",
+ index=45,
+ label="H2 + O2 => O + H2O",
+ reversible = False,
+ kinetics=Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(69545, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 2, Reaction X2""",
)
entry(
- index = 47,
- label = "H2 + O2 + O2 <=> HO2 + HO2",
- kinetics = Arrhenius(A=(2e+17, 'cm^6/(mol^2*s)'), n=0, Ea=(25830, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X3""",
+ index=46,
+ label="H2 + O2 + O2 => HO2 + HO2",
+ reversible = False,
+ kinetics=Arrhenius(A=(2e+17, 'cm^6/(mol^2*s)'), n=0, Ea=(25830, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 2, Reaction X3""",
)
entry(
- index = 48,
- label = "O + OH <=> HO2",
- kinetics = ThirdBody(
+ index=47,
+ label="O + OH <=> HO2",
+ kinetics=ThirdBody(
arrheniusLow=Arrhenius(A=(1e+15, 'cm^6/(mol^2*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'))),
- shortDesc = u"""[Konnov2015]""",
- longDesc = u"""Konnov (2015) https://doi.org/10.1016/j.combustflame.2015.07.014, Table 2, Reaction X13""",
+ shortDesc=u"""[Konnov2015]""",
+ longDesc=u"""Table 2, Reaction X13""",
+)
+
+entry(
+ index=48,
+ label="HO2 + H <=> H2O2",
+ kinetics=ThirdBody(
+ arrheniusLow=Arrhenius(A=(6.0E+14, 'cm^6/(mol^2*s)'), n=1.25, Ea=(-270, 'cal/mol'), T0=(1, 'K'))),
+ shortDesc=u"""[Hosein2007]""",
+ longDesc = u"""
+Reaction X2 in Burke at el. (Table III),
+p. 1909 in Hosein2007
+Declared 'negligible' by Burke at el.
+The original rate Arrhenius(A=(7.20E+09, 'cm^6/(mol^2*s)'), n=1.25, Ea=(-270, 'cal/mol'), T0 = (1, 'K')) was
+multiplied by the inverse of ~1.2E-05 mol cm^-3 which is the density of an ideal gas at 1000 K,
+so that a ThirdBody kinetics format could be written here
+""",
)
entry(
- index = 49,
- label = "HO2 + H <=> H2O2",
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(6.0E+14, 'cm^6/(mol^2*s)'), n=1.25, Ea=(-270, 'cal/mol'), T0 = (1, 'K'))),
- shortDesc = u"""Mousavipour et al., Bull. Chem. Soc. Jpn., 80:1901 (2007)""",
- longDesc = u"""Taken BurkeH2O2 library Reaction X2 in Burke at el. (Table III), p. 1909 in Mousavipour et al.
- Declared 'negligible' by Burke at el. We want to teach RMG that this reaction matters.""",
+ index=49,
+ label="H2O2 + O <=> H2O + O2",
+ kinetics=Arrhenius(A=(8.43E+11, 'cm^3/(mol*s)'), n=0.00, Ea=(3.970E+03, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Baulch2005]""",
+ longDesc=u"""Added from the BurkeH2O2 library Reaction X5 in Burke at el. (Table III), Upper limit""",
)
entry(
- index = 50,
- label = "H2O2 + O <=> H2O + O2",
- kinetics = Arrhenius(A=(8.43E+11, 'cm^3/(mol*s)'), n=0.00, Ea=(3.970E+03, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""Baulch et al., J. Phys. Chem. Ref. Data, 34:757 (2005)""",
- longDesc = u"""Added from the BurkeH2O2 library Reaction X5 in Burke at el. (Table III), Upper limit""",
+ index=50,
+ label="HO2 + HO2 <=> O2 + OH + OH",
+ kinetics=Arrhenius(A=(6.41E17, 'cm^3/(mol*s)'), n=-1.54, Ea=(16971, 'cal/mol'), Tmin=(400, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Klippenstein2022]""",
+ longDesc=u"""CASPT2""",
)
diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt
index 65ce0a9e7a..fd0377c86b 100644
--- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt
+++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt
@@ -41,10 +41,20 @@ H2O
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
+H2O2
+1 O u0 p2 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {4,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+
N
multiplicity 4
1 N u3 p1 c0
+N(D)
+multiplicity 2
+1 N u1 p2 c0
+
N2
1 N u0 p1 c0 {2,T}
2 N u0 p1 c0 {1,T}
@@ -54,6 +64,11 @@ multiplicity 3
1 N u2 p1 c0 {2,S}
2 H u0 p0 c0 {1,S}
+NH(S)
+multiplicity 1
+1 N u0 p2 c0 {2,S}
+2 H u0 p0 c0 {1,S}
+
NH2
multiplicity 2
1 N u1 p1 c0 {2,S} {3,S}
@@ -106,6 +121,14 @@ multiplicity 2
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
+NH3N
+multiplicity 2
+1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S}
+2 N u1 p2 c-1 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
N2H4
1 N u0 p1 c0 {2,S} {3,S} {4,S}
2 N u0 p1 c0 {1,S} {5,S} {6,S}
@@ -127,13 +150,27 @@ multiplicity 2
1 N u1 p1 c0 {2,D}
2 O u0 p2 c0 {1,D}
-H2NO
+NH2O
multiplicity 2
1 N u0 p1 c0 {2,S} {3,S} {4,S}
2 O u1 p2 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
+NHOH
+multiplicity 2
+1 N u1 p1 c0 {2,S} {3,S}
+2 O u0 p2 c0 {1,S} {4,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+
+H2NOH
+1 N u0 p1 c0 {2,S} {3,S} {4,S}
+2 O u0 p2 c0 {1,S} {5,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {2,S}
+
NH2OH
1 N u0 p1 c0 {2,S} {3,S} {4,S}
2 O u0 p2 c0 {1,S} {5,S}
@@ -141,6 +178,22 @@ NH2OH
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {2,S}
+NH3O
+1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S}
+2 O u0 p3 c-1 {1,S}
+3 H u0 p0 c0 {1,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+
+NH2NHO
+multiplicity 2
+1 N u0 p1 c0 {2,S} {4,S} {5,S}
+2 N u0 p1 c0 {1,S} {3,S} {6,S}
+3 O u1 p2 c0 {2,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+
N2O
1 N u0 p2 c-1 {2,D}
2 N u0 p0 c+1 {1,D} {3,D}
@@ -175,13 +228,6 @@ HON
2 N u0 p2 c-1 {1,D}
3 H u0 p0 c0 {1,S}
-HNOH
-multiplicity 2
-1 N u1 p1 c0 {2,S} {3,S}
-2 H u0 p0 c0 {1,S}
-3 O u0 p2 c0 {1,S} {4,S}
-4 H u0 p0 c0 {3,S}
-
HNO2
1 N u0 p0 c+1 {2,S} {3,S} {4,D}
2 H u0 p0 c0 {1,S}
@@ -195,6 +241,13 @@ NH2NO
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
+HNOO
+multiplicity 3
+1 N u1 p1 c0 {2,S} {4,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 O u1 p2 c0 {2,S}
+4 H u0 p0 c0 {1,S}
+
HNO3
1 N u0 p0 c+1 {2,D} {3,S} {4,S}
2 O u0 p2 c0 {1,D}
@@ -256,13 +309,6 @@ multiplicity 2
3 O u1 p2 c0 {2,S}
4 H u0 p0 c0 {1,S}
-NNOH
-multiplicity 2
-1 N u1 p1 c0 {2,D}
-2 N u0 p1 c0 {1,D} {3,S}
-3 O u0 p2 c0 {2,S} {4,S}
-4 H u0 p0 c0 {3,S}
-
HNNO2
multiplicity 2
1 N u1 p1 c0 {2,S} {3,S}
@@ -347,6 +393,16 @@ NHNHNH
5 N u0 p1 c0 {3,D} {6,S}
6 H u0 p0 c0 {5,S}
+NHNH2NH
+multiplicity 2
+1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S}
+2 N u1 p1 c0 {1,S} {6,S}
+3 N u0 p2 c-1 {1,S} {7,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {3,S}
+
cN3H3
1 N u0 p1 c0 {2,S} {3,S} {4,S}
2 N u0 p1 c0 {1,S} {3,S} {5,S}
@@ -982,3 +1038,20 @@ multiplicity 2
2 N u0 p1 c0 {1,D} {4,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {2,S}
+
+NH2OOH
+1 N u0 p1 c0 {2,S} {4,S} {5,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 O u0 p2 c0 {2,S} {6,S}
+4 H u0 p0 c0 {1,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {3,S}
+
+HONHOO
+multiplicity 2
+1 O u0 p2 c0 {3,S} {4,S}
+2 O u0 p2 c0 {4,S} {6,S}
+3 O u1 p2 c0 {1,S}
+4 N u0 p1 c0 {1,S} {2,S} {5,S}
+5 H u0 p0 c0 {4,S}
+6 H u0 p0 c0 {2,S}
diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
index 49f02e9fbe..af407554f6 100644
--- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
+++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py
@@ -22,7 +22,7 @@
Such instances are marked with the comment 'conformer-dup'.
- Some excited species were combined with their ground state in this library (e.g.: NCN, CH2NCN).
-This library consists of the following subsets:
+This library contains the following subsets:
* Thermal NO
* Prompt NO
* N2O Pathway
@@ -40,13 +40,16 @@
[Baulch1992a] D.L. Baulch, C.J. Cobos, R.A. Cox, C. Esser, P. Frank, Th. Just, J.A. Kerr, M.J. Philling, J. Troe, R.W. Walker, J. Warnatz, "Evaluated Kinetic Data for Combustion Modelling", Journal of Physical and Chemical Reference Data, 1992, 21(3), 411, doi: 10.1063/1.555908
[Baulch1992b] R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson, J.A. Kerr, J. Troe, "Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement IV", Journal of Physical and Chemical Reference Data, 1992, 21, 1125, doi: 10.1063/1.555918
[Baulch1994] D.L. Baulch et al., Journal of Physical and Chemical Reference Data, 1994, 23, 847, doi: 10.1063/1.555953
+[Baulch2005] D.L. Baulch et al., Journal of Physical and Chemical Reference Data, 2005, 34, 757-1397, doi: 10.1063/1.1748524
[Baulch2009] D.L. Baulch et al., Journal of Physical and Chemical Reference Data, 2009
[Bozzelli1994] J.W. Bozzelli, A.Y. Chang, A.M. Dean, Symp. (Int.) Comb., 1994, 25(1), 965-974, doi: 10.1016/S0082-0784(06)80733-2
[Bozzelli1996] P. Glarborg, D. Kubel, K. Dam-Johansen, H-M. Chiang, J.W. Bozzelli, Int. J. Chem. Kin., 1996, 28(10), 773-790, doi: 10.1002/(SICI)1097-4601(1996)28:10<773::AID-KIN8>3.0.CO;2-K
[Bozzelli2010] R. Asatryan, J.W. Bozzelli, G. da Silva, S. Swinnen, M.T. Nguyen, J. Phys. Chem. A 2010, 114, 6235-6249, doi: 10.1021/jp101640p
[Carl2002] S.A. Carl, Q. Sun, L. Vereecken, J. Peeters, J. Phys. Chem. A 2002, 106(51), 12242-12247, doi: 10.1021/jp014135i
-[Cohen1991] N. Cohen, K. R. Westberg, Journal of Physical and Chemical Reference Data, 1991, 20, 1211,; doi: 10.1063/1.555901
+[Cavallotti2023] A. Stagni, C. Cavallotti, Proc. Comb. Inst. 2023, 39(1), 633-641, doi: 10.1016/j.proci.2022.08.024
+[Cohen1991] N. Cohen, K. R. Westberg, Journal of Physical and Chemical Reference Data, 1991, 20, 1211, doi: 10.1063/1.555901
[Cohen1992] Cohen, N. (1992). Chemical Kinetic Data Sheets for High-Temperature Chemical Reactions, Vol. III., Aerospace Corporation Report ATR-91 (7189)-2.
+[Dagaut1998] P. Dagaut, F. Lecomte, S. Chevailler, M. Cathonnet, Combat. Sci. Tech. 1998, 139, 329-363, doi: 10.1080/00102209808952093
[DeanBozz2000] (RMG's Nitrogen_Dean_and_Bozzelli library) Anthony M. Dean, Joseph W. Bozzelli, Combustion Chemistry of Nitrogen, in: Gas-Phase Combustion Chemistry, Editor: W.C. Gardiner, 2000, 125-341, doi: 10.1007/978-1-4612-1310-9_2
[DeRuyck2001] A.A. Konnov, J. De Ruyck, Comb. Flame, 2001, 125(4), 1258-1264, doi: 10.1016/S0010-2180(01)00250-4
[Dievart2020] P. Dievart, L. Catoire, J. Phys. Chem. A, 2020, 124(30), 6214-6236, doi: 10.1021/acs.jpca.0c03144
@@ -56,10 +59,14 @@
[Friedrichs2015] N. Faßheber, N. Lamoureux, G. Friedrichs, Phys. Chem. Chem. Phys., 2015, 17, 15876-15886, doi: 10.1039/C5CP01414J
[Glarborg2018] P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Progress in Energy and Combustion Science, 2018, 67, 31-68, doi: 10.1016/j.pecs.2018.01.002
[Glarborg2021] P. Glarborg, Ahren W. Jasper, J. Phys. Chem. A, 2021, 125, 7, 2021, 1505-1516, doi: 10.1021/acs.jpca.0c11011
+[Glarborg2022] P. Glarborg, Combustion and Flame, 2022, 112311, doi: 10.1016/j.combustflame.2022.112311
+[Glarborg2023] Y. Gao, I.M. Alecu, H. Hashemi, P. Glarborg, P. Marshall, Proc. Comb. Inst. 2023, 39, 571-579, doi: 10.1016/j.proci.2022.07.045
[GlarGim] (RMG's Nitrogen_Glarborg_Gimenez_et_al library) Gimenez Lopeza et al., Proceedings of the Combustion Institute, 2009, 32(1), 367-375, doi: 10.1016/j.proci.2008.06.188
[GlarZha] (RMG's Nitrogen_Glarborg_Zhang_et_al library) Kuiwen Zhang et al. Proceedings of the Combustion Institute, 2013, 34, 617-624, doi: 10.1016/j.proci.2012.06.010
-[Goldsmith2019] X. Chen, M.E. Fuller, C.F. Goldsmith, Reaction CHemistry and Engineering, 2019, 4, 323-333, doi: 10.1039/C8RE00201K
+[Goldsmith2019] X. Chen, M.E. Fuller, C.F. Goldsmith, Reaction Chemistry and Engineering, 2019, 4, 323-333, doi: 10.1039/C8RE00201K
[Green2014] K. Prozument, Y.V. Suleimanov, B. Buesser, J.M. Oldham, W.H. Green, A.G. Suits, R.W. Field, J. Phys. Chem. Lett. 2014, 5(21), 3641-3648, doi: 10.1021/jz501758p
+[GrinbergDana2019] A. Grinberg Dana, K.B. Moore, A.W. Jasper, W.H. Green, J. Phys. Chem. A, 2019, 123(22), 4679-4692, doi: 10.1021/acs.jpca.9b02217
+[GrinbergDana2024] A. Grinberg Dana, K. Kaplan, M. Keslin, C. Cao, W.H. Green, "NH3-1", submitted
[GRI] (RMG's GRI-Mech3.0-N library) GRI-Mech 3.0, http://www.me.berkeley.edu/gri_mech/
[Hanson1981] T.R. Roose, R.K. Hanson, C.H. Kruger, Symposium (International) on Combustion, 1981, 18(1), 853-862, doi: 10.1016/S0082-0784(81)80089-6
[Hanson1984a] M.Y. Louge, R.K. Hanson, Int. J. Chem. Kin., 1984, 16(3), 231-250, doi: 10.1002/kin.550160306
@@ -76,17 +83,24 @@
[Herron1991] W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890
[Hindelang1993] M.L. Thoma, F.J. Hindelang in: R. Burn, L.Z. Dumitrescu (Ed.) Shock Waves @ Marseille II (Proceedings Marseille France), 1993, 59-64, doi: 10.1007/978-3-642-78832-1
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"""
@@ -195,6 +220,7 @@
Part of the "Thermal (Zeldovich) NO" mechanism
5.4 on p. 398
T range: 1750-4200 K
+Also available from Han 2008 (https://doi.org/10.1142/S021963360800399X)
[DeanBozz2000] (p. 231) give A = 6.4e+12 cm^3/(mol*s); n = 0.1; Ea = 21300 cal/mol, citing [Cohen1991]
But [Cohen1991] says that this rate "cannot be fixed more precisely" than an upper boundary of 4.1e+10 (p. 95, k2a)
[GRI] used a fit to low and high T expressions from Atkinson et al., (1989) J. Phys. Chem. Ref. Data 18 88 and Hanson et al., Combustion Chemistry , Springer-Verlag, N.Y., p. 361
@@ -1135,7 +1161,7 @@
entry(
index = 53,
- label = "O + HNCN <=> NO + HNC",
+ label = "HNCN + O <=> NO + HNC",
degeneracy = 1,
kinetics = Arrhenius(A=(1.48e+14, 'cm^3/(mol*s)'), n=-0.08, Ea=(22, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin2009a]""",
@@ -1150,7 +1176,7 @@
entry(
index = 54,
- label = "O + HNCN <=> NH + NCO",
+ label = "HNCN + O <=> NH + NCO",
degeneracy = 1,
duplicate = True,
kinetics = MultiArrhenius(
@@ -1171,7 +1197,7 @@
entry(
index = 55,
- label = "O + HNCN <=> OH + NCN",
+ label = "HNCN + O <=> OH + NCN",
degeneracy = 4,
duplicate = True,
kinetics = MultiArrhenius(
@@ -1195,7 +1221,7 @@
entry(
index = 56,
- label = "O + HNCN <=> HN(O)CN",
+ label = "HNCN + O <=> HN(O)CN",
degeneracy = 1,
kinetics = Arrhenius(A=(9.45e+39, 'cm^3/(mol*s)'), n=-10.47, Ea=(5316, 'cal/mol'), T0=(1, 'K'),
Tmin=(300, 'K'), Tmax=(3000, 'K')),
@@ -1212,7 +1238,7 @@
entry(
index = 57,
- label = "O + HNCN <=> CN + HNO",
+ label = "HNCN + O <=> CN + HNO",
degeneracy = 1,
kinetics = Arrhenius(A=(6.32e+10, 'cm^3/(mol*s)'), n=0.62, Ea=(189, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin2009a]""",
@@ -1227,7 +1253,7 @@
entry(
index = 58,
- label = "O2 + HNCN <=> OH + NCNO",
+ label = "HNCN + O2 <=> OH + NCNO",
degeneracy = 1,
kinetics = Arrhenius(A=(8.31e-22, 'cm^3/(mol*s)'), n=8.55, Ea=(12102, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin2009a]""",
@@ -1242,7 +1268,7 @@
entry(
index = 59,
- label = "O2 + HNCN <=> HO2 + NCN",
+ label = "HNCN + O2 <=> HO2 + NCN",
degeneracy = 1,
duplicate = True,
kinetics = MultiArrhenius(
@@ -1264,7 +1290,7 @@
entry(
index = 60,
- label = "O2 + HNCN <=> O + HNC(O)N",
+ label = "HNCN + O2 <=> HNC(O)N + O",
degeneracy = 1,
kinetics = Arrhenius(A=(1.98e+09, 'cm^3/(mol*s)'), n=0.64, Ea=(38154, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin2009a]""",
@@ -1361,48 +1387,56 @@
entry(
index = 66,
- label = "NCO + H2 <=> HNCO + H",
+ label = "HNCO + H <=> NCO + H2",
degeneracy = 1,
- kinetics = Arrhenius(A=(8.61e+12, 'cm^3/(mol*s)','+|-',1.46e+12), n=0, Ea=(9000, 'cal/mol'), T0=(1, 'K'), Tmin=(592, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Perry1985]""",
+ kinetics = Arrhenius(A=(1.46e+05, 'cm^3/(mol*s)'), n=2.53, Ea=(12941, 'cal/mol'), T0=(1, 'K')),
+ shortDesc = u"""[Sarathy2020]""",
longDesc =
u"""
Part of the "Prompt NO, NCN subset" mechanism
-k6
-T range: 592-913(-2000) K
-Ea uncertainty: 17%
-Shock Tube
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+
+Also available in reverse from [Perry1985], k6, Ea uncertainty: 17%, Shock Tube:
+ kinetics = Arrhenius(A=(8.61e+12, 'cm^3/(mol*s)','+|-',1.46e+12), n=0, Ea=(9000, 'cal/mol'), T0=(1, 'K'), Tmin=(592, 'K'), Tmax=(2000, 'K')),
""",
)
entry(
- index = 67,
- label = "N2O <=> N2 + O",
- degeneracy = 1,
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(4.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(56099, 'cal/mol'), T0 = (1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K'))),
- shortDesc = u"""[DeanBozz2000]""",
- longDesc =
+ index=67,
+ label="N2O <=> N2 + O",
+ kinetics=Lindemann(
+ arrheniusHigh=Arrhenius(A=(7.9e+11, 's^-1'), n=0, Ea=(61540, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(925, 'K'), Tmax=(2500, 'K')),
+ arrheniusLow=Arrhenius(A=(9.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(60050, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(925, 'K'), Tmax=(2500, 'K'))),
+ shortDesc=u"""[Lin2020]""",
+ longDesc=
u"""
Part of the "N2O Pathway"
-Rate taken from:
+CCSD(T)/CBS(TQ5)//CCSD(T)/aug-cc-pVTZ+d
+
+Also available from D&B
+Originally took the rate from:
Johnsson, J.E., Glarborg, P., & Dam-Johansen, K. (1992). 24th Symposium (International) on Combustion, p. 917
-As reported by Dean & Bozzelli, see 2.5.3 on p. 143
+see 2.5.3 on p. 143
Measured in a flow reactor with Ar as bath gas.
T range: 1000-3000 K
""",
)
entry(
- index = 68,
- label = "O + N2O <=> N2 + O2",
- degeneracy = 1,
- kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10810, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""[DeanBozz2000]""",
- longDesc =
+ index=68,
+ label="N2O + O <=> N2 + O2",
+ degeneracy=1,
+ kinetics=Arrhenius(A=(1.66e+12, 'cm^3/(mol*s)'), n=0, Ea=(11650, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(988, 'K'), Tmax=(3340, 'K')),
+ shortDesc=u"""[Lin2020]""",
+ longDesc=
u"""
Part of the "N2O Pathway"
-Rate taken from:
+k3
+
+Also available from D&B, originally taken from:
Davidson, D.E, DiRosa, M.D., Chang, A.Y., & Hanson, R.K. (1991). 18th International Symposium on Shock Waves, Sendai, p. 813
As reported by Dean & Bozzelli, see 2.5.4 on p. 145
""",
@@ -1410,7 +1444,7 @@
entry(
index = 69,
- label = "O + N2O <=> NO + NO",
+ label = "N2O + O <=> NO + NO",
degeneracy = 1,
kinetics = Arrhenius(A=(2.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(23151, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""[DeanBozz2000]""",
@@ -1423,38 +1457,36 @@
""",
)
-entry(
- index = 70,
- label = "H + N2O <=> HNNO",
- degeneracy = 1,
- kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')),
- elementary_high_p = True,
- shortDesc = u"""[DeanBozz2000]""",
- longDesc =
-u"""
-Part of the "N2O Pathway"
-See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163
-""",
-)
+# entry(
+# index = 70,
+# label = "N2O + H <=> NNOH",
+# degeneracy = 1,
+# kinetics = Arrhenius(A=(1.0e+0, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'kcal/mol'), T0=(1, 'K')),
+# elementary_high_p = True,
+# shortDesc = u"""NPS""",
+# longDesc =
+# u"""
+# The NNOH species does not exist
+# see A.M. Mebel, C.C. Hsu, M.C. Lin, K. Morokuma, J. Chem. Phys. 103, 5640-5649, 1995, DOI: 10.1063/1.470546
+#
+# However, a rate was given later by D&B:
+# See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163:
+# Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K')
+#
+# We could not optimize NNOH at neither of wb97xd/Def2TZVP, CBS-QB3, M062X/Def2TZVP.
+#
+# NNOH
+# multiplicity 2
+# 1 N u1 p1 c0 {2,D}
+# 2 N u0 p1 c0 {1,D} {3,S}
+# 3 O u0 p2 c0 {2,S} {4,S}
+# 4 H u0 p0 c0 {3,S}
+# """,
+# )
entry(
index = 71,
- label = "H + N2O <=> NNOH",
- degeneracy = 1,
- kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K')),
- elementary_high_p = True,
- shortDesc = u"""[DeanBozz2000]""",
- longDesc =
-u"""
-Part of the "N2O Pathway"
-See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163
-""",
-)
-
-entry(
- index = 72,
label = "HNNO <=> NH + NO",
- degeneracy = 1,
kinetics = ThirdBody(
arrheniusLow = Arrhenius(A=(4.0e+15, 'cm^3/(mol*s)'), n=0, Ea=(49952, 'cal/mol'), T0 = (1, 'K'))),
shortDesc = u"""[DeanBozz2000]""",
@@ -1466,7 +1498,7 @@
)
entry(
- index = 73,
+ index = 72,
label = "HNNO <=> N2 + OH",
degeneracy = 1,
kinetics = ThirdBody(
@@ -1480,7 +1512,7 @@
)
entry(
- index = 74,
+ index = 73,
label = "N2O + NO <=> N2 + NO2",
degeneracy = 1,
kinetics = Arrhenius(A=(5.26e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(46286, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')),
@@ -1495,7 +1527,7 @@
)
entry(
- index = 75,
+ index = 74,
label = "N2O + OH <=> N2 + HO2",
degeneracy = 1,
kinetics = Arrhenius(A=(1.29e-02, 'cm^3/(mol*s)'), n=4.72, Ea=(36565, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(5000, 'K')),
@@ -1512,7 +1544,7 @@
)
entry(
- index = 76,
+ index = 75,
label = "N2O + OH <=> HNO + NO",
degeneracy = 1,
kinetics = Arrhenius(A=(1.18e-04, 'cm^3/(mol*s)'), n=4.33, Ea=(25039, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(5000, 'K')),
@@ -1527,8 +1559,8 @@
)
entry(
- index = 77,
- label = "HNNO <=> O + NNH",
+ index = 76,
+ label = "HNNO <=> NNH + O",
degeneracy = 1,
kinetics = ThirdBody(
arrheniusLow = Arrhenius(A=(4.9e+15, 'cm^3/(mol*s)'), n=0, Ea=(61663, 'cal/mol'), T0 = (1, 'K'))),
@@ -1541,7 +1573,7 @@
)
entry(
- index = 78,
+ index = 77,
label = "NNH + O <=> N2O + H",
degeneracy = 1,
kinetics = Arrhenius(A=(1.9e+14, 'cm^3/(mol*s)'), n=-0.274, Ea=(-22, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
@@ -1557,7 +1589,7 @@
)
entry(
- index = 79,
+ index = 78,
label = "NNH + O <=> N2 + OH",
degeneracy = 1,
kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0.145, Ea=(-217, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
@@ -1570,7 +1602,7 @@
)
entry(
- index = 80,
+ index = 79,
label = "NNH + O <=> NH + NO",
degeneracy = 1,
kinetics = Arrhenius(A=(5.2e+11, 'cm^3/(mol*s)','+|-',2.6e+11), n=0.388, Ea=(-409, 'cal/mol','+|-',102), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
@@ -1586,28 +1618,25 @@
)
entry(
- index = 81,
- label = "N2 + H <=> NNH",
+ index = 80,
+ label = "NNH <=> N2 + H",
degeneracy = 1,
- kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'),
+ kinetics = Arrhenius(A=(7.68e+07, 's^-1'), n=1.73, Ea=(4282, 'cal/mol'), T0=(1, 'K'),
Tmin=(300, 'K'), Tmax=(25000, 'K')),
elementary_high_p = True,
- shortDesc = u"""[Varandas2005]""",
+ shortDesc = u"""[Sarathy2020]""",
longDesc =
u"""
Part of the "NNH Pathway"
-T range: 300-25000 K
-reaction -3 in [Varandas2005]
-Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC
-method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set.
-The paper reports a HO-RR rate, and a sum-over-states rate (where vib-rot aren't assumed to be independent).
-The sum-over-states rate was taken here.
-Added as a training reaction to R_Addition_MultipleBond
+
+Also available in reverse from [Varandas2005], reaction -3:
+ kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'),
+ Tmin=(300, 'K'), Tmax=(25000, 'K')),
""",
)
entry(
- index = 82,
+ index = 81,
label = "N + NH <=> N2 + H",
degeneracy = 1,
kinetics = Arrhenius(A=(6.41e+11, 'cm^3/(mol*s)'), n=0.51, Ea=(18, 'cal/mol'), T0=(1, 'K')),
@@ -1622,39 +1651,7 @@
)
entry(
- index = 83,
- label = "N + NH <=> N + N + H",
- degeneracy = 1,
- kinetics = Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""[Varandas2005]""",
- longDesc =
-u"""
-Part of the "NNH Pathway"
-reaction 1 in [Varandas2005]
-Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC
-method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set.
-The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) its rate is
-an order of magnitude lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness.
-""",
-)
-
-entry(
- index = 84,
- label = "N + H2 <=> NH + H",
- degeneracy = 1,
- kinetics = Arrhenius(A=(1.60e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""[Hanson1990b]""",
- longDesc =
-u"""
-Part of the "NNH Pathway"
-See [Hanson1990b] R2; p. 860
-Shock Tube
-Added as a training reaction to H_Abstraction
-""",
-)
-
-entry(
- index = 85,
+ index = 82,
label = "NNH + O2 <=> N2 + HO2",
degeneracy = 1,
kinetics = Arrhenius(A=(5.6e+14, 'cm^3/(mol*s)'), n=-0.385, Ea=(-13, 'cal/mol'),
@@ -1671,7 +1668,7 @@
)
entry(
- index = 86,
+ index = 83,
label = "NNH + H <=> H2 + N2",
degeneracy = 1,
kinetics = Arrhenius(A=(2.4e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-894, 'cal/mol'), T0=(1, 'K')),
@@ -1685,8 +1682,8 @@
)
entry(
- index = 87,
- label = "NNH + OH <=> H2O + N2",
+ index = 84,
+ label = "NNH + OH <=> N2 + H2O",
degeneracy = 1,
kinetics = MultiArrhenius(
arrhenius = [
@@ -1704,7 +1701,7 @@
)
entry(
- index = 88,
+ index = 85,
label='NH2 + H <=> NH3',
kinetics=Troe(
arrheniusHigh=Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
@@ -1730,29 +1727,31 @@
)
entry(
- index = 89,
- label = "NH2 + H <=> NH + H2",
- degeneracy = 1,
- kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(3650, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(2800, 'K')),
- shortDesc = u"""[Hanson1990a]""",
- longDesc =
+ index=86,
+ label="NH2 + H <=> NH + H2",
+ degeneracy=1,
+ kinetics=Arrhenius(A=(1.09e+05, 'cm^3/(mol*s)'), n=2.59, Ea=(1812, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Sarathy2020]""",
+ longDesc=
u"""
Part of the "NHx" subset
-R9 in Table 1, p. 521
-T range: 2200-2800 K
-Shock Tube
-Train!
+Table 6 (given in s^-1 units, probably an error?)
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+
+Also available from [Hanson1990a], R9 in Table 1, p. 521:
+ kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(3650, 'cal/mol'), T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(2800, 'K')),
""",
)
entry(
- index = 90,
- label = "HNCO <=> NH + CO",
- degeneracy = 1,
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(3.26e+35, 'cm^3/(mol*s)'), n=-5.11, Ea=(110000, 'cal/mol'), T0 = (1, 'K'), Tmin=(1830, 'K'), Tmax=(3340, 'K'))),
- shortDesc = u"""[Hanson1989]""",
- longDesc =
+ index=87,
+ label="HNCO <=> NH + CO",
+ degeneracy=1,
+ kinetics=ThirdBody(
+ arrheniusLow=Arrhenius(A=(3.26e+35, 'cm^3/(mol*s)'), n=-5.11, Ea=(110000, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(1830, 'K'), Tmax=(3340, 'K'))),
+ shortDesc=u"""[Hanson1989]""",
+ longDesc=
u"""
Part of the "NHx" subset
T range: 1830-3340 K
@@ -1763,14 +1762,14 @@
)
entry(
- index = 91,
- label = "H + NCO <=> HNCO",
- degeneracy = 1,
- kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'),
- Tmin=(200, 'K'), Tmax=(2500, 'K')),
- elementary_high_p = True,
- shortDesc = u"""[Klippenstein2009b]""",
- longDesc =
+ index=88,
+ label="NCO + H <=> HNCO",
+ degeneracy=1,
+ kinetics=Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')),
+ elementary_high_p=True,
+ shortDesc=u"""[Klippenstein2009b]""",
+ longDesc=
u"""
Part of the "NHx" subset
T range: 200-2500 K
@@ -1785,8 +1784,8 @@
)
entry(
- index = 92,
- label = "H + NCO <=> NCOH",
+ index = 89,
+ label = "NCO + H <=> NCOH",
degeneracy = 1,
kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'),
Tmin=(200, 'K'), Tmax=(2500, 'K')),
@@ -1807,13 +1806,15 @@
)
entry(
- index = 93,
- label = "NH <=> N + H",
- degeneracy = 1,
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'), T0 = (1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K'))),
- shortDesc = u"""[Hanson1989]""",
- longDesc =
+ index=90,
+ label="NH <=> N + H",
+ degeneracy=1,
+ kinetics=ThirdBody(
+ arrheniusLow=Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K')),
+ efficiencies={'[N]': 0}),
+ shortDesc=u"""[Hanson1989]""",
+ longDesc=
u"""
Part of the "NHx" subset
T range: 3140-3320 K
@@ -1824,7 +1825,24 @@
)
entry(
- index = 94,
+ index=91,
+ label="NH + N <=> N + N + H",
+ degeneracy=1,
+ kinetics=Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Varandas2005]""",
+ longDesc=
+u"""
+Part of the "NNH Pathway"
+reaction 1 in [Varandas2005]
+Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC
+method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set.
+The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) its rate is
+an order of magnitude lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness.
+""",
+)
+
+entry(
+ index = 92,
label = "N2H4 + NO <=> N2H3 + HNO",
degeneracy = 1,
kinetics = Arrhenius(A=(6.44e+01, 'cm^3/(mol*s)'), n=3.16, Ea=(30488, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
@@ -1841,7 +1859,7 @@
)
entry(
- index = 95,
+ index = 93,
label = "N2H4 + NO <=> NH2 + NH2NO",
degeneracy = 1,
kinetics = Arrhenius(A=(5.03e+01, 'cm^3/(mol*s)'), n=2.98, Ea=(35609, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
@@ -1857,9 +1875,8 @@
)
entry(
- index = 96,
+ index = 94,
label = "N2H4 + NO2 <=> N2H3 + HNO2",
- degeneracy = 1,
kinetics = Arrhenius(A=(2.41e-02, 'cm^3/(mol*s)'), n=4.14, Ea=(7947, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
shortDesc = u"""[Lin2014a]""",
longDesc =
@@ -1874,7 +1891,7 @@
)
entry(
- index = 97,
+ index = 95,
label = "N2H3 + HNO <=> NH2NHNO + H",
degeneracy = 1,
kinetics = Arrhenius(A=(1.65e-02, 'cm^3/(mol*s)'), n=3.82, Ea=(17780, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
@@ -1890,8 +1907,8 @@
)
entry(
- index = 98,
- label = "N2H3 + HNO <=> N2H2 + HNOH",
+ index = 96,
+ label = "N2H3 + HNO <=> N2H2 + NHOH",
degeneracy = 1,
kinetics = Arrhenius(A=(4.85e-17, 'cm^3/(mol*s)'), n=8.15, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
shortDesc = u"""[Lin2014a]""",
@@ -1906,7 +1923,7 @@
)
entry(
- index = 99,
+ index = 97,
label = "N2H3 + HONO <=> NH2NHNO + OH",
degeneracy = 1,
kinetics = Arrhenius(A=(4.69e+00, 'cm^3/(mol*s)'), n=2.94, Ea=(15379, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
@@ -1922,7 +1939,7 @@
)
entry(
- index = 100,
+ index = 98,
label = "N2H3 + HONO <=> N2H2 + H2O + NO",
degeneracy = 1,
kinetics = Arrhenius(A=(2.79e-08, 'cm^3/(mol*s)'), n=5.51, Ea=(11112, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
@@ -1938,19 +1955,24 @@
)
entry(
- index = 101,
- label='NH2 + NH2 <=> N2H4',
+ index = 99,
+ label='N2H4 <=> NH2 + NH2',
kinetics=Troe(
- arrheniusHigh=Arrhenius(A=(5.6e+14, 'cm^3/(mol*s)'), n=-0.414, Ea=(66, 'cal/mol'), T0=(1, 'K')),
- arrheniusLow=Arrhenius(A=(1.6e34, 'cm^6/(mol^2*s)'), n=-5.49, Ea=(1987, 'cal/mol'), T0=(1, 'K')),
- alpha=0.31,
- T3=(1e-30, 'K'),
- T1=(1e+30, 'K'),
- efficiencies={'N#N': 1.0, '[Ar]': 0.5, '[O][O]': 0.61, 'N': 2.93},
+ arrheniusHigh=Arrhenius(A=(7.6e+16, 's^-1'), n=-1.0, Ea=(66770, 'cal/mol'), T0=(1000, 'K')),
+ arrheniusLow=Arrhenius(A=(6.1e+20, 'cm^3/(mol*s)'), n=-7.3, Ea=(68540, 'cal/mol'), T0=(1000, 'K')),
+ alpha=0.29,
+ T3=(1460, 'K'),
+ T1=(21, 'K'),
+ T2=(13400, 'K'),
+ efficiencies={'N#N': 2.0, '[Ar]': 1.0, '[O][O]': 1.22, 'N': 5.86}, # [Glarborg2021] efficiencies time 2
),
- shortDesc=u"""[Glarborg2021]""",
+ elementary_high_p=True,
+ shortDesc=u"""[Troe2023]""",
longDesc=
u"""
+T range: 1100-2500 K, computed for Ar as bath gas
+
+Also available from [Glarborg2021]:
Reaction 3, Table 2 taken form [Glarborg2021]. Experimental work re-interpreted using direct measurements from
[Altinay&Macdonald2015]. Original values taken from [Klippenstein2009a], computed with the CCSD(T) method employing
either the aug-cc-pvdz or aug-cc-pvtz basis set, adopted by [Glarborg2021] and calculated the relative third-body
@@ -1961,9 +1983,9 @@
Also available from [Klippenstein2009a]:
label = "NH2 + NH2 <=> N2H4",
kinetics = Troe(
- arrheniusHigh = Arrhenius(A=(9.33e-10, 's^-1'), n=-0.414, Ea=(66, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
+ arrheniusHigh = Arrhenius(A=(9.33e-10, 'cm^3/(mol*s)'), n=-0.414, Ea=(66, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'),
Tmax=(2500, 'K')),
- arrheniusLow = Arrhenius(A=(2.7e+10, 'cm^3/(mol*s)'), n=-5.49, Ea=(1987, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K')
+ arrheniusLow = Arrhenius(A=(2.7e+10, 'cm^6/(mol^2*s)'), n=-5.49, Ea=(1987, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K')
, Tmax=(2500, 'K')),
alpha=0.31, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}),
Table 3, p. 10245, T range: 300-2500 K, calculated at the CCSD(T) and CAS+1+2+QC level
@@ -1971,7 +1993,7 @@
)
entry(
- index = 102,
+ index = 100,
label = "N2H4 <=> N2H3 + H",
degeneracy = 1,
kinetics = Lindemann(
@@ -1981,6 +2003,7 @@
shortDesc = u"""[Lin2014b]""",
longDesc =
u"""
+N2H4 PES
Part of the "N2H4 + N2O4" subset
p. 264
Bath gas: Ar
@@ -1990,7 +2013,7 @@
)
entry(
- index = 103,
+ index = 101,
label = "ONONO2 <=> NO2 + NO2",
degeneracy = 1,
kinetics = Lindemann(
@@ -2009,7 +2032,7 @@
)
entry(
- index = 104,
+ index = 102,
label = "ONONO2 <=> NO + NO3",
degeneracy = 1,
kinetics = Lindemann(
@@ -2028,23 +2051,27 @@
)
entry(
- index = 105,
- label = "N2H4 + NO2 <=> N2H3 + HONO",
- degeneracy = 1,
- kinetics = Arrhenius(A=(3.23e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(763, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
- shortDesc = u"""[Lin2014b]""",
- longDesc =
-u"""
-Part of the "N2H4 + N2O4" subset
-p. 267
-calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty
-Also available from [Lin2014a], calculated at the CCSD(T)/CBS//CCSD level of theoty:
- kinetics = Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K')),
-""",
+ index=103,
+ label="N2H4 + NO2 <=> N2H3 + HONO",
+ kinetics=MultiArrhenius(
+ arrhenius=[
+ Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ Arrhenius(A=(3.28e-02, 'cm^3/(mol*s)'), n=4.00, Ea=(12917, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ ],
+ ),
+ shortDesc=u"""[Lin2014a]""",
+ longDesc=
+ u"""
+ Part of the "N2H4 + N2O4" subset
+ p. 78
+ k3 + k5 (cis + tans HONO)
+ Also available from [Lin2014b]:
+ kinetics = Arrhenius(A=(3.23e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(763, 'cal/mol'), T0=(1, 'K'))
+ """,
)
entry(
- index = 106,
+ index = 104,
label = "N2H4 + NO3 <=> N2H3 + HNO3",
degeneracy = 1,
kinetics = Arrhenius(A=(1.28e+04, 'cm^3/(mol*s)'), n=2.53, Ea=(-2947, 'cal/mol'), T0=(1, 'K'),
@@ -2067,7 +2094,7 @@
)
entry(
- index = 107,
+ index = 105,
label = "N2H4 + NO3 <=> HONO + N2H3O",
degeneracy = 1,
kinetics = Arrhenius(A=(3.46e+03, 'cm^3/(mol*s)'), n=2.51, Ea=(-7452, 'cal/mol'), T0=(1, 'K'),
@@ -2094,7 +2121,7 @@
)
entry(
- index = 108,
+ index = 106,
label = "N2H4 + N2O4 <=> HONO + NH2NHNO2",
degeneracy = 1,
kinetics = Arrhenius(A=(1.39e+02, 'cm^3/(mol*s)'), n=2.62, Ea=(13112, 'cal/mol'), T0=(1, 'K'),
@@ -2110,7 +2137,7 @@
)
entry(
- index = 109,
+ index = 107,
label = "N2H4 + ONONO2 <=> HNO3 + NH2NHNO",
degeneracy = 1,
kinetics = Arrhenius(A=(4.7e+14, 'cm^3/(mol*s)','+|-',6.1e+13), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'),
@@ -2129,7 +2156,7 @@
)
entry(
- index = 110,
+ index = 108,
label = "NH2NHNO <=> N2H3 + NO",
degeneracy = 1,
kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'),
@@ -2145,7 +2172,7 @@
)
entry(
- index = 111,
+ index = 109,
label = "N2H3 + NO2 <=> N2H2 + HONO",
degeneracy = 1,
kinetics = Arrhenius(A=(2.40e+55, 'cm^3/(mol*s)'), n=-16.7, Ea=(-14397, 'cal/mol'), T0=(1, 'K'),
@@ -2163,7 +2190,7 @@
)
entry(
- index = 112,
+ index = 110,
label = "N2H3 + NO2 <=> N2H2 + HNO2",
degeneracy = 1,
kinetics = Arrhenius(A=(5.12e+07, 'cm^3/(mol*s)'), n=-0.2, Ea=(-2736, 'cal/mol'), T0=(1, 'K'),
@@ -2181,7 +2208,7 @@
)
entry(
- index = 113,
+ index = 111,
label = "N2H3 + NO2 <=> N2H3O + NO",
degeneracy = 1,
kinetics = Arrhenius(A=(6.14e+00, 'cm^3/(mol*s)'), n=2.8, Ea=(-8853, 'cal/mol'), T0=(1, 'K'),
@@ -2199,7 +2226,7 @@
)
entry(
- index = 114,
+ index = 112,
label = "N2H3 + N2O4 <=> NH2NHNO2 + NO2",
degeneracy = 1,
kinetics = Arrhenius(A=(1.10e+10, 'cm^3/(mol*s)'), n=0.87, Ea=(11772, 'cal/mol'), T0=(1, 'K'),
@@ -2214,7 +2241,7 @@
)
entry(
- index = 115,
+ index = 113,
label = "N2H3 + N2O4 <=> N2H2 + HONO + NO2",
degeneracy = 1,
kinetics = Arrhenius(A=(8.55e+10, 'cm^3/(mol*s)'), n=0.74, Ea=(11707, 'cal/mol'), T0=(1, 'K'),
@@ -2229,7 +2256,7 @@
)
entry(
- index = 116,
+ index = 114,
label = "N2H3 + N2O4 <=> NH2NHONO + NO2",
degeneracy = 1,
kinetics = Arrhenius(A=(4.54e+13, 'cm^3/(mol*s)'), n=0.76, Ea=(15960, 'cal/mol'), T0=(1, 'K'),
@@ -2244,7 +2271,7 @@
)
entry(
- index = 117,
+ index = 115,
label = "N2H3 + N2O4 <=> N2H3O + N2O3",
degeneracy = 1,
kinetics = Arrhenius(A=(3.69e+11, 'cm^3/(mol*s)'), n=0.87, Ea=(8047.4, 'cal/mol'), T0=(1, 'K'),
@@ -2259,7 +2286,7 @@
)
entry(
- index = 118,
+ index = 116,
label = "N2H3O <=> NH3 + NO",
degeneracy = 1,
kinetics = Arrhenius(A=(2.86e+22, 's^-1'), n=-2.80, Ea=(79296, 'cal/mol'), T0=(1, 'K'),
@@ -2276,24 +2303,32 @@
)
entry(
- index = 119,
- label = "N2H3O <=> NH2 + HNO",
- degeneracy = 1,
- kinetics = Arrhenius(A=(9.12e+33, 's^-1'), n=-6.68, Ea=(35217, 'cal/mol'), T0=(1, 'K'),
- Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ index = 117,
+ label = "NH2 + HNO <=> N2H3O",
+ kinetics = PDepArrhenius(
+ pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'),
+ arrhenius = [
+ Arrhenius(A=(2.17e+32, 'cm^3/(mol*s)'), n=-8.34, Ea=(-3237, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(1.86e+33, 'cm^3/(mol*s)'), n=-8.33, Ea=(-3239, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(2.04e+34, 'cm^3/(mol*s)'), n=-8.34, Ea=(-3309, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(1.92e+35, 'cm^3/(mol*s)'), n=-8.36, Ea=(-3474, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(2.85e+36, 'cm^3/(mol*s)'), n=-8.40, Ea=(-3821, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(5.22e+37, 'cm^3/(mol*s)'), n=-8.46, Ea=(-4416, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ ],
+ ),
elementary_high_p = True,
- shortDesc = u"""[Lin2014b]""",
+ shortDesc = u"""[Lin2009c]""",
longDesc =
u"""
-Part of the "N2H4 + N2O4" subset
-k15, p. 284
-T range: 300-3000 K, P = 1 atm
-calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty
+k2, Table II
+CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p)
+
+Also available from [Lin2014b], k15, p. 284, T range: 300-3000 K, P = 1 atm, CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p)
""",
)
entry(
- index = 120,
+ index = 118,
label = "N2H3O <=> NH2NO + H",
degeneracy = 1,
kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'),
@@ -2310,7 +2345,7 @@
)
entry(
- index = 121,
+ index = 119,
label = "N2H2 + NO2 <=> HONO + NNH",
degeneracy = 1,
kinetics = MultiArrhenius(
@@ -2330,7 +2365,7 @@
)
entry(
- index = 122,
+ index = 120,
label = "N2H2 + N2O4 <=> HONO + NO2 + NNH",
degeneracy = 1,
kinetics = Arrhenius(A=(8.79e+00, 'cm^3/(mol*s)'), n=3.10, Ea=(28787, 'cal/mol'), T0=(1, 'K'),
@@ -2346,7 +2381,7 @@
)
entry(
- index = 123,
+ index = 121,
label = "N2H2 + N2O4 <=> HONO + HNO2 + N2",
degeneracy = 1,
kinetics = Arrhenius(A=(2.38e-02, 'cm^3/(mol*s)'), n=3.90, Ea=(13360, 'cal/mol'), T0=(1, 'K'),
@@ -2362,7 +2397,18 @@
)
entry(
- index = 124,
+ index = 122,
+ label = "N2H2 + O <=> NNH + OH",
+ kinetics = Arrhenius(A=(1.11e08, 'cm^3/(mol*s)'), n=1.62, Ea=(805, 'cal/mol'), T0=(1, 'K')),
+ shortDesc = u"""[Sarathy2020]""",
+ longDesc =
+u"""
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 123,
label = "N2H2 + OH <=> NNH + H2O",
degeneracy = 1,
kinetics = MultiArrhenius(
@@ -2382,7 +2428,7 @@
)
entry(
- index = 125,
+ index = 124,
label = "N2O4 + H2O <=> HONO + HNO3",
degeneracy = 1,
kinetics = Arrhenius(A=(4.58e-02, 'cm^3/(mol*s)'), n=4.53, Ea=(29830, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')),
@@ -2397,7 +2443,7 @@
)
entry(
- index = 126,
+ index = 125,
label = "ONONO2 + H2O <=> HONO + HNO3",
degeneracy = 1,
kinetics = Arrhenius(A=(1.93e+06, 'cm^3/(mol*s)'), n=1.88, Ea=(4064, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')),
@@ -2413,7 +2459,7 @@
)
entry(
- index = 127,
+ index = 126,
label = "CH3NO2 <=> CH3 + NO2",
degeneracy = 1,
kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'),
@@ -2432,7 +2478,7 @@
)
entry(
- index = 128,
+ index = 127,
label = "CH3NO2 <=> CH3ONO",
degeneracy = 1,
kinetics = ThirdBody(
@@ -2447,7 +2493,7 @@
)
entry(
- index = 129,
+ index = 128,
label = "CH3NO2 <=> CH3O + NO",
degeneracy = 1,
kinetics = Arrhenius(A=(8.91e+19, 's^-1'), n=-1.84, Ea=(60809, 'cal/mol'), T0=(1, 'K'),
@@ -2464,7 +2510,7 @@
)
entry(
- index = 130,
+ index = 129,
label = "CH3NO2 <=> CH2O + HNO",
degeneracy = 1,
kinetics = Arrhenius(A=(2.15e+17, 's^-1'), n=-0.75, Ea=(60014, 'cal/mol'), T0=(1, 'K'),
@@ -2481,7 +2527,7 @@
)
entry(
- index = 131,
+ index = 130,
label = "CH3ONO <=> CH3O + NO",
degeneracy = 1,
kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'),
@@ -2501,7 +2547,7 @@
)
entry(
- index = 132,
+ index = 131,
label = "CH3 + NO2 <=> CH2(T) + HNO2",
degeneracy = 1,
kinetics = Arrhenius(A=(4.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(39600, 'cal/mol'), T0=(1, 'K')),
@@ -2516,7 +2562,7 @@
)
entry(
- index = 133,
+ index = 132,
label = "CH3 + NO2 <=> CH2(T) + HONO",
degeneracy = 1,
kinetics = Arrhenius(A=(2.0e+14, 'cm^3/(mol*s)'), n=0, Ea=(46900, 'cal/mol'), T0=(1, 'K')),
@@ -2531,7 +2577,7 @@
)
entry(
- index = 1000,
+ index = 133,
label = "CH3 + NO2 <=> CH3O + NO",
degeneracy = 1,
kinetics = Arrhenius(A=(4.0e+13, 'cm^3/(mol*s)'), n=-0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')),
@@ -2620,33 +2666,16 @@
entry(
index = 139,
- label='NH2 + HNO <=> NH3 + NO',
- kinetics=Arrhenius(A=(5.9e+02, 'cm^3/(mol*s)'), n=2.950, Ea=(-3469, 'cal/mol'), T0=(1, 'K')),
- shortDesc=u"""[Glarborg2021]""",
- longDesc=
-u"""Reaction 7, Table 2, Source: [Glarborg2021], Experimental work re-interpreted using direct measurments from
-[Altinay&Macdonald2015]. New parameters obtained with the predicted rate expressions by [ShuchengXu & M.C.Lin2009]
-the potential energy surface of this reaction has been computed by single-point calculations at the
-CCSD(T)/6-311+G(3df,2p) level based on geometries optimized at the CCSD/6-311++G(d,p) level.
-Previously taken from [Lin1996a] in reverse.
-Reaction Part of the "Thermal de-NOx" mechanism
- k1 on p. 7519
- T range: 300-5000 K
- calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory
- Added as a training reaction to H_Abstraction
-""",
-)
-
-entry(
- index = 140,
label = 'NH2 + NO <=> NNH + OH',
kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0.294, Ea=(-866, 'cal/mol'),
T0=(1, 'K')),
shortDesc =u"""[Glarborg2021]""",
longDesc =
-u"""Reaction 5a, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from
-[Altinay&Macdonald2015]. Original information taken from [Song&Golden2001] Shock tube experiments were
-performed behind reflected shockwaves in a stainless steel shock tube. Rates were calculated using their branching
+u"""
+Reaction 5a, Table 2
+Experimental work re-interpreted using direct measurements from [Altinay&Macdonald2015].
+Original information taken from [Song&Golden2001] Shock tube experiments were
+performed behind reflected shockwaves in a stainless steel shock tube. Rates were calculated using their branching
ratio results data and the overall rate coefficient.
Previously taken from [Lin1999a]
@@ -2656,40 +2685,42 @@
)
entry(
- index = 141,
+ index = 140,
label = 'NH2 + NO <=> N2 + H2O',
kinetics = Arrhenius(A=(2.6e+19, 'cm^3/(mol*s)'), n=-2.369, Ea=(870, 'cal/mol'),
T0=(1, 'K')),
shortDesc = u"""[Glarborg2021]""",
longDesc =
-u"""Reaction 5b, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from
-[Altinay&Macdonald2015]. Original information taken from [Song&Golden2001] Shock tube experiments were
-performed behind reflected shockwaves in a stainless steel shock tube. Rates were calculated using their branching
-ratio results data and the overall rate coefficient.
+u"""
+Reaction 5b, Table 2. Experimental work re-interpreted using direct measurements from [Altinay&Macdonald2015].
+Original information taken from [Song&Golden2001]. Shock tube experiments were performed behind reflected shockwaves
+in a stainless steel shock tube. Rates were calculated using their branching ratio results data and the overall rate
+coefficient.
-Previously taken from [Lin1999a].
-Part of the "Thermal de-NOx" mechanism k1b T range: 300-2500 K
+Also available from [Lin1999a].
+Part of the "Thermal de-NOx" mechanism
""",
)
entry(
- index = 142,
+ index = 141,
label = "NH2 + NO <=> N2O + H2",
degeneracy = 1,
- kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)','*|/',2), n=0, Ea=(15700, 'cal/mol'), T0=(1, 'K'), Tmin=(1680, 'K'), Tmax=(2850, 'K')),
- shortDesc = u"""[Hanson1981]""",
+ kinetics = Arrhenius(A=(4.52e+01, 'cm^3/(mol*s)'), n=2.056, Ea=(1879, 'cal/mol'), T0=(1, 'K')),
+ shortDesc = u"""[Klippenstein2000]""",
longDesc =
u"""
Part of the "Thermal de-NOx" mechanism
-k2
-Uncertainty: +100%, -70%
-T range: 1680-2850 K
-Shocktube measurement
+
+Fitted to a three-param Arrhenius expression manually from Fig. 12 in [Klippenstein2000]
+
+Also available from [Hanson1981], k2, Uncertainty: +100%, -70%, Shocktube measurement (ref 35 in [Klippenstein2000]),
+but [Klippenstein2000] claim that the [Hanson1981] rate is too high by 2-3 orders of magnitude.
""",
)
entry(
- index = 143,
+ index = 142,
label = "NH + NO <=> N2O + H",
degeneracy = 1,
kinetics = Arrhenius(A=(1.8e+14, 'cm^3/(mol*s)','*|/',3), n=-0.351, Ea=(-244, 'cal/mol'), T0=(1, 'K')),
@@ -2697,14 +2728,17 @@
longDesc =
u"""
Part of the "Thermal de-NOx" mechanism
-calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level
+
+Miller2011 applied VRC-TST with CASPT2(7e,6o)/aug-cc-pVDZ energies:
+ kinetics = Arrhenius(A=(1.8e+14, 'cm^3/(mol*s)','*|/',3), n=-0.351, Ea=(-244, 'cal/mol'), T0=(1, 'K')),
Also available from [Hanson1981], k3, Shock Tube, Uncertainty: +200%, -70%, T range: 1680-2850 K:
kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(29400, 'cal/mol'), T0=(1, 'K'), Tmin=(1680, 'K'), Tmax=(2850, 'K')),
+Also available from [Baulch2005], p. 937
""",
)
entry(
- index = 144,
+ index = 143,
label = "NH + NO <=> N2 + OH",
degeneracy = 1,
kinetics = Arrhenius(A=(2.7e+12, 'cm^3/(mol*s)'), n=-0.0721, Ea=(-512, 'cal/mol'), T0=(1, 'K')),
@@ -2712,7 +2746,7 @@
longDesc =
u"""
Part of the "Thermal de-NOx" mechanism
-calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level
+calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC level
Also availabvle from [Bozzelli1994]:
kinetics = Arrhenius(A=(6.1e+13, 'cm^3/(mol*s)'), n=-0.50, Ea=(120, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(4000, 'K')),
T range: 300-4000 K, k2a, QRRK
@@ -2720,20 +2754,20 @@
)
entry(
- index = 145,
- label="NH2 + O2 <=> H2NO + O",
+ index = 144,
+ label="NH2 + O2 <=> NH2O + O",
degeneracy=1,
kinetics=Arrhenius(A=(2.6e+11, 'cm^3/(mol*s)'), n=0.4872, Ea=(29050, 'cal/mol'), T0=(1, 'K')),
shortDesc=u"""[Miller2011]""",
longDesc=
u"""
Part of the "Thermal de-NOx" mechanism
- calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level
+ calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC level
""",
)
entry(
- index = 146,
+ index = 145,
label="NH2 + O2 <=> HNO + OH",
degeneracy=1,
kinetics=Arrhenius(A=(2.9e-02, 'cm^3/(mol*s)'), n=3.764, Ea=(18185, 'cal/mol'), T0=(1, 'K')),
@@ -2741,12 +2775,12 @@
longDesc=
u"""
Part of the "Thermal de-NOx" mechanism
- calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC electronic structure calculations level
+ calculated at the (CCSD(T) and QCISD(T)) and multireference CASPT2 and CAS + 1 + 2 + QC level
""",
)
entry(
- index = 147,
+ index = 146,
label = "NH2OH <=> NH2 + OH",
degeneracy = 1,
kinetics = Troe(
@@ -2766,33 +2800,35 @@
)
entry(
- index = 148,
+ index = 147,
label = "NH2 + OH <=> NH + H2O",
degeneracy = 1,
- kinetics = Arrhenius(A=(2.84e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-2246, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
- shortDesc = u"""[Klippenstein2009a]""",
+ kinetics = Arrhenius(A=(4.04e+04, 'cm^3/(mol*s)'), n=2.52, Ea=(-616, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(2000, 'K')),
+ shortDesc = u"""[Sarathy2020]""",
longDesc =
u"""
Part of the "Thermal de-NOx" mechanism
-Table 3, p. 10245
-T range: 300-2500 K
-calculated at the (CCSD(T) and CAS+1+2+QC level
-Train!
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+
+Both [Sarathy2020] and [Klippenstein2009a] reduced Ea by 2 kcal/mol
+since the computed rates were significantly lower than experimental data.
+
+Also available from [Klippenstein2009a], Table 3, p. 10245, calculated at the CCSD(T) and CAS+1+2+QC level:
+ kinetics = Arrhenius(A=(2.84e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-2246, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
""",
)
entry(
- index = 149,
+ index = 148,
label='NH3 + O <=> NH2 + OH',
- kinetics=Arrhenius(A=(4.43e+02, 'cm^3/(mol*s)'), n=3.180, Ea=(6739.9, 'cal/mol'), T0=(1, 'K'),
- Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ kinetics=Arrhenius(A=(4.430e+02, 'cm^3/(mol*s)'), n=3.180, Ea=(6739.9, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
shortDesc=u"""[Stagni2020]""",
longDesc=
-u"""Reaction 4, Table 1, Source: [Stagni2020].The rate of reaction was calculated with CCSD(T) level of theory
-performed using Molpro 2010. Electronic structure calculations were performed determining structures and vibrational
-frequencies at the M06-2X/aug-cc-pVTZ level and energies at the unrestricted CCSDIJT)/aug-cc-pVTZ level, corrected for
-basis set size effect with the change of density fitted (DF) MP2 energies computed using aug-cc-pVQZ and aug-cc-pVTZ
-basis sets.
+u"""
+Reaction 4, Table 1
+CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ
Previously taken from [Klippenstein2009a].
@@ -2806,10 +2842,11 @@
)
entry(
- index = 150,
- label = "NH2OH + OH <=> HNOH + H2O",
+ index = 149,
+ label = "NH2OH + OH <=> NHOH + H2O",
degeneracy = 1,
- kinetics = Arrhenius(A=(1.54e+04, 'cm^3/(mol*s)'), n=2.61, Ea=(-3537, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ kinetics = Arrhenius(A=(1.54e+04, 'cm^3/(mol*s)'), n=2.61, Ea=(-3537, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Klippenstein2009a]""",
longDesc =
u"""
@@ -2822,10 +2859,11 @@
)
entry(
- index = 151,
- label = "NH2OH + OH <=> H2NO + H2O",
+ index = 150,
+ label = "NH2OH + OH <=> NH2O + H2O",
degeneracy = 1,
- kinetics = Arrhenius(A=(1.53e+05, 'cm^3/(mol*s)'), n=2.28, Ea=(-1296, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ kinetics = Arrhenius(A=(1.53e+05, 'cm^3/(mol*s)'), n=2.28, Ea=(-1296, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Klippenstein2009a]""",
longDesc =
u"""
@@ -2838,10 +2876,11 @@
)
entry(
- index = 152,
- label = "NH2OH + NH2 <=> HNOH + NH3",
+ index = 151,
+ label = "NH2OH + NH2 <=> NHOH + NH3",
degeneracy = 1,
- kinetics = Arrhenius(A=(1.08e-01, 'cm^3/(mol*s)'), n=4.00, Ea=(-97, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ kinetics = Arrhenius(A=(1.08e-01, 'cm^3/(mol*s)'), n=4.00, Ea=(-97, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Klippenstein2009a]""",
longDesc =
u"""
@@ -2854,10 +2893,11 @@
)
entry(
- index = 153,
- label = "NH2OH + NH2 <=> H2NO + NH3",
+ index = 152,
+ label = "NH2OH + NH2 <=> NH2O + NH3",
degeneracy = 1,
- kinetics = Arrhenius(A=(9.45e+00, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ kinetics = Arrhenius(A=(9.45e+00, 'cm^3/(mol*s)'), n=3.42, Ea=(-1013, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Klippenstein2009a]""",
longDesc =
u"""
@@ -2870,10 +2910,11 @@
)
entry(
- index = 154,
- label = "NH2OH + NH <=> HNOH + NH2",
+ index = 153,
+ label = "NH2OH + NH <=> NHOH + NH2",
degeneracy = 1,
- kinetics = Arrhenius(A=(2.91e-03, 'cm^3/(mol*s)'), n=4.40, Ea=(1564, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')),
+ kinetics = Arrhenius(A=(2.91e-03, 'cm^3/(mol*s)'), n=4.40, Ea=(1564, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Klippenstein2009a]""",
longDesc =
u"""
@@ -2886,10 +2927,11 @@
)
entry(
- index = 155,
- label = "NH2OH + NH <=> H2NO + NH2",
+ index = 154,
+ label = "NH2OH + NH <=> NH2O + NH2",
degeneracy = 1,
- kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')),
+ kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Klippenstein2009a]""",
longDesc =
u"""
@@ -2897,49 +2939,15 @@
Table 3, p. 10245
T range: 400-2500 K
calculated at the (CCSD(T) and CAS+1+2+QC level
-Train!
-""",
-)
-
-entry(
- index = 156,
- label = "NH + OH <=> H2O + N",
- degeneracy = 1,
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(1.59e+07, 'cm^6/(mol^2*s)'), n=1.737, Ea=(-576, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))),
- shortDesc = u"""[Klippenstein2009a]""",
- longDesc =
-u"""
-Part of the "Thermal de-NOx" mechanism
-Table 3, p. 10245
-T range: 200-2500 K
-calculated at the (CCSD(T) and CAS+1+2+QC level
-Train!
-""",
-)
-
-entry(
- index = 157,
- label = "NH + OH <=> HNO + H",
- degeneracy = 1,
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(3.25e+14, 'cm^6/(mol^2*s)'), n=-0.376, Ea=(-46, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))),
- shortDesc = u"""[Klippenstein2009a]""",
- longDesc =
-u"""
-Part of the "Thermal de-NOx" mechanism
-Table 3, p. 10245
-T range: 200-2500 K
-calculated at the (CCSD(T) and CAS+1+2+QC level
""",
)
entry(
- index = 158,
+ index = 155,
label = "NH + NH <=> N2H2",
degeneracy = 1,
- kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), T0=(1, 'K'),
- Tmin=(200, 'K'), Tmax=(2500, 'K')),
+ kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')),
elementary_high_p = True,
shortDesc = u"""[Klippenstein2009a]""",
longDesc =
@@ -2953,10 +2961,11 @@
)
entry(
- index = 159,
+ index = 156,
label = "NH + NH <=> NH2 + N",
degeneracy = 1,
- kinetics = Arrhenius(A=(5.66e-01, 'cm^3/(mol*s)'), n=3.88, Ea=(342, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ kinetics = Arrhenius(A=(5.66e-01, 'cm^3/(mol*s)'), n=3.88, Ea=(342, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Klippenstein2009a]""",
longDesc =
u"""
@@ -2969,65 +2978,34 @@
)
entry(
- index = 160,
- label = "NH2 + NH <=> N2H2 + H",
- degeneracy = 1,
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(4.26e+14, 'cm^6/(mol^2*s)'), n=-0.272, Ea=(-78, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))),
- shortDesc = u"""[Klippenstein2009a]""",
- longDesc =
-u"""
-Part of the "Thermal de-NOx" mechanism
-Table 3, p. 10245
-T range: 200-2500 K
-calculated at the (CCSD(T) and CAS+1+2+QC level
-Also available from [Hanson1990a]:
- kinetics = Arrhenius(A=(1.50e+15, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')),
-R11 in Table 1, p. 521, T range: 2200-2800 K, Shock Tube
-""",
-)
-
-entry(
- index = 161,
- label = "NH2 + NH <=> NH3 + N",
- degeneracy = 1,
- kinetics = Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')),
- shortDesc = u"""[Klippenstein2009a]""",
- longDesc =
-u"""
-Part of the "Thermal de-NOx" mechanism
-Table 3, p. 10245
-T range: 200-2500 K
-calculated at the (CCSD(T) and CAS+1+2+QC level
-Train!
-""",
-)
-
-entry(
- index = 162,
- label = "NH2 + NH2 <=> N2H2 + H2",
- degeneracy = 1,
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(1.74e+08, 'cm^6/(mol^2*s)'), n=1.02, Ea=(11784, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))),
- shortDesc = u"""[Klippenstein2009a]""",
- longDesc =
+ index=157,
+ label="NH2 + NH2 <=> N2H2 + H2",
+ degeneracy=1,
+ kinetics=ThirdBody(
+ arrheniusLow=Arrhenius(A=(1.74e+08, 'cm^6/(mol^2*s)'), n=1.02, Ea=(11784, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))),
+ shortDesc=u"""[Klippenstein2009a]""",
+ longDesc=
u"""
+N2H4 PES
Part of the "Thermal de-NOx" mechanism
Table 3, p. 10245
T range: 500-2500 K
-calculated at the (CCSD(T) and CAS+1+2+QC level
+calculated at the CCSD(T) and CAS+1+2+QC level
""",
)
entry(
- index = 163,
- label = "NH2 + NH2 <=> H2NN(S) + H2",
- degeneracy = 1,
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(7.17e+04, 'cm^6/(mol^2*s)'), n=1.88, Ea=(8803, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))),
- shortDesc = u"""[Klippenstein2009a]""",
- longDesc =
+ index=158,
+ label="NH2 + NH2 <=> H2NN(S) + H2",
+ degeneracy=1,
+ kinetics=ThirdBody(
+ arrheniusLow=Arrhenius(A=(7.17e+04, 'cm^6/(mol^2*s)'), n=1.88, Ea=(8803, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K'))),
+ shortDesc=u"""[Klippenstein2009a]""",
+ longDesc=
u"""
+N2H4 PES
Part of the "Thermal de-NOx" mechanism
Table 3, p. 10245
T range: 500-2500 K
@@ -3036,17 +3014,19 @@
)
entry(
- index = 164,
- label = "NH2 + NH2 <=> NH3 + NH",
- degeneracy = 1,
- kinetics = Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
- shortDesc = u"""[Klippenstein2009a]""",
- longDesc =
+ index=159,
+ label="NH2 + NH2 <=> NH3 + NH",
+ degeneracy=1,
+ kinetics=Arrhenius(A=(5.64e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(552, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2009a]""",
+ longDesc=
u"""
+N2H4 PES
Part of the "Thermal de-NOx" mechanism
Table 3, p. 10245
T range: 300-2500 K
-calculated at the (CCSD(T) and CAS+1+2+QC level
+calculated at the CCSD(T) and CAS+1+2+QC level
Also available from [Hanson1990a]:
kinetics = Arrhenius(A=(5.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')),
R12 in Table 1, p. 521, T range: 2200-2800 K, Shock Tube
@@ -3057,10 +3037,9 @@
)
entry(
- index = 165,
+ index = 160,
label='NH3 + H <=> NH2 + H2',
- kinetics=Arrhenius(A=(6.4e+05, 'cm^3/(mol*s)'), n=2.390, Ea=(10171, 'cal/mol'),
- T0=(1, 'K')),
+ kinetics=Arrhenius(A=(6.4e+05, 'cm^3/(mol*s)'), n=2.390, Ea=(10171, 'cal/mol'), T0=(1, 'K')),
shortDesc=u"""[Glarborg2021]""",
longDesc=
u"""Reaction 10, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from
@@ -3082,10 +3061,9 @@
)
entry(
- index = 167,
+ index = 161,
label='NH3 + OH <=> NH2 + H2O ',
- kinetics=Arrhenius(A=(2.0e+06, 'cm^3/(mol*s)'), n=2.040, Ea=(566, 'cal/mol'),
- T0=(1, 'K')),
+ kinetics=Arrhenius(A=(2.0e+06, 'cm^3/(mol*s)'), n=2.040, Ea=(566, 'cal/mol'), T0=(1, 'K')),
shortDesc= u"""[Glarborg2021]""",
longDesc=
u"""Reaction 12, Table 2,Source: [Glarborg2021]. Experimental work re-interpreted using direct measurements from
@@ -3105,10 +3083,11 @@
)
entry(
- index = 168,
+ index = 162,
label = "NH3 + NO2 <=> NH2 + HNO2",
degeneracy = 1,
- kinetics = Arrhenius(A=(4.91e+00, 'cm^3/(mol*s)'), n=3.41, Ea=(29880, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')),
+ kinetics = Arrhenius(A=(4.91e+00, 'cm^3/(mol*s)'), n=3.41, Ea=(29880, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')),
shortDesc = u"""[Lin1996a]""",
longDesc =
u"""
@@ -3120,19 +3099,24 @@
)
entry(
- index = 169,
- label = "NH3 + NO2 <=> NH2 + HONO",
- degeneracy = 1,
+ index=163,
+ label="NH2 + HONO <=> NH3 + NO2",
+ kinetics=Arrhenius(A=(6.4e+03, 'cm^3/(mol*s)'), n=2.340, Ea=(-3200, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Glarborg2022]""",
+ longDesc=
+u"""
+Part of the "Thermal de-NOx" mechanism
+Also available from [Lin1997c]
+Glarborg slightly adjusted the rate by Lin to agree with a rate experiment
+
+Available in reverse from [Lin1996a]
kinetics = MultiArrhenius(
arrhenius = [
Arrhenius(A=(2.36e+01, 'cm^3/(mol*s)'), n=3.41, Ea=(22290, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')),
Arrhenius(A=(1.88e+01, 'cm^3/(mol*s)'), n=3.52, Ea=(32598, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')),
],
),
- shortDesc = u"""[Lin1996a]""",
- longDesc =
-u"""
-Part of the "Thermal de-NOx" mechanism
k2b, k2c on p. 7523-7524
T range: 300-5000 K
calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory
@@ -3143,18 +3127,18 @@
)
entry(
- index = 170,
+ index = 164,
label = "NH3 + NO3 <=> HNO3 + NH2",
degeneracy = 1,
kinetics = PDepArrhenius(
- pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'),
- arrhenius = [
- Arrhenius(A=(2.57e+00, 'cm^3/(mol*s)'), n=3.61, Ea=(964, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- Arrhenius(A=(5.67e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(1598, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- Arrhenius(A=(4.61e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(1691, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- Arrhenius(A=(4.06e+00, 'cm^3/(mol*s)'), n=3.57, Ea=(1689, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- Arrhenius(A=(3.85e+00, 'cm^3/(mol*s)'), n=3.58, Ea=(1679, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- Arrhenius(A=(3.63e+00, 'cm^3/(mol*s)'), n=3.59, Ea=(1669, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ pressures=([1, 10, 100, 760, 7600, 76000], 'torr'),
+ arrhenius=[
+ Arrhenius(A=(2.57e+00, 'cm^3/(mol*s)'), n=3.61, Ea=(964, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(5.67e+00, 'cm^3/(mol*s)'), n=3.53, Ea=(1598, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(4.61e+00, 'cm^3/(mol*s)'), n=3.56, Ea=(1691, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(4.06e+00, 'cm^3/(mol*s)'), n=3.57, Ea=(1689, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(3.85e+00, 'cm^3/(mol*s)'), n=3.58, Ea=(1679, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(3.63e+00, 'cm^3/(mol*s)'), n=3.59, Ea=(1669, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
],
),
shortDesc = u"""[Lin2010c]""",
@@ -3169,18 +3153,18 @@
)
entry(
- index = 171,
- label = "HNO3 + NH2 <=> H2NO + HONO",
+ index = 165,
+ label = "HNO3 + NH2 <=> NH2O + HONO",
degeneracy = 1,
kinetics = PDepArrhenius(
pressures = ([1, 10, 100, 760, 7600, 76000], 'torr'),
arrhenius = [
- Arrhenius(A=(8.91e+04, 'cm^3/(mol*s)'), n=2.00, Ea=(24641, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- Arrhenius(A=(1.36e+07, 'cm^3/(mol*s)'), n=1.40, Ea=(26390, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- Arrhenius(A=(5.09e+08, 'cm^3/(mol*s)'), n=0.99, Ea=(28353, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- Arrhenius(A=(1.73e+08, 'cm^3/(mol*s)'), n=1.17, Ea=(29562, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- Arrhenius(A=(7.17e+04, 'cm^3/(mol*s)'), n=2.19, Ea=(29870, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- Arrhenius(A=(3.46e-02, 'cm^3/(mol*s)'), n=4.04, Ea=(28946, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(8.91e+04, 'cm^3/(mol*s)'), n=2.00, Ea=(24641, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(1.36e+07, 'cm^3/(mol*s)'), n=1.40, Ea=(26390, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(5.09e+08, 'cm^3/(mol*s)'), n=0.99, Ea=(28353, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(1.73e+08, 'cm^3/(mol*s)'), n=1.17, Ea=(29562, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(7.17e+04, 'cm^3/(mol*s)'), n=2.19, Ea=(29870, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(3.46e-02, 'cm^3/(mol*s)'), n=4.04, Ea=(28946, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
],
),
shortDesc = u"""[Lin2010c]""",
@@ -3194,55 +3178,55 @@
)
entry(
- index = 172,
+ index = 166,
label='NH2 + NO2 <=> N2O + H2O',
- kinetics=Arrhenius(A=(2.2e+11, 'cm^3/(mol*s)'), n=0.11, Ea=(-1186, 'cal/mol'),
- T0=(1, 'K')),
- shortDesc=u"""[Glarborg2018]""",
+ kinetics=Arrhenius(A=(4.3e+17, 'cm^3/(mol*s)'), n=-1.874, Ea=(588, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Glarborg2022]""",
longDesc=
-u"""Reaction 67, Table 9, Source:[Glarborg2018]. Thermochemistry updated using the Active Thermochemical Tables (ATcT) approach.
+u"""
+Part of the "Thermal de-NOx" mechanism
+
+Reaction 67, Table 9, Source:[Glarborg2018]. Thermochemistry updated using the Active Thermochemical Tables (ATcT) approach.
Rate parameters for the gas-phase reaction is surveyed, based on available information from experiments and high-level of theory.
Also was evaluated against experimental data.
-Previously taken from [Marshall2013]
-
-Part of the "Thermal de-NOx" mechanism
- k1a 3 on p. 9019
- T range: 300-2000 K
- calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory
- +UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies,
- CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections,
- CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections,
- and B3LYP/6-311++G(d,p) anharmonic ZPE corrections
+Also available from [Marshall2013]
+k1a 3 on p. 9019
+T range: 300-2000 K
+calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory
++UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies,
+CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections,
+CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections,
+and B3LYP/6-311++G(d,p) anharmonic ZPE corrections
""",
)
entry(
- index = 173,
- label = 'NH2 + NO2 <=> H2NO + NO',
- kinetics = Arrhenius(A=(8.6e+11, 'cm^3/(mol*s)'), n=0.11, Ea=(-1186, 'cal/mol'),
- T0=(1, 'K')),
+ index = 167,
+ label = 'NH2 + NO2 <=> NH2O + NO',
+ kinetics = Arrhenius(A=(8.6e+11, 'cm^3/(mol*s)'), n=0.11, Ea=(-1186, 'cal/mol'), T0=(1, 'K')),
shortDesc = u"""[Glarborg2018]""",
longDesc =
-u"""Reaction 68, Table 9, Source:[Glarborg2018]. Thermochemistry updated using the Active Thermochemical Tables (ATcT) approach.
+u"""
+Part of the "Thermal de-NOx" mechanism
+
+Reaction 68, Table 9, Source:[Glarborg2018]. Thermochemistry updated using the Active Thermochemical Tables (ATcT) approach.
Rate parameters for the gas-phase reaction is surveyed, based on available information from experiments and high-level of theory.
Also was evaluated against experimental data.
-Previously taken from [Marshall2013]
-
-Part of the "Thermal de-NOx" mechanism
- k1a 3 on p. 9019
- T range: 300-2000 K
- calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory
- +UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies,
- CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections,
- CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections,
- and B3LYP/6-311++G(d,p) anharmonic ZPE corrections
+Also available from [Marshall2013]
+k1a 3 on p. 9019
+T range: 300-2000 K
+calculations done at the RQCISD(T)/CBS(QZ,5Z)//B3LYP/6-311++G(d,p) level of theory
++UCCSD(T)/cc-pVTZ rovibrational analysis with UCCSD-(T)/CBS(aug-cc-pVQZ′,aug-cc-pV5Z′) energies,
+CCSDT(Q)/cc-pVDZ higher order corrections, CCSD(T,full)/CBS-(TZ,QZ) core−valence corrections,
+CI/aug-cc-pcVTZ relativistic corrections, HF/cc-pVTZ diagonal Born−Oppenheimer corrections,
+and B3LYP/6-311++G(d,p) anharmonic ZPE corrections
""",
)
entry(
- index = 174,
+ index = 168,
label = "NH2 + NO2 <=> HNNO + OH",
degeneracy = 1,
duplicate = True,
@@ -3268,12 +3252,12 @@
)
entry(
- index = 175,
+ index = 169,
label = "NO2 <=> NO + O",
degeneracy = 1,
kinetics = Lindemann(
- arrheniusHigh = Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')),
- arrheniusLow = Arrhenius(A=(3.98e+15, 'cm^3/(mol*s)'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K'))),
+ arrheniusHigh=Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')),
+ arrheniusLow=Arrhenius(A=(3.98e+15, 'cm^3/(mol*s)'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K'))),
elementary_high_p = True,
shortDesc = u"""[Hanson1997]""",
longDesc =
@@ -3286,10 +3270,11 @@
)
entry(
- index = 176,
+ index = 170,
label = "NO2 + NO2 <=> NO + NO + O2",
degeneracy = 1,
- kinetics = Arrhenius(A=(4.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(27600, 'cal/mol'), T0=(1, 'K'), Tmin=(625, 'K'), Tmax=(2100, 'K')),
+ kinetics = Arrhenius(A=(4.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(27600, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(625, 'K'), Tmax=(2100, 'K')),
shortDesc = u"""[Lin1998b]""",
longDesc =
u"""
@@ -3300,10 +3285,11 @@
)
entry(
- index = 177,
+ index = 171,
label = "NO2 + NO2 <=> NO3 + NO",
degeneracy = 1,
- kinetics = Arrhenius(A=(1.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(25800, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')),
+ kinetics = Arrhenius(A=(1.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(25800, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')),
shortDesc = u"""[Hanson1997]""",
longDesc =
u"""
@@ -3314,7 +3300,7 @@
)
entry(
- index = 178,
+ index = 172,
label = "HONO + NO2 <=> HNO3 + NO",
degeneracy = 1,
duplicate = True,
@@ -3337,14 +3323,19 @@
)
entry(
- index = 179,
+ index = 173,
label = "HNO + NO2 <=> HONO + NO",
degeneracy = 1,
- kinetics = Arrhenius(A=(4.42e+04, 'cm^3/(mol*s)'), n=2.64, Ea=(4042, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')),
- shortDesc = u"""[Lin1998f]""",
+ kinetics = Arrhenius(A=(7.847e+02, 'cm^3/(mol*s)'), n=3.1, Ea=(3882, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')),
+ shortDesc = u"""[Luo2019]""",
longDesc =
u"""
Part of the "NO2 decomposition" subset
+Based on a shock tube measurement
+
+Also available from [Lin1998f]
+ kinetics = Arrhenius(A=(4.42e+04, 'cm^3/(mol*s)'), n=2.64, Ea=(4042, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')),
T range: 300-5000 K
calculations done at the B3LYP/6-311G-(d,p)//B3LYP/6-311G(d,p) level of theory
This route produces the cis-HONO, two other routes that produce the trans-HONO product exist, yet their rates are much smaller
@@ -3352,7 +3343,7 @@
)
entry(
- index = 180,
+ index = 174,
label = "N2O + H <=> N2 + OH",
degeneracy = 1,
kinetics = Arrhenius(A=(6.4e+07, 'cm^3/(mol*s)'), n=1.835, Ea=(13492, 'cal/mol'), T0=(1, 'K')),
@@ -3368,10 +3359,11 @@
)
entry(
- index = 181,
+ index = 175,
label = "N2O + CO <=> N2 + CO2",
degeneracy = 1,
- kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(20330, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2500, 'K')),
+ kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(20330, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Herron1991]""",
longDesc =
u"""
@@ -3382,10 +3374,11 @@
)
entry(
- index = 182,
+ index = 176,
label = "NO2 + HCO <=> CO + HONO",
degeneracy = 1,
- kinetics = Arrhenius(A=(1.24e+23, 'cm^3/(mol*s)'), n=-3.29, Ea=(2355, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ kinetics = Arrhenius(A=(1.24e+23, 'cm^3/(mol*s)'), n=-3.29, Ea=(2355, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
shortDesc = u"""[Lin1990]""",
longDesc =
u"""
@@ -3396,10 +3389,11 @@
)
entry(
- index = 183,
+ index = 177,
label = "HONO + H <=> H2 + NO2",
degeneracy = 1,
- kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')),
+ kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')),
shortDesc = u"""[Lin1997a]""",
longDesc =
u"""
@@ -3411,11 +3405,12 @@
)
entry(
- index = 184,
+ index = 178,
label = "NO <=> N + O",
degeneracy = 1,
kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(9.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(148000, 'cal/mol'), T0 = (1, 'K'), Tmin=(2400, 'K'), Tmax=(6200, 'K')),
+ arrheniusLow = Arrhenius(A=(9.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(148000, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(2400, 'K'), Tmax=(6200, 'K')),
efficiencies={'N#N': 1.5, 'O=C=O': 2.5}),
shortDesc = u"""[Herron1991]""",
longDesc =
@@ -3428,10 +3423,11 @@
)
entry(
- index = 185,
+ index = 179,
label = "NO2 + HCO <=> H + CO2 + NO",
degeneracy = 1,
- kinetics = Arrhenius(A=(8.39e+15, 'cm^3/(mol*s)'), n=-0.75, Ea=(1930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ kinetics = Arrhenius(A=(8.39e+15, 'cm^3/(mol*s)'), n=-0.75, Ea=(1930, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
shortDesc = u"""[Lin1990]""",
longDesc =
u"""
@@ -3442,27 +3438,11 @@
)
entry(
- index = 186,
- label = "HNO + H <=> NO + H2",
- degeneracy = 1,
- kinetics = Arrhenius(A=(4.46e+11, 'cm^3/(mol*s)'), n=0.720, Ea=(655, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""[Page1992]""",
- longDesc =
-u"""
-Part of the "NOx" subset
-T range: 200-3000 K
-calculations done at the CASSCF//(CASSCF and CISD) levels of theory
-Also available (in reverse direction) from Tando and Asaba 1976, as reported by [Herron1991] in T range: 2020-3250 K:
- kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(56500, 'cal/mol'), T0=(1, 'K')),
-Added as a training reaction to H_Abstraction
-""",
-)
-
-entry(
- index = 187,
+ index = 180,
label = "HONO + H <=> OH + HNO",
degeneracy = 1,
- kinetics = Arrhenius(A=(5.64e+10, 'cm^3/(mol*s)'), n=0.86, Ea=(4970, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')),
+ kinetics = Arrhenius(A=(5.64e+10, 'cm^3/(mol*s)'), n=0.86, Ea=(4970, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')),
shortDesc = u"""[Lin1997a]""",
longDesc =
u"""
@@ -3473,24 +3453,11 @@
)
entry(
- index = 188,
- label = "HONO + H <=> H2O + NO",
- degeneracy = 1,
- kinetics = Arrhenius(A=(8.13e+06, 'cm^3/(mol*s)'), n=1.89, Ea=(3847, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3500, 'K')),
- shortDesc = u"""[Lin1997a]""",
- longDesc =
-u"""
-Part of the "NOx" subset
-T range: 300-3500 K
-G2 and BAC-MP4
-""",
-)
-
-entry(
- index = 189,
+ index = 181,
label = "HONO + HONO <=> H2O + NO2 + NO",
degeneracy = 1,
- kinetics = Arrhenius(A=(3.49e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(12140, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')),
+ kinetics = Arrhenius(A=(3.49e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(12140, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(5000, 'K')),
shortDesc = u"""[Lin1998c]""",
longDesc =
u"""
@@ -3501,10 +3468,11 @@
)
entry(
- index = 190,
+ index = 182,
label = "HNO3 + H <=> H2 + NO3",
degeneracy = 1,
- kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin1997b]""",
longDesc =
u"""
@@ -3516,10 +3484,11 @@
)
entry(
- index = 191,
+ index = 183,
label = "HNO3 + H <=> OH + HONO",
degeneracy = 1,
- kinetics = Arrhenius(A=(3.82e+05, 'cm^3/(mol*s)'), n=2.30, Ea=(6977, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ kinetics = Arrhenius(A=(3.82e+05, 'cm^3/(mol*s)'), n=2.30, Ea=(6977, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin1997b]""",
longDesc =
u"""
@@ -3531,10 +3500,11 @@
)
entry(
- index = 192,
+ index = 184,
label = "HNO3 + H <=> H2O + NO2",
degeneracy = 1,
- kinetics = Arrhenius(A=(6.08e+01, 'cm^3/(mol*s)'), n=3.29, Ea=(6286, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ kinetics = Arrhenius(A=(6.08e+01, 'cm^3/(mol*s)'), n=3.29, Ea=(6286, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin1997b]""",
longDesc =
u"""
@@ -3545,85 +3515,74 @@
)
entry(
- index = 193,
- label = "HNNO2 <=> N2O + OH",
- degeneracy = 1,
- kinetics = Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'),
- Tmin=(500, 'K'), Tmax=(2000, 'K')),
- elementary_high_p = True,
- shortDesc = u"""[Lin1998d]""",
- longDesc =
-u"""
-Part of the "NOx" subset
-T range: 500-2000 K
-calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory
-k1b_inf, p. 8892
-k_inf was taken. the study also reports k_200atm and k_1atm.
-""",
-)
-
-entry(
- index = 194,
- label = "NH + NO2 <=> HNNO2",
- degeneracy = 1,
- kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K'),
- Tmin=(500, 'K'), Tmax=(3000, 'K')),
- elementary_high_p = True,
- shortDesc = u"""[Lin1998d]""",
- longDesc =
-u"""
-Part of the "NOx" subset
-T range: 500-3000 K
-calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory
-k3a, p. 8893
-No stabilization at low pressures, only K3a_inf is given (k3a_low = 0)
-reverse rate also available from the same study (k1a)
-Added as a training reaction to Birad_R_Recombination
-""",
+ index=185,
+ label="HNNO2 <=> NO2 + NH",
+ kinetics=Arrhenius(A=(1.00e+15, 's^-1'), n=0, Ea=(38160, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')),
+ elementary_high_p=True,
+ shortDesc=u"""[Lin1998d]""",
+ longDesc=
+ u"""
+ Part of the "NOx" subset
+ k1a,inf
+ B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p)
+
+ [Lin1998d] gave k1a,inf and k1a,1atm. We can fit it into Lindemann form:
+ kinetics=Lindemann(
+ arrheniusHigh=Arrhenius(A=(1.00e+15, 's^-1'), n=0, Ea=(38160, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')),
+ # arrheniusLow=Arrhenius(A=(6.09e+44, 's^-1'), n=-9.92, Ea=(46900, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), # given in s^-1 units, converted below
+ arrheniusLow=Arrhenius(A=(5.06e+40, 'cm^3/(mol*s)'), n=-9.92, Ea=(46900, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))),
+ arrheniusLow (k1a,1atm) was given in s^-1 units, here multiplied by P/RT where P=1bar to get to cm^3/(mol*s) units
+ P/RT = 12.0e+03 cm^3/(mol*K) / T
+ """,
)
entry(
- index = 195,
- label = "NH + NO2 <=> N2O + OH",
- degeneracy = 1,
- kinetics = ThirdBody(
- arrheniusLow = Arrhenius(A=(2.08e+13, 'cm^6/(mol^2*s)'), n=-0.49, Ea=(715, 'cal/mol'), T0 = (1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K'))),
- shortDesc = u"""[Lin1998d]""",
- longDesc =
-u"""
-Part of the "NOx" subset
-T range: 500-3000 K
-calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory
-k3b, p. 8893
-No production of N2O at the high pressure limit (k3b_inf = 0)
-""",
+ index=186,
+ label="HNNO2 <=> N2O + OH",
+ kinetics=Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')),
+ elementary_high_p=True,
+ shortDesc=u"""[Lin1998d]""",
+ longDesc=
+ u"""
+ Part of the "NOx" subset
+ k1b,inf
+
+ [Lin1998d] gave k1a,inf and k1a,1atm. We can fit it into Lindemann form:
+ kinetics=Lindemann(
+ arrheniusHigh=Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')),
+ # arrheniusLow=Arrhenius(A=(1.36e+54, 's^-1'), n=-13.16, Ea=(44241, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))), # given in s^-1 units, converted below
+ arrheniusLow=Arrhenius(A=(1.13e+50, 'cm^3/(mol*s)'), n=-13.16, Ea=(44241, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K'))),
+ arrheniusLow (k1a,1atm) was given in s^-1 units, here multiplied by P/RT where P=1bar to get to cm^3/(mol*s) units
+ P/RT = 12.0e+03 cm^3/(mol*K) / T
+
+ """,
)
entry(
- index = 196,
- label = "NH + NO2 <=> HNO + NO",
- degeneracy = 1,
- kinetics = Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""[Lin1998d]""",
- longDesc =
+ index=187,
+ label="NO2 + NH <=> HNO + NO",
+ degeneracy=1,
+ kinetics=Arrhenius(A=(1.25e+06, 'cm^3/(mol*s)'), n=1.96, Ea=(2345, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[Lin1998d]""",
+ longDesc=
u"""
Part of the "NOx" subset
-T range: 300-3000 K
calculations done at the B3LYP/6-311D(d,p)//B3LYP/6-311D(d,p) level of theory
k4, p. 8894
""",
)
entry(
- index = 197,
- label = "HCO + HNO <=> CH2O + NO",
- degeneracy = 1,
- kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""[Lin2004]""",
- longDesc =
+ index=188,
+ label="HCO + HNO <=> CH2O + NO",
+ degeneracy=1,
+ kinetics=Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[Lin2004]""",
+ longDesc=
u"""
Part of the "NOx" subset
-T range: 200-3000 K
calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory
k1, p. 211
Added as a training reaction to H_Abstraction
@@ -3631,10 +3590,11 @@
)
entry(
- index = 198,
- label = "HCO + HNO <=> H2NO + CO",
+ index = 189,
+ label = "HCO + HNO <=> NH2O + CO",
degeneracy = 1,
- kinetics = Arrhenius(A=(4.90e+01, 'cm^3/(mol*s)'), n=3.27, Ea=(1755, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ kinetics = Arrhenius(A=(4.90e+01, 'cm^3/(mol*s)'), n=3.27, Ea=(1755, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin2004]""",
longDesc =
u"""
@@ -3646,17 +3606,18 @@
)
entry(
- index = 199,
- label = "HCO + HNO <=> HNOH + CO",
+ index = 190,
+ label = "HCO + HNO <=> NHOH + CO",
degeneracy = 1,
- kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')),
+ kinetics = Arrhenius(A=(1.31e+13, 'cm^3/(mol*s)'), n=-0.205, Ea=(3647, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin2004]""",
longDesc =
u"""
Part of the "NOx" subset
T range: 1000-3000 K
calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory
-k4(HNOH+CO), p. 213
+k4(NHOH+CO), p. 213
The Low T (200-400 K) rate is:
kinetics = Arrhenius(A=(1.04e-07, 'cm^3/(mol*s)'), n=6.23, Ea=(-3291, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(400, 'K')),
@@ -3666,10 +3627,11 @@
)
entry(
- index = 200,
+ index = 191,
label = "HCO + NO <=> HNO + CO",
degeneracy = 1,
- kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ kinetics = Arrhenius(A=(1.04e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(-1765, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin2005c]""",
longDesc =
u"""
@@ -3683,10 +3645,11 @@
)
entry(
- index = 201,
+ index = 192,
label = "NH3 + HNO3 <=> H2NNO2 + H2O",
degeneracy = 1,
- kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ kinetics = Arrhenius(A=(8.1e-01, 'cm^3/(mol*s)'), n=3.47, Ea=(43060, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
shortDesc = u"""[Lin1998e]""",
longDesc =
u"""
@@ -3697,7 +3660,7 @@
)
entry(
- index = 202,
+ index = 193,
label = "NH3 + HNO3 <=> H2NONO + H2O",
degeneracy = 1,
kinetics = Arrhenius(A=(2.32e+01, 'cm^3/(mol*s)'), n=3.50, Ea=(44930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
@@ -3711,7 +3674,7 @@
)
entry(
- index = 203,
+ index = 194,
label = "CH2O + NO2 <=> HCO + HONO",
degeneracy = 3,
kinetics = Arrhenius(A=(1.42e-07, 'cm^3/(mol*s)'), n=5.64, Ea=(9221, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
@@ -3728,7 +3691,7 @@
)
entry(
- index = 204,
+ index = 195,
label = "CH2O + NO2 <=> HCO + HNO2",
degeneracy = 1,
kinetics = Arrhenius(A=(1.07e-01, 'cm^3/(mol*s)'), n=4.22, Ea=(19852, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
@@ -3743,7 +3706,7 @@
)
entry(
- index = 205,
+ index = 196,
label = "HONO + O3 <=> HNO3 + O2",
degeneracy = 1,
duplicate = True,
@@ -3764,7 +3727,7 @@
)
entry(
- index = 206,
+ index = 197,
label = "O3 <=> O2 + O",
degeneracy = 1,
kinetics = ThirdBody(
@@ -3779,7 +3742,7 @@
)
entry(
- index = 207,
+ index = 198,
label = "HONO + NH3 <=> NH2NO + H2O",
degeneracy = 1,
duplicate = True,
@@ -3800,7 +3763,7 @@
)
entry(
- index = 208,
+ index = 199,
label = "HNO3 + OH <=> H2O + NO3",
degeneracy = 1,
kinetics = Arrhenius(A=(8.73e+00, 'cm^3/(mol*s)'), n=3.50, Ea=(-1667, 'cal/mol'), T0=(1, 'K'), Tmin=(750, 'K'), Tmax=(1500, 'K')),
@@ -3816,9 +3779,8 @@
)
entry(
- index = 209,
- label = "OH + NO2 <=> HNO3",
- degeneracy = 1,
+ index = 200,
+ label = "NO2 + OH <=> HNO3",
kinetics = Lindemann(
arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-42, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')),
arrheniusLow = Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3118, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))),
@@ -3827,16 +3789,15 @@
longDesc =
u"""
Part of the "NOx" subset
-k_inf_a on p. 44
-T range: 200-2000 K
Also available from [Lin1998a] at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory, T range: 300-2000 K (k_inf_a on p. 44):
kinetics = Arrhenius(A=(1.45e+13, 'cm^3/(mol*s)'), n=0, Ea=(-477, 'cal/mol'), T0=(1, 'K')),
+Also available from J. Troe, J. Phys. Chem. A, 2012, 116(24), 6387-6393, doi: 10.1021/jp212095n for 220-430 K
""",
)
entry(
- index = 210,
- label = "OH + NO2 <=> HOONO",
+ index = 201,
+ label = "NO2 + OH <=> HOONO",
degeneracy = 1,
kinetics = Lindemann(
arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')),
@@ -3852,7 +3813,7 @@
)
entry(
- index = 211,
+ index = 202,
label = "NO2 + OH <=> NO + HO2",
degeneracy = 1,
kinetics = Arrhenius(A=(2.00e+06, 'cm^3/(mol*s)'), n=2.00, Ea=(3000, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
@@ -3868,11 +3829,13 @@
Also available from [Troe1975]:
kinetics = Arrhenius(A=(4.5e+12, 'cm^3/(mol*s)','+|-',1e+12), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(1700, 'K')),
+
+Also available from Baulch et al., J.Phys. Chem. Ref. Data, 2005, 34: 757-1397
""",
)
entry(
- index = 212,
+ index = 203,
label = "NO2 + CO <=> NO + CO2",
degeneracy = 1,
kinetics = Arrhenius(A=(8.91e+13, 'cm^3/(mol*s)'), n=0, Ea=(67200, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')),
@@ -3886,42 +3849,45 @@
)
entry(
- index = 213,
- label = "NH + O2 <=> HNO + O",
- degeneracy = 1,
- kinetics = Arrhenius(A=(4.61e+05, 'cm^3/(mol*s)'), n=2.0, Ea=(6500, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')),
- shortDesc = u"""[Miller1992]""",
- longDesc =
+ index=204,
+ label="HNCO + O <=> NCO + OH",
+ kinetics=Arrhenius(A=(3.63e+03, 'cm^3/(mol*s)'), n=2.88, Ea=(10107, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Sarathy2020]""",
+ longDesc=
u"""
-Part of the "NOx" subset
-T range: 300-3300 K
-k3
-BAC-MP4
+Part of the "Prompt NO, NCN subset" mechanism
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
""",
)
entry(
- index = 214,
- label = "NH + O2 <=> NO + OH",
- degeneracy = 1,
- kinetics = Arrhenius(A=(1.28e+06, 'cm^3/(mol*s)'), n=1.5, Ea=(100, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')),
- shortDesc = u"""[Miller1992]""",
- longDesc =
+ index=205,
+ label="NH + O2 <=> NO + OH",
+ kinetics=Arrhenius(A=(1.28e+06, 'cm^3/(mol*s)'), n=1.5, Ea=(100, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')),
+ shortDesc=u"""[Miller1992]""",
+ longDesc=
u"""
Part of the "NOx" subset
-T range: 300-3300 K
k4
BAC-MP4
+
+Also available from R. Talipov et al., J. Phys. Chem. A 2009, 113(23), 6468-6476, doi: 10.1021/jp902527a
+which suggests a significantly lower rate (see rate coefficient on NIST kinetics)
+Experimental data (though old) agree with the [Miller1992] rate.
+
+NOx2018 suggest a different rate, similar to ours but lower above 1100 K, we can consider shifting to that:
+NH+O2=HNO+O 2.4E13 0.000 13850
+! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005
+! Final value used in P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68
""",
)
entry(
- index = 215,
- label = "N2O5 + H2O <=> HNO3 + HNO3",
- degeneracy = 1,
- kinetics = Arrhenius(A=(5.73e+07, 'cm^3/(mol*s)'), n=3.354, Ea=(15700, 'cal/mol'), T0=(298, 'K'), Tmin=(180, 'K'), Tmax=(1800, 'K')),
- shortDesc = u"""[Marshall2014]""",
- longDesc =
+ index=206,
+ label="N2O5 + H2O <=> HNO3 + HNO3",
+ kinetics=Arrhenius(A=(5.73e+07, 'cm^3/(mol*s)'), n=3.354, Ea=(15700, 'cal/mol'), T0=(298, 'K'), Tmin=(180, 'K'), Tmax=(1800, 'K')),
+ shortDesc=u"""[Marshall2014]""",
+ longDesc=
u"""
Part of the "NOx" subset
p. 11413
@@ -3931,7 +3897,7 @@
)
entry(
- index = 216,
+ index = 207,
label = "CN + OH <=> NCO + H",
degeneracy = 1,
kinetics = Arrhenius(A=(4.00e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(1250, 'K'), Tmax=(1863, 'K')),
@@ -3946,7 +3912,7 @@
)
entry(
- index = 217,
+ index = 208,
label = "HCN + O <=> NH + CO",
degeneracy = 1,
kinetics = Arrhenius(A=(5.4e+08, 'cm^3/(mol*s)'), n=1.21, Ea=(7650, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
@@ -3960,38 +3926,75 @@
)
entry(
- index = 218,
- label = "HCN + H <=> H2 + CN",
+ index = 209,
+ label = "HCN + H <=> CN + H2",
degeneracy = 1,
- kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')),
- shortDesc = u"""[Herron1991]""",
+ kinetics = Arrhenius(A=(2.09e+09, 'cm^3/(mol*s)'), n=1.92, Ea=(26229, 'cal/mol'), T0=(1, 'K')),
+ shortDesc = u"""[Sarathy2020]""",
longDesc =
u"""
Part of the "HCN" subset
-T range: 300-1000 K
-Reviewed by Bailch et al. 1981, as reported by [Herron1991] p. 654
-Added as a training reaction to H_Abstraction
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+
+Also available from [Herron1991], Reviewed by Bailch et al. 1981, as reported by [Herron1991] p. 654
""",
)
entry(
- index = 219,
- label = "HCN + OH <=> H2O + CN",
+ index = 210,
+ label = "HCN + OH <=> CN + H2O",
degeneracy = 1,
- kinetics = Arrhenius(A=(2.2e+07, 'cm^3/(mol*s)'), n=1.5, Ea=(7724, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')),
- shortDesc = u"""[Herron1991]""",
+ kinetics = Arrhenius(A=(7.69e+03, 'cm^3/(mol*s)'), n=2.78, Ea=(13054, 'cal/mol'), T0=(1, 'K')),
+ shortDesc = u"""[Sarathy2020]""",
longDesc =
u"""
Part of the "HCN" subset
-T range: 298-2840 K
-Review and reccomendation, p. 656, 13,5(a)
-Added as a training reaction to H_Abstraction
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+
+Also available from [Herron1991], review and recommendation, p. 656, 13,5(a)
""",
)
entry(
- index = 220,
- label = "HCN + OH <=> H + NCOH",
+ index = 211,
+ label = "HCN + HO2 <=> CN + H2O2",
+ degeneracy = 1,
+ kinetics = Arrhenius(A=(4.61e+04, 'cm^3/(mol*s)'), n=2.54, Ea=(41604, 'cal/mol'), T0=(1, 'K')),
+ shortDesc = u"""[Sarathy2020]""",
+ longDesc =
+u"""
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 212,
+ label = "HCN + O2 <=> CN + HO2",
+ degeneracy = 1,
+ kinetics = Arrhenius(A=(4.56e+08, 'cm^3/(mol*s)'), n=2.29, Ea=(88454, 'cal/mol'), T0=(1, 'K')),
+ shortDesc = u"""[Sarathy2020]""",
+ longDesc =
+u"""
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 213,
+ label = "HNCO + OH <=> NCO + H2O",
+ degeneracy = 1,
+ kinetics = Arrhenius(A=(1.15e+00, 'cm^3/(mol*s)'), n=3.64, Ea=(1182, 'cal/mol'), T0=(1, 'K')),
+ shortDesc = u"""[Sarathy2020]""",
+ longDesc =
+u"""
+Part of the "Prompt NO, NCN subset" mechanism
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 214,
+ label = "HCN + OH <=> NCOH + H",
degeneracy = 1,
kinetics = Arrhenius(A=(3.2e+04, 'cm^3/(mol*s)'), n=2.45, Ea=(12120, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')),
shortDesc = u"""[Herron1991]""",
@@ -4004,7 +4007,7 @@
)
entry(
- index = 221,
+ index = 215,
label = "HCN + OH <=> NH2 + CO",
degeneracy = 1,
kinetics = Arrhenius(A=(7.83e-04, 'cm^3/(mol*s)'), n=4.00, Ea=(4000, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
@@ -4020,8 +4023,8 @@
)
entry(
- index = 222,
- label = "HCN + OH <=> H + HNCO",
+ index = 216,
+ label = "HCN + OH <=> HNCO + H",
degeneracy = 1,
kinetics = Arrhenius(A=(5.6e-06, 'cm^3/(mol*s)'), n=4.71, Ea=(-493, 'cal/mol'), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(2840, 'K')),
shortDesc = u"""[Herron1991]""",
@@ -4034,7 +4037,32 @@
)
entry(
- index = 223,
+ index = 217,
+ label = "HCN + O <=> CN + OH",
+ degeneracy = 1,
+ kinetics = Arrhenius(A=(1.57e+08, 'cm^3/(mol*s)'), n=1.82, Ea=(27825, 'cal/mol'), T0=(1, 'K')),
+ shortDesc = u"""[Sarathy2020]""",
+ longDesc =
+u"""
+Part of the "Prompt NO" mechanism
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 218,
+ label = "HCN <=> HNC",
+ kinetics = Arrhenius(A=(8.98e+10, 's^-1'), n=0.92, Ea=(42512, 'cal/mol'), T0=(1, 'K')),
+ shortDesc = u"""[Sarathy2020]""",
+ longDesc =
+u"""
+Part of the "HCN" subset
+CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p)
+""",
+)
+
+entry(
+ index = 219,
label = "CH4 + NO2 <=> HONO + CH3",
degeneracy = 1,
kinetics = Arrhenius(A=(1.71e+13, 'cm^3/(mol*s)'), n=0, Ea=(32450, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1650, 'K')),
@@ -4053,7 +4081,7 @@
)
entry(
- index = 224,
+ index = 220,
label = "CH4 + NO2 <=> HNO2 + CH3",
degeneracy = 1,
kinetics = Arrhenius(A=(1.985e+13, 'cm^3/(mol*s)'), n=0, Ea=(36685, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1650, 'K')),
@@ -4071,7 +4099,7 @@
)
entry(
- index = 225,
+ index = 221,
label = "C2H5ONO <=> CH3CHO + HNO",
degeneracy = 1,
kinetics = Arrhenius(A=(9.85e+15, 's^-1'), n=0, Ea=(41760, 'cal/mol'), T0=(1, 'K'),
@@ -4087,7 +4115,6 @@
The A factor is taken from the reaction C2H5ONO <=> C2H5O + NO
The latter is given in reverse in the Nitrogen_Glarborg_Zhang_et_al library:
entry(
- index = 669,
label = "CH3CH2O + NO <=> CH3CH2ONO",
degeneracy = 1,
kinetics = Troe(
@@ -4115,7 +4142,7 @@
)
entry(
- index = 226,
+ index = 222,
label = "HCCO + NO <=> HCNO + CO",
degeneracy = 1,
kinetics = Arrhenius(A=(8.43e+12, 'cm^3/(mol*s)','+|-',1.2e+12), n=0, Ea=(636, 'cal/mol','+|-',60),
@@ -4130,7 +4157,7 @@
)
entry(
- index = 227,
+ index = 223,
label = "HCCO + NO <=> HCN + CO2",
degeneracy = 1,
kinetics = Arrhenius(A=(3.45e+17, 'cm^3/(mol*s)','*|/',1.56), n=-1.65, Ea=(782, 'cal/mol','+|-',75),
@@ -4147,7 +4174,7 @@
)
entry(
- index = 228,
+ index = 224,
label = "C3H8 + NO2 <=> iC3H7 + HONO",
degeneracy = 2,
kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(33.8, 'kcal/mol'),
@@ -4162,7 +4189,7 @@
)
entry(
- index = 229,
+ index = 225,
label = "C3H8 + NO2 <=> iC3H7 + HNO2",
degeneracy = 2,
kinetics = Arrhenius(A=(3.0e+13, 'cm^3/(mol*s)'), n=0, Ea=(30.3, 'kcal/mol'),
@@ -4176,7 +4203,7 @@
)
entry(
- index = 230,
+ index = 226,
label = "tC4H10 + NO2 <=> tC4H9 + HONO",
degeneracy = 1,
kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(31.9, 'kcal/mol'),
@@ -4191,7 +4218,7 @@
)
entry(
- index = 231,
+ index = 227,
label = "tC4H10 + NO2 <=> tC4H9 + HNO2",
degeneracy = 1,
kinetics = Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(27.6, 'kcal/mol'),
@@ -4205,7 +4232,7 @@
)
entry(
- index = 232,
+ index = 228,
label = "C6H6 + NO2 <=> C6H5 + HONO",
degeneracy = 1,
kinetics = Arrhenius(A=(4.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(43.0, 'kcal/mol'),
@@ -4220,7 +4247,7 @@
)
entry(
- index = 233,
+ index = 229,
label = "C6H6 + NO2 <=> C6H5 + HNO2",
degeneracy = 1,
kinetics = Arrhenius(A=(2.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(42.2, 'kcal/mol'),
@@ -4234,223 +4261,197 @@
)
entry(
- index = 234,
- label = 'N2H4 + NH <=> N2H3 + NH2',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(6.09e+01, 'cm^3/(mol*s)'), n=3.61, Ea=(24.3, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=230,
+ label='N2H4 + NH <=> N2H3 + NH2',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(6.09e+01, 'cm^3/(mol*s)'), n=3.61, Ea=(24.3, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1330)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.2035, dn = +|- 0.0225658, dEa = +|- 0.225133 kJ/mol
Added as training reaction to H-Abstraction
""",
)
entry(
- index = 235,
- label = 'N2H4 + H2NN(S) <=> N4',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(4.73e-01, 'cm^3/(mol*s)'), n=3.55, Ea=(50.6, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=231,
+ label='N2H4 + H2NN(S) <=> N4',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(4.73e-01, 'cm^3/(mol*s)'), n=3.55, Ea=(50.6, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1340)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.23644, dn = +|- 0.0264761, dEa = +|- 0.200697 kJ/mol
""",
)
entry(
- index = 236,
- label = 'N2H4 + H2NN(S) <=> N4c23',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(2.29e+00, 'cm^3/(mol*s)'), n=2.96, Ea=(55.4, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=232,
+ label='N2H4 + H2NN(S) <=> N4c23',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(2.29e+00, 'cm^3/(mol*s)'), n=2.96, Ea=(55.4, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1341)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.23663, dn = +|- 0.0264574, dEa = +|- 0.202208 kJ/mol
""",
)
entry(
- index = 237,
- label = 'N4 <=> NH3 + NH2NHN',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(3.00e+12, 's^-1'), n=0.83, Ea=(178.7, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=233,
+ label='N4 <=> NH3 + NH2NHN',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(3.00e+12, 's^-1'), n=0.83, Ea=(178.7, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1343)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 2.33413, dn = +|- 0.105743, dEa = +|- 0.801565 kJ/mol
Added as training reaction to 1,2_NH3_elimination
""",
)
entry(
- index = 238,
- label = 'N4c23 <=> NH3 + NH2NNH',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(4.30e+13, 's^-1'), n=0.26, Ea=(38.7, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=234,
+ label='N4c23 <=> NH3 + NH2NNH',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(4.30e+13, 's^-1'), n=0.26, Ea=(38.7, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1344)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.173, dn = +|- 0.0199062, dEa = +|- 0.150895 kJ/mol
Added as training reaction to 1,2_NH3_elimination
""",
)
entry(
- index = 239,
- label = 'N2H3 + N2H3 <=> N2H4 + H2NN(S)',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(1.11e-01, 'cm^3/(mol*s)'), n=3.21, Ea=(-1.5, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=235,
+ label='N2H3 + N2H3 <=> N2H4 + H2NN(S)',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(1.11e-01, 'cm^3/(mol*s)'), n=3.21, Ea=(-1.5, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1342b)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.02199, dn = +|- 0.00271314, dEa = +|- 0.0205664 kJ/mol
""",
)
entry(
- index = 240,
- label = 'NH2NHN <=> NH3 + N2',
- elementary_high_p = True,
+ index=236,
+ label='NH2NHN <=> NH3 + N2',
+ elementary_high_p=True,
allow_max_rate_violation=True,
- kinetics = Arrhenius(A=(7.17e+08, 's^-1'), n=3.54, Ea=(48.2, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ kinetics=Arrhenius(A=(7.17e+08, 's^-1'), n=3.54, Ea=(48.2, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
+ longDesc=
u"""
Calculated by alongd (xq1444)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 2.36471, dn = +|- 0.107367, dEa = +|- 0.813875 kJ/mol
Added as training reaction to 1,2_NH3_elimination
""",
)
entry(
- index = 241,
- label = 'NH2NNH <=> NH3 + N2',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(4.90e+09, 's^-1'), n=1.34, Ea=(142.2, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=237,
+ label='NH2NNH <=> NH3 + N2',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(4.90e+09, 's^-1'), n=1.34, Ea=(142.2, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
+ longDesc=
u"""
Calculated by alongd (xq1445)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.61639, dn = +|- 0.0584997, dEa = +|- 0.583637 kJ/mol
Added as training reaction to 1,3_NH3_elimination
""",
)
entry(
- index = 242,
- label = 'N2H3 + NH2 <=> H2NN(T) + NH3',
- kinetics = Arrhenius(A=(3.10e+00, 'cm^3/(mol*s)'), n=3.43, Ea=(-8.2, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=238,
+ label='N3 <=> H2NN(S) + NH3',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(1.04e+10, 's^-1'), n=1.14, Ea=(177.1, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
-Calculated by alongd (xq1453)
+Calculated by alongd (xq1457)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol
-Added as training reaction to H-Abstraction
+Added as training reaction to 1,2_NH3_elimination
""",
)
entry(
- index = 244,
- label = 'N3 <=> H2NN(S) + NH3',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(1.04e+10, 's^-1'), n=1.14, Ea=(177.1, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=239,
+ label='NH2NHN <=> NH2NNH',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(1.50e+08, 's^-1'), n=1.44, Ea=(168.1, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
+ longDesc=
u"""
-Calculated by alongd (xq1457)
+Calculated by alongd (xq1458)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Added as training reaction to 1,2_NH3_elimination
""",
)
entry(
- index = 245,
- label = 'NH2NHN <=> NH2NNH',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(1.50e+08, 's^-1'), n=1.44, Ea=(168.1, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=240,
+ label='N3 <=> N2H2 + NH3',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(1.40e+09, 's^-1'), n=0.92, Ea=(213.3, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
-Calculated by alongd (xq1458)
+Calculated by alongd (xq1460)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.73206, dn = +|- 0.0669199, dEa = +|- 0.667643 kJ/mol
+Added as training reaction to 1,3_NH3_elimination
""",
)
entry(
- index = 246,
- label = 'N3 <=> N2H2 + NH3',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(1.40e+09, 's^-1'), n=0.92, Ea=(213.3, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
-u"""
-Calculated by alongd (xq1460)
-opt, freq: wB97x-D3/6-311++G(3df,3pd)
-sp: CCSD(T)-F12a/aug-cc-pVTZ
-rotors: B3LYP/6-311++G(3df,3pd)
-Added as training reaction to 1,3_NH3_elimination
-""",
-)
-
-entry(
- index = 247,
- label = 'N3c <=> N2H2 + NH3',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(6.57e+11, 's^-1'), n=0.57, Ea=(41.2, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=241,
+ label='N3c <=> N2H2 + NH3',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(6.57e+11, 's^-1'), n=0.57, Ea=(41.2, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1463)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
@@ -4460,13 +4461,13 @@
)
entry(
- index = 248,
- label = 'N3 <=> N3c',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(7.94e+09, 's^-1'), n=0.85, Ea=(103.9, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=242,
+ label='N3 <=> N3c',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(7.94e+09, 's^-1'), n=0.85, Ea=(103.9, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1465)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
@@ -4476,189 +4477,210 @@
)
entry(
- index = 249,
+ index = 243,
label = 'N4 <=> NH2NNH + NH3',
elementary_high_p = True,
kinetics = Arrhenius(A=(7.70e+10, 's^-1'), n=0.84, Ea=(214.1, 'kJ/mol'),
T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
+ shortDesc=u"""[GrinbergDana2019]""",
longDesc =
u"""
Calculated by alongd (xq1472)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 3.06808, dn = +|- 0.139852, dEa = +|- 1.06012 kJ/mol
Added as training reaction to 1,3_NH3_elimination
""",
)
entry(
- index = 250,
- label = 'H2NN(T) <=> H2NN(S)',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(1e+12, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
- shortDesc = u"""est.""",
- longDesc =
+ index=244,
+ label='H2NN(T) <=> H2NN(S)',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(1e+12, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""est.""",
+ longDesc=
u"""
An estimated rate for the fast H2NN(T) transition into the stable H2NN(S) form
""",
)
entry(
- index = 251,
- label = 'H2NN(S) <=> N2H2',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(3.77e+07, 's^-1'), n=1.75, Ea=(179.2, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/cc-pVTZ//B3LYP/6-311G(2d,d,p)""",
- longDesc =
+ index=245,
+ label='H2NN(S) <=> N2H2',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(3.77e+07, 's^-1'), n=1.75, Ea=(179.2, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""CCSD(T)-F12a/cc-pVTZ//B3LYP/6-311G(2d,d,p)""",
+ longDesc=
u"""
Calculated by alongd (xc1097)
opt, freq: B3LYP/6-311G(2d,d,p)
sp: CCSD(T)-F12/cc-pVTZ
-Fitted to 51 data points; dA = *|/ 2.61343, dn = +|- 0.117033, dEa = +|- 1.16761 kJ/mol
""",
)
entry(
- index = 252,
- label = 'N4c12 <=> N4c23',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(1.74e+10, 's^-1'), n=0.91, Ea=(74.4, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=246,
+ label='N4c12 <=> N4c23',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(1.74e+10, 's^-1'), n=0.91, Ea=(74.4, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1476)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 2.65741, dn = +|- 0.121925, dEa = +|- 0.924226 kJ/mol
""",
)
entry(
- index = 253,
- label = 'N4 <=> N4c12',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(7.90e+11, 's^-1'), n=0.59, Ea=(158.6, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=247,
+ label='N4 <=> N4c12',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(7.90e+11, 's^-1'), n=0.59, Ea=(158.6, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1476)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.24889, dn = +|- 0.0277259, dEa = +|- 0.210171 kJ/mol
""",
)
entry(
- index = 254,
- label = 'NH2NNH <=> NHNHNH',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(1.47e+09, 's^-1'), n=1.03, Ea=(258.0, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=248,
+ label='NH2NNH <=> NHNHNH',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(1.47e+09, 's^-1'), n=1.03, Ea=(258.0, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
+ longDesc=
u"""
Calculated by alongd (xq1481)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.0909, dn = +|- 0.0108533, dEa = +|- 0.0822714 kJ/mol
""",
)
entry(
- index = 255,
- label = 'cN3H3 <=> NHNHNH',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(1.23e+12, 's^-1'), n=0.56, Ea=(132.2, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=249,
+ label='cN3H3 <=> NHNHNH',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(1.23e+12, 's^-1'), n=0.56, Ea=(132.2, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
+ longDesc=
u"""
Calculated by alongd (xq1481)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.0909, dn = +|- 0.0108533, dEa = +|- 0.0822714 kJ/mol
""",
)
entry(
- index = 256,
- label = 'N2H4 <=> NH3NH',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(1.34e+11, 's^-1'), n=0.86, Ea=(64.5, 'kcal/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Bozzelli2010]""",
- longDesc =
-u"""
-Tautomerization of Hydrazine into iminoammonium
-CCSD(T)//CBS-QB3
-Table 3, R2
-""",
+ index=250,
+ label='N2H4 <=> NH3NH',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(1.34e+11, 's^-1'), n=0.86, Ea=(64.5, 'kcal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Bozzelli2010]""",
+ longDesc=
+ u"""
+ Tautomerization of Hydrazine into iminoammonium
+ CCSD(T)//CBS-QB3
+ Table 3, R2
+ """,
)
entry(
- index = 257,
- label = 'N2H4 <=> H2NN(S) + H2',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(5.38e+09, 's^-1'), n=1.255, Ea=(75.3, 'kcal/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Bozzelli2010]""",
- longDesc =
-u"""
-CCSD(T)//CBS-QB3
-Table 3, R3
-""",
+ index=251,
+ label='N2H4 <=> H2NN(S) + H2',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(5.38e+09, 's^-1'), n=1.255, Ea=(75.3, 'kcal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Bozzelli2010]""",
+ longDesc=
+ u"""
+ CCSD(T)//CBS-QB3
+ Table 3, R3
+ """,
)
entry(
- index = 258,
- label = 'N2H4 <=> N2H2 + H2',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0, Ea=(52.9, 'kcal/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Bozzelli2010]""",
- longDesc =
-u"""
-CCSD(T)//CBS-QB3
-Table 3, R3
-Employed a lower TS1 calculated at CBS-QB3.
-Also, a rate constant with a higher TS1 was showed in Table 3.
- kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0.0, Ea=(92.9, 'kcal/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
-""",
+ index=252,
+ label='N2H4 <=> N2H2 + H2',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(8.70e+12, 's^-1'), n=0, Ea=(52.9, 'kcal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Bozzelli2010]""",
+ longDesc=
+ u"""
+ CCSD(T)//CBS-QB3
+ Table 3, R3
+ Employed a lower TS1 calculated at CBS-QB3.
+ Also, a rate constant with a higher TS1 was showed in Table 3.
+ kinetics = Arrhenius(A=(8.70e+12, 's^-1'), n=0.0, Ea=(92.9, 'kcal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ """,
)
entry(
- index = 259,
- label = 'NH3NH <=> NH3 + NH',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(1.10e+09, 's^-1'), n=1.64, Ea=(20.7, 'kcal/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Bozzelli2010]""",
- longDesc =
-u"""
-CCSD(T)//CBS-QB3
-Table 3, R5
-""",
+ index=253,
+ label="N2H4 + NH2 <=> N2H3 + NH3",
+ degeneracy=1,
+ kinetics=Arrhenius(A=(3.79e+01, 'cm^3/(mol*s)'), n=3.44, Ea=(-574, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Glarborg2023]""",
+ longDesc=
+ u"""
+ CCSD(T)-F12b/cc-pVTZ-F12//M062X/6-311+G(2df,2p)
+ R1
+ """,
)
entry(
- index = 260,
- label = 'NH3NH <=> N2H2 + H2',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(5.75e+10, 's^-1'), n=1.01, Ea=(33.8, 'kcal/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Bozzelli2010]""",
- longDesc =
+ index=254,
+ label="N2H4 + H <=> NH3 + NH2",
+ degeneracy=1,
+ kinetics=Arrhenius(A=(3.01e+05, 'cm^3/(mol*s)'), n=2.07, Ea=(8012, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Glarborg2023]""",
+ longDesc=
+ u"""
+ CCSD(T)-F12b/cc-pVTZ-F12//M062X/6-311+G(2df,2p)
+ """,
+)
+
+entry(
+ index=255,
+ label='NH3NH <=> NH3 + NH',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(1.10e+09, 's^-1'), n=1.64, Ea=(20.7, 'kcal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Bozzelli2010]""",
+ longDesc=
+ u"""
+ N2H4 PES
+ CCSD(T)//CBS-QB3
+ Table 3, R5
+ """,
+)
+
+entry(
+ index=256,
+ label='NH3NH <=> N2H2 + H2',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(5.75e+10, 's^-1'), n=1.01, Ea=(33.8, 'kcal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Bozzelli2010]""",
+ longDesc=
u"""
+ N2H4 PES
CCSD(T)//CBS-QB3
See Table 3, R6
Employed the reaction path to trans-N2H2.
@@ -4669,26 +4691,27 @@
)
entry(
- index = 261,
- label = 'NH3NH <=> N2H3 + H',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(3.37e+2, 's^-1'), n=2.82, Ea=(2.2, 'kcal/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Bozzelli2010]""",
- longDesc =
+ index=257,
+ label='NH3NH <=> N2H3 + H',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(3.37e+2, 's^-1'), n=2.82, Ea=(2.2, 'kcal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Bozzelli2010]""",
+ longDesc=
u"""
+ N2H4 PES
CCSD(T)//CBS-QB3
See Table 3, R8
""",
)
entry(
- index = 262,
- label = 'N2H2 + H2 <=> N2 + H2 + H2',
- kinetics = Arrhenius(A=(3.22e+6, 'cm^3/(mol*s)'), n=1.80, Ea=(21.4, 'kcal/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Bozzelli2010]""",
- longDesc =
+ index=258,
+ label='N2H2 + H2 <=> N2 + H2 + H2',
+ kinetics=Arrhenius(A=(3.22e+6, 'cm^3/(mol*s)'), n=1.80, Ea=(21.4, 'kcal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Bozzelli2010]""",
+ longDesc=
u"""
CCSD(T)//CBS-QB3
See Table 3, R9
@@ -4697,13 +4720,13 @@
)
entry(
- index = 263,
- label = 'NH3NH + H2 <=> NH3 + NH3',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(9.03e+5, 'cm^3/(mol*s)'), n=2.59, Ea=(22.9, 'kcal/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
- shortDesc = u"""[Hwang2003]""",
- longDesc =
+ index=259,
+ label='NH3NH + H2 <=> NH3 + NH3',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(9.03e+5, 'cm^3/(mol*s)'), n=2.59, Ea=(22.9, 'kcal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Hwang2003]""",
+ longDesc=
u"""
Calculated at G2M(MP2)//MP2/6-31G
See Table 4, R12
@@ -4711,46 +4734,44 @@
)
entry(
- index = 264,
- label = 'NH2 + N2H2(T) <=> NH + N2H3',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(4.22e-02, 'cm^3/(mol*s)'), n=4.05, Ea=(52.1, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=260,
+ label='NH2 + N2H2(T) <=> NH + N2H3',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(4.22e-02, 'cm^3/(mol*s)'), n=4.05, Ea=(52.1, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
+ longDesc=
u"""
Calculated by alongd (xq1485)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.35051, dn = +|- 0.0366059, dEa = +|- 0.365208 kJ/mol
""",
)
entry(
- index = 265,
- label = 'H2NN(S) + NH3 <=> N2H2 + NH3',
- elementary_high_p = True,
- kinetics = Arrhenius(A=(2.07e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(31.1, 'kJ/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""",
- longDesc =
+ index=261,
+ label='H2NN(S) + NH3 <=> N2H2 + NH3',
+ elementary_high_p=True,
+ kinetics=Arrhenius(A=(2.07e-01, 'cm^3/(mol*s)'), n=3.64, Ea=(31.1, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
u"""
Calculated by alongd (xq1507)
opt, freq: wB97x-D3/6-311++G(3df,3pd)
sp: CCSD(T)-F12a/aug-cc-pVTZ
rotors: B3LYP/6-311++G(3df,3pd)
-Fitted to 51 data points; dA = *|/ 1.10125, dn = +|- 0.0117499, dEa = +|- 0.117226 kJ/mol
""",
)
entry(
- index = 266,
- label = 'H2NN(S) + O <=> NH2 + NO',
- kinetics = Arrhenius(A=(3.2e+09, 'cm^3/(mol*s)'), n=1.03, Ea=(684.38, 'cal/mol'),
- T0=(1, 'K')),
- shortDesc = u"""[DeanBozz2000]""",
- longDesc =
+ index=262,
+ label='H2NN(S) + O <=> NH2 + NO',
+ kinetics=Arrhenius(A=(3.2e+09, 'cm^3/(mol*s)'), n=1.03, Ea=(684.38, 'cal/mol'),
+ T0=(1, 'K')),
+ shortDesc=u"""[DeanBozz2000]""",
+ longDesc=
u"""
Reaction taken from Gas-Phase combustion chemistry W.C. Gardiner, Jr. 2000 edition p. 243 d k30d1,
Molecular electronic structure calculations were carried out to characterize the transition states for reactions between
@@ -4760,12 +4781,12 @@
)
entry(
- index = 267,
- label = 'H2NN(S) + O <=> OH + NNH',
- kinetics = Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(226.45, 'cal/mol'),
- T0=(1, 'K')),
- shortDesc = u"""[DeanBozz2000]""",
- longDesc =
+ index=263,
+ label='H2NN(S) + O <=> OH + NNH',
+ kinetics=Arrhenius(A=(3.3e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(226.45, 'cal/mol'),
+ T0=(1, 'K')),
+ shortDesc=u"""[DeanBozz2000]""",
+ longDesc=
u"""
Reaction taken from Gas-Phase combustion chemistry W.C. Gardiner, Jr. 2000 edition p. 243 d k30d1,
Molecular electronic structure calculations were carried out to characterize the transition states for reactions between
@@ -4775,47 +4796,27 @@
)
entry(
- index = 268,
+ index = 264,
label = 'NH2 + HO2 <=> HNO + H2O',
- kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0.0, Ea=(0, 'cal/mol'),
- T0=(1, 'K')),
- shortDesc = u"""[Glarborg2021]""",
+ kinetics = Arrhenius(A=(1.02e+12, 'cm^3/(mol*s)'), n=0.166, Ea=(-938, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc = u"""[Klippenstein2022]""",
longDesc =
u"""
+R1b
+CASPT2/CBS//CASPT2/cc-pVTZ-F12
+
+Also available from [Glarborg2021]:
+kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0.0, Ea=(0, 'cal/mol'), T0=(1, 'K')),
Reaction 1b, Table 2. Experimental work re-interpreted using direct measurements from
[Altinay&Macdonald2015]. Estimation by theoretical study of the singlet surface and previews studies of the three
important branching reactions.
""",
)
-entry(
- index = 269,
- label = 'HNO + O2 <=> NO + HO2',
- kinetics = Arrhenius(A=(2.0e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(16000, 'cal/mol'),
- T0=(1, 'K')),
- shortDesc = u"""[Glarborg2021]""",
- longDesc =
-u"""
-Reaction 8, Table 2. Experimental work re-interpreted using direct measurements from
-[Altinay&Macdonald2015]. Original data based on [DeanBozz2000]""",
-)
-
-entry(
- index = 270,
- label = 'H2NO + O2 <=> HNO + HO2',
- duplicate=True,
- kinetics = Arrhenius (A=(1.110e0, 'cm^3/(mol*s)'), n=3.489, Ea=(13900, 'cal/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')),
- shortDesc = u"""[Sarathy2022]""",
- longDesc =
-u"""
-Table S2, Reaction R1, doublet surface.
-Optimized and characterized the stationary points of the PESs with the ROCCSD method (Detailed in Table 1).
-""",
-)
entry(
- index = 271,
- label = 'H2NO + O2 <=> HNO(T) + HO2',
+ index = 265,
+ label = 'NH2O + O2 <=> HNO(T) + HO2',
duplicate = True,
kinetics = Arrhenius(A=(4.429e+03, 'cm^3/(mol*s)'), n=2.578, Ea=(29877, 'cal/mol'),
T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
@@ -4828,33 +4829,45 @@
)
entry(
- index = 272,
- label = 'NH2 + HO2 <=> NH3 + O2',
- kinetics = Arrhenius (A=(2.179e+06, 'cm^3/(mol*s)'), n=2.080, Ea=(-4760, 'cal/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')),
- shortDesc = u"""[Sarathy2022]""",
- longDesc =
+ index=266,
+ label='NH2 + HO2 <=> NH3 + O2',
+ kinetics=Arrhenius(A=(2.179e+06, 'cm^3/(mol*s)'), n=2.080, Ea=(-4760, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(1700, 'K')),
+ shortDesc=u"""[Sarathy2022]""",
+ longDesc=
u"""
-Table S2, Reaction R4, triplet surface.
-Optimized and characterized the stationary points of the PESs with the CCSD method (Detailed in Table 1).
+W3X-L
+
+Also available from [Klippenstein2022]:
+kinetics=MultiArrhenius(
+arrhenius=[Arrhenius(A=(6.04e+18, 'cm^3/(mol*s)'), n=-1.91, Ea=(306, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(5.91e+07, 'cm^3/(mol*s)'), n=1.59, Ea=(-1373, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K'))]),
+R1a
+CASPT2/CBS//CASPT2/cc-pVTZ-F12
""",
)
entry(
- index = 273,
- label = 'NH2 + HO2 <=> H2NO + OH',
- kinetics = Arrhenius(A=(3.489e+03, 'cm^3/(mol*s)'), n=2.639, Ea=(23938, 'cal/mol'),
- T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
- shortDesc = u"""[Sarathy2022]""",
- longDesc =
+ index=267,
+ label='NH2 + HO2 <=> NH2O + OH',
+ kinetics=Arrhenius(A=(2.19e+09, 'cm^3/(mol*s)'), n=0.791, Ea=(-1428, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2022]""",
+ longDesc=
u"""
+R1c
+CASPT2/CBS//CASPT2/cc-pVTZ-F12
+
+Also available from [Sarathy2022]:
+kinetics = Arrhenius(A=(3.489e+03, 'cm^3/(mol*s)'), n=2.639, Ea=(23938, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')),
Table S2, Reaction R5, triplet surface.
Optimized and characterized the stationary points of the PESs with the CCSD(T) method (Detailed in Table 1).
""",
)
entry(
- index = 274,
+ index = 268,
label = 'NH2 + HO2 <=> NH3 + O2(S)',
duplicate=True,
kinetics = Arrhenius(A=(2.851e+01, 'cm^3/(mol*s)'), n=2.937, Ea=(1241, 'cal/mol'),
@@ -4868,16 +4881,16 @@
)
entry(
- index = 275,
- label = 'NO + HO2 <=> HNO3',
- kinetics = Lindemann(
- arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-41.7, 'cal/mol'),
- T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')),
- arrheniusLow = Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3117.9, 'cal/mol'),
- T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))),
- elementary_high_p = False,
- shortDesc = u"""[Lin2003d]""",
- longDesc =
+ index=269,
+ label='NO + HO2 <=> HNO3',
+ kinetics=Lindemann(
+ arrheniusHigh=Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-41.7, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')),
+ arrheniusLow=Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3117.9, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))),
+ elementary_high_p=True,
+ shortDesc=u"""[Lin2003d]""",
+ longDesc=
u"""
Calculated at the G2(CC)//B3LYP/6-311+G(3df,2p) level of theory using RRKM.
He was used as the 3rd body collider in these computations.
@@ -4885,14 +4898,14 @@
)
entry(
- index = 276,
+ index = 270,
label = 'NO + HO2 <=> HOONO',
kinetics = Lindemann(
arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-198.7, 'cal/mol'),
T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')),
arrheniusLow = Arrhenius(A=(1.14e+50, 'cm^6/(mol^2*s)'), n=-12.3, Ea=(5136.9, 'cal/mol'),
T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))),
- elementary_high_p = False,
+ elementary_high_p = True,
shortDesc = u"""[Lin2003d]""",
longDesc =
u"""
@@ -4902,7 +4915,7 @@
)
entry(
- index = 277,
+ index = 271,
label = 'CH3NHNH2 + H <=> CH3NHNH + H2',
kinetics = Arrhenius(A=(1.080e+06, 'cm^3/(mol*s)'), n=2.310, Ea=(1182, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -4915,7 +4928,7 @@
)
entry(
- index = 278,
+ index = 272,
label = 'CH3NHNH2 + H <=> CH3NNH2 + H2',
kinetics = Arrhenius(A=(7.270e+06, 'cm^3/(mol*s)'), n=2.030, Ea=(858.1, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -4928,7 +4941,7 @@
)
entry(
- index = 279,
+ index = 273,
label = 'CH3NHNH2 + H <=> CH2NHNH2 + H2',
kinetics = Arrhenius(A=(1.170e+04, 'cm^3/(mol*s)'), n=3.080, Ea=(1605, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -4941,7 +4954,7 @@
)
entry(
- index = 280,
+ index = 274,
label = 'CH3NHNH2 + NH2 <=> CH3NHNH + NH3',
kinetics = Arrhenius(A=(1.402e+03, 'cm^3/(mol*s)'), n=2.741, Ea=(1030, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -4954,7 +4967,7 @@
)
entry(
- index = 281,
+ index = 275,
label = 'CH3NHNH2 + NH2 <=> CH3NNH2 + NH3',
kinetics = Arrhenius(A=(3.092e+02, 'cm^3/(mol*s)'), n=2.884, Ea=(688, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -4967,7 +4980,7 @@
)
entry(
- index = 282,
+ index = 276,
label = 'CH3NHNH2 + NH2 <=> CH2NHNH2 + NH3',
kinetics = Arrhenius(A=(2.805e-02, 'cm^3/(mol*s)'), n=4.083, Ea=(1724, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -4980,7 +4993,7 @@
)
entry(
- index = 283,
+ index = 277,
label = 'CH3NHNH2 + CH3 <=> CH3NHNH + CH4',
kinetics = Arrhenius(A=(1.180e+01, 'cm^3/(mol*s)'), n=3.550, Ea=(3542.0, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -4993,7 +5006,7 @@
)
entry(
- index = 284,
+ index = 278,
label = 'CH3NHNH2 + CH3 <=> CH3NNH2 + CH4',
kinetics = Arrhenius(A=(9.480e+00, 'cm^3/(mol*s)'), n=3.390, Ea=(8824.1, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5006,7 +5019,7 @@
)
entry(
- index = 285,
+ index = 279,
label = 'CH3NHNH2 + CH3 <=> CH2NHNH2 + CH4',
kinetics = Arrhenius(A=(4.300e-02, 'cm^3/(mol*s)'), n=4.320, Ea=(5814.0, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5019,7 +5032,7 @@
)
entry(
- index = 286,
+ index = 280,
label = 'CH3NHNH2 + NH <=> CH3NHNH + NH2',
kinetics = Arrhenius(A=(9.556e+01, 'cm^3/(mol*s)'), n=3.278, Ea=(3688.8, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5032,7 +5045,7 @@
)
entry(
- index = 287,
+ index = 281,
label = 'CH3NHNH2 + NH <=> CH3NNH2 + NH2',
kinetics = Arrhenius(A=(4.096e+00, 'cm^3/(mol*s)'), n=3.630, Ea=(1941, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5045,7 +5058,7 @@
)
entry(
- index = 288,
+ index = 282,
label = 'CH3NHNH2 + NH <=> CH2NHNH2 + NH2',
kinetics = Arrhenius(A=(4.340e-01, 'cm^3/(mol*s)'), n=4.161, Ea=(6582.8, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5058,7 +5071,7 @@
)
entry(
- index = 289,
+ index = 283,
label = 'CH3NHNH2 <=> CH3NH + NH2',
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(8.413e+25, 's^-1'), n=-3.151, Ea=(64498.8, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5073,7 +5086,7 @@
)
entry(
- index = 290,
+ index = 284,
label = 'CH3NNH + H <=> CH3NN + H2',
kinetics = Arrhenius(A=(7.570e+07, 'cm^3/(mol*s)'), n=1.815, Ea=(707.2, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5086,7 +5099,7 @@
)
entry(
- index = 291,
+ index = 285,
label = 'CH3NNH + CH3 <=> CH3NN + CH4',
kinetics = Arrhenius(A=(4.402e+02, 'cm^3/(mol*s)'), n=3.139, Ea=(-415.9, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5099,7 +5112,7 @@
)
entry(
- index = 292,
+ index = 286,
label = 'CH3NNH + NH2 <=> CH3NN + NH3',
kinetics = Arrhenius(A=(2.338e+02, 'cm^3/(mol*s)'), n=2.945, Ea=(-4162.0, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5112,7 +5125,7 @@
)
entry(
- index = 293,
+ index = 287,
label = 'CH3NNH + H <=> CH2NNH + H2',
kinetics = Arrhenius(A=(5.320e+03, 'cm^3/(mol*s)'), n=3.162, Ea=(9821.6, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5125,7 +5138,7 @@
)
entry(
- index = 294,
+ index = 288,
label = 'CH3NNH + CH3 <=> CH2NNH + CH4',
kinetics = Arrhenius(A=(4.736e-02, 'cm^3/(mol*s)'), n=4.243, Ea=(13944, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5138,7 +5151,7 @@
)
entry(
- index = 295,
+ index = 289,
label = 'CH3NNH + NH2 <=> CH2NNH + NH3',
kinetics = Arrhenius(A=(1.581e-02, 'cm^3/(mol*s)'), n=4.296, Ea=(9291.6, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5151,7 +5164,7 @@
)
entry(
- index = 296,
+ index = 290,
label = 'CH2NNH2 + H <=> CH2NNH + H2',
kinetics = Arrhenius(A=(2.713e+04, 'cm^3/(mol*s)'), n=2.751, Ea=(2485.8, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5164,7 +5177,7 @@
)
entry(
- index = 297,
+ index = 291,
label = 'CH2NNH2 + CH3 <=> CH2NNH + CH4',
kinetics = Arrhenius(A=(1.715e-03, 'cm^3/(mol*s)'), n=4.415, Ea=(3546.4, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5177,7 +5190,7 @@
)
entry(
- index = 298,
+ index = 292,
label = 'CH2NNH2 + NH2 <=> CH2NNH + NH3',
kinetics = Arrhenius(A=(3.809e-01, 'cm^3/(mol*s)'), n=3.704, Ea=(-263.9, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5190,7 +5203,7 @@
)
entry(
- index = 299,
+ index = 293,
label = 'CH2NNH2 + H <=> CHNNH2 + H2',
kinetics = Arrhenius(A=(8.712e+02, 'cm^3/(mol*s)'), n=3.417, Ea=(5302.9, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5203,7 +5216,7 @@
)
entry(
- index = 300,
+ index = 294,
label = 'CH2NNH2 + CH3 <=> CHNNH2 + CH4',
kinetics = Arrhenius(A=(1.492e+00, 'cm^3/(mol*s)'), n=3.649, Ea=(8270.6, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5216,7 +5229,7 @@
)
entry(
- index = 301,
+ index = 295,
label = 'CH2NNH2 + NH2 <=> CHNNH2 + NH3',
kinetics = Arrhenius(A=(2.686e-04, 'cm^3/(mol*s)'), n=4.531, Ea=(2242.2, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5229,7 +5242,7 @@
)
entry(
- index = 302,
+ index = 296,
label = 'CH3NH <=> CH2NH + H',
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(1.236e+04, 's^-1'), n=3.022, Ea=(31798.1, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5244,7 +5257,7 @@
)
entry(
- index = 303,
+ index = 297,
label = 'CH2NH2 <=> CH2NH + H',
kinetics = Troe(
arrheniusHigh = Arrhenius(A=(7.920e+04, 's^-1'), n=2.555, Ea=(38704.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5259,7 +5272,7 @@
)
entry(
- index = 304,
+ index = 298,
label = 'CH3NH <=> CH2NH2',
kinetics = PDepArrhenius(
pressures = ([0.001, 0.010, 0.100, 1.000, 10.00, 100.0], 'atm'),
@@ -5281,7 +5294,7 @@
)
# entry(
-# index = 305,
+# index = 299,
# label = 'CH2NH + H <=> H2CN + H2',
# kinetics = Arrhenius(A=(2.400e+08, 'cm^3/(mol*s)'), n=2.445, Ea=(1534, 'cal/mol'),
# T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5296,7 +5309,7 @@
# )
entry(
- index = 306,
+ index = 300,
label = 'CH2NH + H <=> CHNH + H2',
kinetics = Arrhenius(A=(3.679e+04, 'cm^3/(mol*s)'), n=2.738, Ea=(3760.2, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5309,48 +5322,35 @@
)
entry(
- index = 307,
- label = 'N2H3 <=> N2H2 + H',
- kinetics = Troe(
- arrheniusHigh = Arrhenius(A=(1.275e+11, 's^-1'), n=0.819, Ea=(48065.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
- arrheniusLow = Arrhenius(A=(3.840e+40, 'cm^3/(mol*s)'), n=-6.880, Ea=(54463.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
- alpha=0.842, T1=(28, 'K'), T2=(7298, 'K'), T3=(80000, 'K'), efficiencies={'[Ar]': 1.00, 'N#N': 2.00, 'CNN': 5.00}),
- shortDesc = u"""[Dievart2020]""",
- longDesc =
-u"""
-Table 9
-Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory
-""",
-)
-
-entry(
- index = 308,
+ index = 301,
label = 'N2H3 + H <=> N2H2 + H2',
kinetics = Arrhenius(A=(7.476e+03, 'cm^3/(mol*s)'), n=2.796, Ea=(4684.4, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Dievart2020]""",
longDesc =
u"""
+N2H4 PES
Table 9
Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory
""",
)
entry(
- index = 309,
+ index = 302,
label = 'N2H3 + H <=> H2NN(S) + H2',
kinetics = Arrhenius(A=(6.243e+06, 'cm^3/(mol*s)'), n=1.890, Ea=(246.6, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Dievart2020]""",
longDesc =
u"""
+N2H4 PES
Table 9
Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory
""",
)
entry(
- index = 310,
+ index = 303,
label = 'N2H3 + CH3 <=> N2H2 + CH4',
kinetics = Arrhenius(A=(1.395e+01, 'cm^3/(mol*s)'), n=3.290, Ea=(505.7, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5363,7 +5363,7 @@
)
entry(
- index = 311,
+ index = 304,
label = 'N2H3 + CH3 <=> H2NN(S) + CH4',
kinetics = Arrhenius(A=(4.065e+01, 'cm^3/(mol*s)'), n=3.045, Ea=(1859, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5376,7 +5376,7 @@
)
entry(
- index = 312,
+ index = 305,
label = 'N2H3 + NH2 <=> N2H2 + NH3',
kinetics = Arrhenius(A=(6.075e-01, 'cm^3/(mol*s)'), n=3.574, Ea=(1194, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5389,8 +5389,9 @@
)
entry(
- index = 313,
+ index = 306,
label = 'N2H3 + NH2 <=> H2NN(S) + NH3',
+ duplicate = True,
kinetics = Arrhenius(A=(1.111e+01, 'cm^3/(mol*s)'), n=3.080, Ea=(211.0, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
shortDesc = u"""[Dievart2020]""",
@@ -5402,20 +5403,28 @@
)
entry(
- index = 314,
- label = 'N2H2 + H <=> NNH + H2',
- kinetics = Arrhenius(A=(3.886e+08, 'cm^3/(mol*s)'), n=1.732, Ea=(738.2, 'cal/mol'),
- T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
- shortDesc = u"""[Dievart2020]""",
- longDesc =
-u"""
-Table 9
-Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory
-""",
+ index=307,
+ label="N2H3 + NH2 <=> H2NN(S) + NH3",
+ duplicate=True,
+ kinetics=Chebyshev(
+ coeffs=[
+ [11.8587, -0.720541, -0.135785, 0.00199697],
+ [0.303136, 0.802251, 0.110296, -0.0164717],
+ [-0.0197441, 0.0133575, 0.0483838, 0.0121341],
+ [0.0146729, -0.0808526, -0.0112121, 0.00442436],
+ [0.0408972, -0.0273676, -0.0129358, -0.00137426],
+ [0.0287508, 0.00134059, -0.00304271, -0.0013336]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar'),
+ ),
+ shortDesc=u"""[GrinbergDana2019]""",
+ longDesc=
+ u"""
+ PDep route, showed to be more dominant than the direct H Abstraction route in the "NH3-1" paper.
+ """,
)
entry(
- index = 315,
+ index = 308,
label = 'N2H2 + CH3 <=> NNH + CH4',
kinetics = Arrhenius(A=(1.855e+03, 'cm^3/(mol*s)'), n=3.045, Ea=(904.8, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5428,7 +5437,7 @@
)
entry(
- index = 316,
+ index = 309,
label = 'N2H2 + NH2 <=> NNH + NH3',
kinetics = Arrhenius(A=(2.711e+05, 'cm^3/(mol*s)'), n=2.226, Ea=(-1034, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5441,7 +5450,7 @@
)
entry(
- index = 317,
+ index = 310,
label = 'CH4 + NH2 <=> CH3 + NH3',
kinetics = Arrhenius(A=(1.402e+00, 'cm^3/(mol*s)'), n=3.793, Ea=(7961.5, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5459,7 +5468,7 @@
)
entry(
- index = 318,
+ index = 311,
label = 'C2H6 + NH2 <=> C2H5 + NH3',
kinetics = Arrhenius(A=(1.405e+01, 'cm^3/(mol*s)'), n=3.619, Ea=(5816.0, 'cal/mol'),
T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
@@ -5472,7 +5481,7 @@
)
entry(
- index=319,
+ index=312,
label='HNO2 <=> HONO',
kinetics = PDepArrhenius(
pressures=([1.000E-01, 2.154E-01, 4.641E-01, 1.000E+00, 2.154E+00,
@@ -5496,3 +5505,1962 @@
Computed at the ANL1 level of theory
""",
)
+
+entry(
+ index=313,
+ label='NH2O + OH <=> HNO + H2O',
+ kinetics=Arrhenius(A=(2.14e+15, 'cm^3/(mol*s)'), n=-0.751, Ea=(-464, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2022]""",
+ longDesc=
+u"""
+p. 6
+CASPT2/CBS//CASPT2/cc-pVTZ-F12
+
+Also available from [Glarborg2022]
+Based on an experimental measurement at 298-373 K from https://doi.org/10.1002/kin.550240805
+ kinetics = Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0.0, Ea=(-520, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(373, 'K')),
+""",
+)
+
+entry(
+ index=314,
+ label='NH2O + OH <=> NH2OOH',
+ kinetics=PDepArrhenius(
+ pressures=([0.1, 1, 10, 100, 300], 'bar'),
+ arrhenius=[
+ Arrhenius(A=(6.07E+24, 'cm^3/(mol*s)'), n=-5.64, Ea=(1366, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(3.37E+26, 'cm^3/(mol*s)'), n=-5.84, Ea=(1303, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(2.18E+28, 'cm^3/(mol*s)'), n=-6.07, Ea=(1528, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(1.98E+29, 'cm^3/(mol*s)'), n=-6.02, Ea=(1930, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(1.48E+29, 'cm^3/(mol*s)'), n=-5.82, Ea=(2121, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')),
+ ]),
+ shortDesc=u"""[Klippenstein2022]""",
+ longDesc=
+u"""
+CASPT2/CBS//CASPT2/cc-pVTZ-F12
+(The rate expression at 300 bar may be of limited validity due to the effect of non-binary collisions)
+""",
+)
+
+entry(
+ index=315,
+ label='NO + OH <=> HONO',
+ kinetics=Troe(
+ arrheniusHigh=Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0.3, Ea=(0.0, 'cal/mol'), T0=(1, 'K')),
+ arrheniusLow=Arrhenius(A=(3.4e+23, 'cm^6/(mol^2*s)'), n=-2.5, Ea=(0.0, 'cal/mol'), T0=(1, 'K')),
+ alpha=0.75, T3=(1e-30, 'K'), T1=(1e+30, 'K'), T2=(1e+30, 'K'),
+ efficiencies={'[Ar]': 1.1, 'N#N': 2.0, 'N': 4.0}),
+ shortDesc=u"""[Troe1998]""",
+ longDesc=
+u"""
+Fit to experimental measurement
+""",
+)
+
+entry(
+ index=316,
+ label="NO + H <=> HNO",
+ degeneracy=1,
+ elementary_high_p=True,
+ kinetics=Troe(
+ arrheniusHigh=Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-0.410, Ea=(0, 'cal/mol'), T0=(1, 'K')),
+ arrheniusLow=Arrhenius(A=(2.4e+14, 'cm^6/(mol^2*s)'), n=0.206, Ea=(-1550, 'cal/mol'), T0=(1, 'K')),
+ alpha=0.82, T3=(1e-30, 'K'), T1=(1e+30, 'K'), T2=(1e+30, 'K'), efficiencies={'N#N': 1.6, 'N': 4}),
+ shortDesc=u"""[Glarborg2022]""",
+ longDesc=
+u"""
+Recommended rate by Glarborg2022 (also by the NOx2018 library)
+based on: https://doi.org/10.1002/kin.10137
+""",
+)
+
+entry(
+ index=317,
+ label='NO2 + H <=> NO + OH',
+ kinetics=Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.0, Ea=(362, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Glarborg2022]""",
+ longDesc=
+u"""
+Recommended by Glarborg2022 (also by the NOx2018 library)
+""",
+)
+
+entry(
+ index=318,
+ label='N + HO2 <=> O2 + NH',
+ kinetics=Arrhenius(A=(27.7894, 'cm^3/(mol*s)'), n=3.47248, Ea=(5.49367, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x1
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=319,
+ label='HO2 + NH <=> N + H2O2',
+ kinetics=Arrhenius(A=(0.211726, 'cm^3/(mol*s)'), n=4.02063, Ea=(15.4615, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x2
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=320,
+ label='N + HNO2 <=> NO2 + NH',
+ kinetics=Arrhenius(A=(0.0284234, 'cm^3/(mol*s)'), n=4.42306, Ea=(13.72, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x3
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=321,
+ label='N + HNO <=> NO + NH',
+ kinetics=Arrhenius(A=(9.14196e+06, 'cm^3/(mol*s)'), n=2.17825, Ea=(7.62254, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x4
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=322,
+ label='N + N2H2 <=> NH + NNH',
+ kinetics=Arrhenius(A=(2.18748, 'cm^3/(mol*s)'), n=3.96904, Ea=(16.2408, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x5
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=323,
+ label='N + NH2OH <=> NH + NH2O',
+ kinetics=Arrhenius(A=(4.47106e-05, 'cm^3/(mol*s)'), n=5.05219, Ea=(28.4545, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x6
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=324,
+ label='HNNO + NH <=> NH2NO + N',
+ kinetics=Arrhenius(A=(4.6901e-38, 'cm^3/(mol*s)'), n=14.1294, Ea=(4.17644, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x7
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=325,
+ label='NHOH + N <=> HNO + NH',
+ kinetics=Arrhenius(A=(30.8138, 'cm^3/(mol*s)'), n=3.39795, Ea=(22.6251, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x8
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=326,
+ label='NHOH + NH <=> NH2OH + N',
+ kinetics=Arrhenius(A=(2.85669e-06, 'cm^3/(mol*s)'), n=5.32063, Ea=(14.7829, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x9
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=327,
+ label='N2H3 + NH <=> N2H4 + N',
+ kinetics=Arrhenius(A=(0.000418231, 'cm^3/(mol*s)'), n=4.35534, Ea=(22.4657, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x10
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=328,
+ label='H2NN(T) + NH <=> N2H3 + N',
+ kinetics=Arrhenius(A=(0.015648, 'cm^3/(mol*s)'), n=4.16309, Ea=(11.1711, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x12
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=329,
+ label='NH3O + N <=> NH2O + NH',
+ kinetics=Arrhenius(A=(93489,'cm^3/(mol*s)'), n=2.70273, Ea=(6.99122,'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x13
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=330,
+ label='NH + O2 <=> HNO(T) + O',
+ kinetics=Arrhenius(A=(4.61e+05, 'cm^3/(mol*s)'), n=2.0, Ea=(6500, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3300, 'K')),
+ shortDesc=u"""[Miller1992]""",
+ longDesc=
+ u"""
+ Part of the "NOx" subset
+ k3
+ BAC-MP4
+
+ Also studied by 10.1021/jp902527a
+ """,
+)
+
+entry(
+ index=331,
+ label='NH + HO2 <=> NH2 + O2',
+ duplicate = True,
+ kinetics=MultiArrhenius(
+ arrhenius=[
+ Arrhenius(A=(2.17541e-26, 'cm^3/(mol*s)'), n=11.1378, Ea=(75.2695, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 2
+ Arrhenius(A=(3947.27, 'cm^3/(mol*s)'), n=2.95763, Ea=(-5.69126, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 4
+ ],
+ ),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x16
+ Combining doublet and quartet surfaces
+ The doublet rate is insignificant relative to the quartet rate
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=332,
+ label='NH + H2O2 <=> HO2 + NH2',
+ kinetics=Arrhenius(A=(0.000171391, 'cm^3/(mol*s)'), n=4.92081, Ea=(14.0127, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x17
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=333,
+ label='NH + HNO2 <=> NO2 + NH2',
+ kinetics=Arrhenius(A=(73.1449, 'cm^3/(mol*s)'), n=3.4912, Ea=(-2.15416, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x19
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=334,
+ label='NH2O + NH <=> HNO + NH2',
+ kinetics=Arrhenius(A=(4251.49, 'cm^3/(mol*s)'), n=2.55939, Ea=(3.73373, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x20
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=335,
+ label='NHOH + NH <=> HNO + NH2',
+ kinetics=Arrhenius(A=(218124, 'cm^3/(mol*s)'), n=2.23762, Ea=(10.844, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x21
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=336,
+ label='N2H3 + NH <=> H2NN(T) + NH2',
+ kinetics=Arrhenius(A=(0.154773, 'cm^3/(mol*s)'), n=3.93965, Ea=(7.28875, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x23
+ This is the multiplicity 4 surface, could not find a TS on the multiplicity 2 surface.
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=337,
+ label='NH + HO2 <=> NH2 + O2',
+ duplicate=True,
+ kinetics=MultiArrhenius(
+ arrhenius=[
+ Arrhenius(A=(2.39523e-26, 'cm^3/(mol*s)'), n=11.126, Ea=(74.9584, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 2
+ Arrhenius(A=(4342.52, 'cm^3/(mol*s)'), n=2.94613, Ea=(-5.79413, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), # m = 4
+ ],
+ ),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x24
+ Combining doublet and quartet surfaces
+ The doublet rate is insignificant relative to the quartet rate
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=338,
+ label='HNNO + NH2 <=> NH2NO + NH',
+ kinetics=Arrhenius(A=(1.27732e-07, 'cm^3/(mol*s)'), n=5.52596, Ea=(42.4149, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x27
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=339,
+ label='NH3 + HO2 <=> H2O2 + NH2',
+ kinetics=Arrhenius(A=(0.132333, 'cm^3/(mol*s)'), n=4.13768, Ea=(77.0269, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x29
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=340,
+ label='N2H3 + H <=> H2NN(T) + H2',
+ kinetics=Arrhenius(A=(4.33362e+07, 'cm^3/(mol*s)'), n=1.78415, Ea=(3.69912, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x30
+ CCSD(T)-F12/cc-pvtz-f12//wb97xd/def2tzvp
+ """,
+)
+
+entry(
+ index=341,
+ label='N2H3 + HO2 <=> H2O2 + H2NN(T)',
+ kinetics=Arrhenius(A=(0.00201841, 'cm^3/(mol*s)'), n=4.04044, Ea=(12.2982, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x32
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=342,
+ label='N2H4 + HO2 <=> N2H3 + H2O2',
+ kinetics=Arrhenius(A=(0.00431241, 'cm^3/(mol*s)'), n=4.18584, Ea=(8.85035, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x33
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=343,
+ label='NHOH + N2H3 <=> N2H4 + HNO',
+ kinetics=Arrhenius(A=(3.63865, 'cm^3/(mol*s)'), n=3.21359, Ea=(-2.75823, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x38
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP
+ """,
+)
+
+entry(
+ index=344,
+ label='NNH + N2H4 <=> N2H2 + N2H3',
+ kinetics=Arrhenius(A=(8.90238e-06, 'cm^3/(mol*s)'), n=5.00138, Ea=(85.1537, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x39
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=345,
+ label='NHOH + N2H4 <=> NH2OH + N2H3',
+ kinetics=Arrhenius(A=(1.16857e-06, 'cm^3/(mol*s)'), n=4.9734, Ea=(20.0134, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x41
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=346,
+ label='HNNO + N2H4 <=> NH2NO + N2H3',
+ kinetics=Arrhenius(A=(0.946419, 'cm^3/(mol*s)'), n=3.53388, Ea=(35.23, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x42
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=347,
+ label='NH2OH + N2H3 <=> NH2O + N2H4',
+ kinetics=Arrhenius(A=(0.284206, 'cm^3/(mol*s)'), n=3.40875, Ea=(35.7095, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x43
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=348,
+ label='H2NN(T) + NH2OH <=> NH2O + N2H3',
+ kinetics=Arrhenius(A=(0.0436834, 'cm^3/(mol*s)'), n=3.62578, Ea=(0.357605, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x46
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=349,
+ label='H2NN(T) + NH2OH <=> NHOH + N2H3',
+ kinetics=Arrhenius(A=(0.00222861, 'cm^3/(mol*s)'), n=4.08146, Ea=(10.7837, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x48
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=350,
+ label='H2NN(T) + NH2NO <=> HNNO + N2H3',
+ kinetics=Arrhenius(A=(1.98585e-12, 'cm^3/(mol*s)'), n=6.64611, Ea=(4.94275, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x50
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=351,
+ label='HNO + NNH <=> NO + N2H2',
+ kinetics=Arrhenius(A=(6.14893e-05,'cm^3/(mol*s)'), n=4.69717, Ea=(15.0533,'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x51
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=352,
+ label='HNO + NH2O <=> NO + NH2OH',
+ kinetics=Arrhenius(A=(2.05244, 'cm^3/(mol*s)'), n=3.41689, Ea=(-3.88395, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x52
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=353,
+ label='HNO + NHOH <=> NO + NH2OH',
+ kinetics=Arrhenius(A=(0.156126, 'cm^3/(mol*s)'), n=3.85677, Ea=(-7.82899, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x53
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=354,
+ label='HNO + NH2O <=> NO + NH3O',
+ kinetics=Arrhenius(A=(0.000260618, 'cm^3/(mol*s)'), n=4.2297, Ea=(29.7365, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x54
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=355,
+ label='HNO + HNNO <=> NO + NH2NO',
+ kinetics=Arrhenius(A=(515.701, 'cm^3/(mol*s)'), n=3.01312, Ea=(25.5287, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x55
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=356,
+ label='HNO + NO2 <=> NO + HNO2',
+ kinetics=Arrhenius(A=(175.432, 'cm^3/(mol*s)'), n=3.22162, Ea=(31.3428, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x56
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=357,
+ label='NH2O + NO <=> HNO + HNO',
+ kinetics=Arrhenius(A=(0.0176994, 'cm^3/(mol*s)'), n=4.03806, Ea=(84.6598, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x60
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2TZVP
+ ** include, JIM MILLER ESTIMATED, USED BY P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, Prog. Energy Combust. Sci. 67 (2018) 31-68.
+ """,
+)
+
+entry(
+ index=358,
+ label='NO2 + N2H2 <=> HNO2 + NNH',
+ kinetics=Arrhenius(A=(0.000226061, 'cm^3/(mol*s)'), n=4.91241, Ea=(18.8216, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x63
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=359,
+ label='NO2 + HNO2 <=> NO2 + HONO',
+ kinetics=Arrhenius(A=(1.74489e-21, 'cm^3/(mol*s)'), n=9.44235, Ea=(70.3648, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x64
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=360,
+ label='NO2 + NH3O <=> HNO2 + NH2O',
+ kinetics=Arrhenius(A=(159.337, 'cm^3/(mol*s)'), n=3.29524, Ea=(19.5154, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x65
+ CCSD(T)-F12/cc-pvtz-f12//wb97xd/def2tzvp
+ """,
+)
+
+entry(
+ index=361,
+ label='HONO + H2NN(T) <=> NO2 + N2H3',
+ kinetics=Arrhenius(A=(0.00955069, 'cm^3/(mol*s)'), n=4.02649, Ea=(12.2148, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x66
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=362,
+ label='HONO + HO2 <=> NO2 + H2O2',
+ kinetics=Arrhenius(A=(4.05386e-06, 'cm^3/(mol*s)'), n=5.04565, Ea=(38.7712, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x67
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=363,
+ label='HNO2 + HO2 <=> NO2 + H2O2',
+ kinetics=Arrhenius(A=(0.00213862, 'cm^3/(mol*s)'), n=4.53665, Ea=(0.871945, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x68
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=364,
+ label='HONO + NHOH <=> NO2 + NH2OH',
+ kinetics=Arrhenius(A=(2731.65, 'cm^3/(mol*s)'), n=2.31076, Ea=(18.3768, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x69
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=365,
+ label='HNO2 + NH2O <=> NO2 + NH2OH',
+ kinetics=Arrhenius(A=(4.95354e-05, 'cm^3/(mol*s)'), n=4.886, Ea=(5.21725, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x71
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=366,
+ label='HNO2 + HNNO <=> NO2 + NH2NO',
+ kinetics=Arrhenius(A=(6.49987e-13, 'cm^3/(mol*s)'), n=7.22365, Ea=(49.3044, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x72
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=367,
+ label='HONO + HNNO <=> NO2 + NH2NO',
+ kinetics=Arrhenius(A=(2.88652e-12, 'cm^3/(mol*s)'), n=6.51918, Ea=(41.6434, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x73
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=368,
+ label='HONO + H <=> NO + H2O',
+ kinetics=Arrhenius(A=(502.962, 'cm^3/(mol*s)'), n=3.30766, Ea=(41.3964, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x74
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=369,
+ label='NO2 + NH2OH <=> HONO + NH2O',
+ kinetics=Arrhenius(A=(1.28207e-07, 'cm^3/(mol*s)'), n=5.41152, Ea=(23.5494, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x76
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=370,
+ label='NNH + HO2 <=> N2H2 + O2',
+ kinetics=Arrhenius(A=(8.30235e-06, 'cm^3/(mol*s)'), n=4.80917, Ea=(5.18822, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x82
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=371,
+ label='NH2O + HO2 <=> NH3O + O2',
+ kinetics=Arrhenius(A=(1.61201e-05, 'cm^3/(mol*s)'), n=4.51311, Ea=(8.62701, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x83
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=372,
+ label='HNNO + HO2 <=> NH2NO + O2',
+ kinetics=Arrhenius(A=(7.88453, 'cm^3/(mol*s)'), n=3.43698, Ea=(5.53848, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x84
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=373,
+ label='NHOH + O2 <=> HNO + HO2',
+ kinetics=Arrhenius(A=(0.000376483, 'cm^3/(mol*s)'), n=4.61521, Ea=(75.8714, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x85
+ CCSD(T)-F12/cc-pVTZ-F12//B2PLYPD3/Def2TZVP
+ ** include, JIM MILLER ESTIMATED, USED BY S.J. Klippenstein et al.
+ """,
+)
+
+entry(
+ index=374,
+ label='N2H2 + HO2 <=> NNH + H2O2',
+ kinetics=Arrhenius(A=(3.36973, 'cm^3/(mol*s)'), n=3.53454, Ea=(-1.79879, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x88
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=375,
+ label='NH2O + N2H2 <=> NNH + NH2OH',
+ kinetics=Arrhenius(A=(0.000204599, 'cm^3/(mol*s)'), n=4.61138, Ea=(11.4773, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x89
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=376,
+ label='NNH + H2NN(S) <=> NNH + N2H2',
+ kinetics=Arrhenius(A=(0.84716, 'cm^3/(mol*s)'), n=3.91169, Ea=(6.1594, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x91
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=377,
+ label='NNH + NH3O <=> NH2O + N2H2',
+ kinetics=Arrhenius(A=(0.0137156,'cm^3/(mol*s)'), n=4.37867, Ea=(35.6236,'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x92
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=378,
+ label='HNNO + N2H2 <=> NNH + NH2NO',
+ kinetics=Arrhenius(A=(3.8865e-11, 'cm^3/(mol*s)'), n=6.78593, Ea=(-0.745059, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x93
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=379,
+ label='NHOH + N2H2 <=> NNH + NH2OH',
+ kinetics=Arrhenius(A=(0.000587998, 'cm^3/(mol*s)'), n=4.5746, Ea=(1.07353, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x94
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=380,
+ label='NH2O + NH3O <=> NH2O + NH2OH',
+ kinetics=Arrhenius(A=(0.93416, 'cm^3/(mol*s)'), n=3.47676, Ea=(-7.87813, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x100
+ CBS-QB3
+ """,
+)
+
+entry(
+ index=381,
+ label='NHOH + NH3O <=> NH2O + NH2OH',
+ kinetics=Arrhenius(A=(9.10472, 'cm^3/(mol*s)'), n=3.66473, Ea=(-5.31092, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x101
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=382,
+ label='HNNO + NH2OH <=> NH2O + NH2NO',
+ kinetics=Arrhenius(A=(1.91127e-12, 'cm^3/(mol*s)'), n=6.6384, Ea=(24.1922, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x103
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=383,
+ label='NHOH + NH2NO <=> HNNO + NH2OH',
+ kinetics=Arrhenius(A=(1.01102e-10, 'cm^3/(mol*s)'), n=6.24238, Ea=(15.2554, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x104
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=384,
+ label='N2H3O + HNO <=> NH2NO + NH2O',
+ kinetics=Arrhenius(A=(1.94018e-06, 'cm^3/(mol*s)'), n=5.14382, Ea=(5.70077, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x107
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/Def2-TZVP
+ """,
+)
+
+entry(
+ index=385,
+ label='NH + N2H3 <=> NH3 + NNH',
+ kinetics=Arrhenius(A=(40824.2, 'cm^3/(mol*s)'), n=2.38262, Ea=(-3.05802, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x108
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=386,
+ label='NO + H2NN(S) <=> NHOH + N2',
+ kinetics=Arrhenius(A=(1.42556, 'cm^3/(mol*s)'), n=3.42359, Ea=(1.9558, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x109
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=387,
+ label='HNO + HO2 <=> HONHOO',
+ kinetics=Arrhenius(A=(3.35255, 'cm^3/(mol*s)'), n=2.96577, Ea=(5.53239,'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x111
+ RMG Family: HO2 Elimination from Peroxy Radical
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=388,
+ label='HNO2 + NH2O <=> HONO + NHOH',
+ kinetics=Arrhenius(A=(0.855685,'cm^3/(mol*s)'), n=3.38223, Ea=(-8.58211, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x112
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=389,
+ label='NH + H <=> H2 + N',
+ kinetics=Arrhenius(A=(1.06816e+08, 'cm^3/(mol*s)'), n=1.64895, Ea=(1.98218, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x113
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+
+ Also available experimentally from [Hanson1990b], R2, p. 860, shock tube.
+ """,
+)
+
+entry(
+ index=390,
+ label='N2H3 + NH2 <=> H2NN(T) + NH3',
+ kinetics=Arrhenius(A=(7.15894, 'cm^3/(mol*s)'), n=3.26667, Ea=(-6.93272, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x116
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=391,
+ label='HNO + O2 <=> NO + HO2',
+ kinetics=Arrhenius(A=(1.90122e-05, 'cm^3/(mol*s)'), n=5.12075, Ea=(31.0018, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ shortDesc=u"""[GrinbergDana2024]""",
+ longDesc=
+ u"""
+ x118
+ CCSD(T)-F12/cc-pvtz-f12//B2PLYPD3/aug-cc-pvtz
+ """,
+)
+
+entry(
+ index=392,
+ label='NH2 + O <=> HNO + H',
+ kinetics=Arrhenius(A=(2.78e+13, 'cm^3/(mol*s)'), n=-0.065, Ea=(-188, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc=
+u"""
+ANL1
+Table 5
+""",
+)
+
+entry(
+ index=393,
+ label='NH2 + O <=> NH + OH',
+ kinetics=Arrhenius(A=(3.09e+3, 'cm^3/(mol*s)'), n=2.84, Ea=(-2780, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc=
+u"""
+ANL1
+Table 5
+""",
+)
+
+entry(
+ index=394,
+ label='NH2 + O <=> NO + H2',
+ kinetics=Arrhenius(A=(2.38e+12, 'cm^3/(mol*s)'), n=0.112, Ea=(-347, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc=
+u"""
+ANL1
+Table 5
+""",
+)
+
+entry(
+ index=395,
+ label="NH + OH <=> HNO + H",
+ kinetics=Arrhenius(A=(1.51e+14, 'cm^3/(mol*s)'), n=-0.314, Ea=(-308, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc=
+u"""
+ANL1
+Part of the "Thermal de-NOx" mechanism
+Table 5
+
+Also available from Klippenstein2009a
+Table 3, p. 10245
+""",
+)
+
+entry(
+ index=396,
+ label='NH + OH <=> NO + H2',
+ kinetics=Arrhenius(A=(3.43e+13, 'cm^3/(mol*s)'), n=-0.303, Ea=(-336, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc=
+u"""
+ANL1
+Table 5
+""",
+)
+
+entry(
+ index=397,
+ label="NH + OH <=> H2O + N",
+ kinetics=Arrhenius(A=(2.61e+7, 'cm^3/(mol*s)'), n=1.66, Ea=(-945, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc =
+u"""
+Part of the "Thermal de-NOx" mechanism
+ANL1
+Table 5
+
+Also available from Klippenstein2009a:
+Table 3, p. 10245
+ kinetics = ThirdBody(
+ arrheniusLow = Arrhenius(A=(1.59e+07, 'cm^6/(mol^2*s)'), n=1.737, Ea=(-576, 'cal/mol'), T0 = (1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))),
+calculated at the (CCSD(T) and CAS+1+2+QC level
+""",
+)
+
+entry(
+ index=398,
+ label="HNO + H <=> NO + H2",
+ kinetics=Arrhenius(A=(1.66e+10, 'cm^3/(mol*s)'), n=1.18, Ea=(-446, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc =
+u"""
+Part of the "NOx" subset
+ANL1
+Table 5
+
+Also available from Page1992:
+calculations done at the CASSCF//(CASSCF and CISD) levels of theory
+Also available (in reverse direction) from Tando and Asaba 1976, as reported by [Herron1991] in T range: 2020-3250 K:
+ kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(56500, 'cal/mol'), T0=(1, 'K')),
+""",
+)
+
+entry(
+ index=399,
+ label="HNO + H <=> NHOH",
+ kinetics=PDepArrhenius(
+ pressures=([0.01, 0.1, 1, 10, 100], 'bar'),
+ arrhenius=[
+ Arrhenius(A=(7.01e+18, 'cm^3/(mol*s)'), n=-3.18, Ea=(2600, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(7.09e+22, 'cm^3/(mol*s)'), n=-3.95, Ea=(2487, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(4.89e+24, 'cm^3/(mol*s)'), n=-4.14, Ea=(3141, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(3.57e+24, 'cm^3/(mol*s)'), n=-3.79, Ea=(3702, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(1.03e+24, 'cm^3/(mol*s)'), n=-3.36, Ea=(4710, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')),
+ ],
+ ),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc =
+u"""
+Part of the "NOx" subset
+ANL1
+Table 5
+""",
+)
+
+entry(
+ index=400,
+ label='HNO + H <=> NH2O',
+ kinetics=PDepArrhenius(
+ pressures=([0.01, 0.1, 1, 10, 100], 'bar'),
+ arrhenius=[
+ Arrhenius(A=(5.67e+23, 'cm^3/(mol*s)'), n=-4.59, Ea=(5690, 'cal/mol'), T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(5.69e+25, 'cm^3/(mol*s)'), n=-4.80, Ea=(4233, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(2.68e+27, 'cm^3/(mol*s)'), n=-4.94, Ea=(4849, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(2.55e+27, 'cm^3/(mol*s)'), n=-4.63, Ea=(5539, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(4.84e+25, 'cm^3/(mol*s)'), n=-3.87, Ea=(5867, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ ],
+ ),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc=
+u"""
+ANL1
+Table 5
+
+Also available from Glarborg2022:
+arrheniusHigh is based on a 1993 calculation from https://doi.org/10.1063/1.465700
+arrheniusLow is based on [DeanBozz2000]
+""",
+)
+
+entry(
+ index=401,
+ label="NHOH <=> NO + H2",
+ kinetics=PDepArrhenius(
+ pressures=([0.01, 0.1, 1, 10, 100], 'bar'),
+ arrhenius=[
+ Arrhenius(A=(8.49e+25, 's^-1'), n=-4.99, Ea=(53140, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(4.21e+27, 's^-1'), n=-5.20, Ea=(55170, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(1.47e+28, 's^-1'), n=-5.12, Ea=(56560, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(3.29e+27, 's^-1'), n=-4.69, Ea=(57520, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(5.76e+24, 's^-1'), n=-3.95, Ea=(58190, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ ],
+ ),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc =
+u"""
+Part of the "NOx" subset
+ANL1
+Table 5
+""",
+)
+
+entry(
+ index=402,
+ label="NHOH <=> NH2O",
+ kinetics=PDepArrhenius(
+ pressures=([0.01, 0.1, 1, 10, 100], 'bar'),
+ arrhenius=[
+ Arrhenius(A=(2.30e+25, 's^-1'), n=-5.13, Ea=(39080, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(3.47e+26, 's^-1'), n=-5.15, Ea=(41210, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(3.45e+27, 's^-1'), n=-5.13, Ea=(43280, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(7.74e+27, 's^-1'), n=-4.93, Ea=(45060, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(3.39e+26, 's^-1'), n=-4.26, Ea=(45960, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ ],
+ ),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc =
+u"""
+Part of the "NOx" subset
+ANL1
+Table 5
+""",
+)
+
+entry(
+ index=403,
+ label="NH2O <=> NO + H2",
+ kinetics=PDepArrhenius(
+ pressures=([0.01, 0.1, 1, 10, 100], 'bar'),
+ arrhenius=[
+ Arrhenius(A=(1.57e+27, 's^-1'), n=-5.28, Ea=(61560, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(1.79e+28, 's^-1'), n=-5.32, Ea=(63290, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(1.42e+28, 's^-1'), n=-5.05, Ea=(64350, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(4.66e+26, 's^-1'), n=-4.39, Ea=(64830, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ Arrhenius(A=(1.65e+23, 's^-1'), n=-3.18, Ea=(64220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2500, 'K')),
+ ],
+ ),
+ shortDesc=u"""[Klippenstein2023]""",
+ longDesc =
+u"""
+Part of the "NOx" subset
+ANL1
+Table 5
+""",
+)
+
+entry(
+ index=404,
+ label="NH2O + HO2 <=> HNO + H2O2",
+ kinetics=Arrhenius(A=(5.41e+04, 'cm^3/(mol*s)'), n=2.16, Ea=(-3597, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Cavallotti2023]""",
+ longDesc =
+u"""
+CASPT2
+Table 4
+""",
+)
+
+entry(
+ index=405,
+ label="NH2O + NO2 <=> HNO + HONO",
+ kinetics=Arrhenius(A=(7.95, 'cm^3/(mol*s)'), n=2.95, Ea=(-3293, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Cavallotti2023]""",
+ longDesc =
+u"""
+CASPT2
+Table 4
+""",
+)
+
+entry(
+ index=406,
+ label="NH2O + O2 <=> HNO + HO2",
+ kinetics=Arrhenius(A=(1.73e05, 'cm^3/(mol*s)'), n=2.19, Ea=(18010, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Cavallotti2023]""",
+ longDesc =
+u"""
+CASPT2
+Table 4
+
+Also available from NOx2018:
+ kinetics=Arrhenius(A=(2.3e02, 'cm^3/(mol*s)'), n=2.994, Ea=(18900, 'cal/mol'), T0=(1, 'K')),
+""",
+)
+
+entry(
+ index=407,
+ label="NH2O + NH2 <=> HNO + NH3",
+ kinetics=Arrhenius(A=(9.49e+12, 'cm^3/(mol*s)'), n=-0.08, Ea=(-1644, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Cavallotti2023]""",
+ longDesc =
+u"""
+CASPT2
+Table 4
+""",
+)
+
+entry(
+ index=408,
+ label="HNO <=> HNO(T)",
+ kinetics=Arrhenius(A=(1e-5, 's^-1'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')),
+ shortDesc=u"""est.""",
+ longDesc =
+u"""
+RMG estimates this spin-forbidden reaction with a high rate coefficient
+""",
+)
+
+entry(
+ index=409,
+ label="HNO + HNO <=> HNO + HNO(T)",
+ kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')),
+ shortDesc=u"""est.""",
+ longDesc =
+u"""
+RMG estimates this spin-forbidden reaction with a high rate coefficient
+""",
+)
+
+entry(
+ index=410,
+ label="HNO + HNO <=> HNO(T) + HNO(T)",
+ kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')),
+ shortDesc=u"""est.""",
+ longDesc =
+u"""
+RMG estimates this spin-forbidden reaction with a high rate coefficient
+""",
+)
+
+entry(
+ index=411,
+ label="HNO + HNO(T) <=> HNO(T) + HNO(T)",
+ kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')),
+ shortDesc=u"""est.""",
+ longDesc =
+u"""
+RMG estimates this spin-forbidden reaction with a high rate coefficient
+""",
+)
+
+entry(
+ index=412,
+ label="HNO + NHOH <=> HNO(T) + NHOH",
+ kinetics=Arrhenius(A=(1e-5, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'kcal/mol'), T0=(1, 'K')),
+ shortDesc=u"""est.""",
+ longDesc =
+u"""
+RMG estimates this spin-forbidden reaction with a high rate coefficient
+""",
+)
+
+entry(
+ index=413,
+ label='N2H4 + H <=> N2H3 + H2',
+ kinetics=Arrhenius(A=(2.76e+05, 'cm^3/(mol*s)'), n=2.56, Ea=(1218, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')),
+ shortDesc=u"""[Kanno2020]""",
+ longDesc=
+ u"""
+ Table 4
+ CBS-QB3//DSD-BLYP-D3(BJ)/Def2-TZVP
+ """,
+)
+
+entry(
+ index=414,
+ label='N2H4 + OH <=> N2H3 + H2O',
+ kinetics=PDepArrhenius(
+ pressures=([1, 760, 7600], 'torr'),
+ arrhenius=[
+ Arrhenius(A=(3.49e+08, 'cm^3/(mol*s)'), n=1.544, Ea=(-5.45, 'kJ/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(2.48e+08, 'cm^3/(mol*s)'), n=1.585, Ea=(-5.86, 'kJ/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(1.62e+08, 'cm^3/(mol*s)'), n=1.637, Ea=(-6.39, 'kJ/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(3000, 'K')),
+ ],
+ ),
+ shortDesc=u"""[Huynh2019]""",
+ longDesc=
+ u"""
+ CCSD(T)/CBS//M06-2X/6-311++G(3df,2p)
+ Fitted Arrhenius expressions to raw data given seperately for each of the three pressures in Table S4
+ """,
+)
+
+entry(
+ index=415,
+ label='NH + O2 <=> NO2 + H',
+ kinetics=Arrhenius(A=(2.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(2482, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[DeanBozz2000]""",
+ longDesc=
+ u"""
+ """,
+)
+
+entry(
+ index=416,
+ label="NH + O2 <=> HNOO",
+ degeneracy=1,
+ elementary_high_p=True,
+ kinetics=PDepArrhenius(
+ pressures=([0.1, 1, 10], 'atm'),
+ arrhenius=[
+ Arrhenius(A=(3.5e+23, 'cm^3/(mol*s)'), n=-5, Ea=(2275, 'cal/mol'), T0=(1, 'K')),
+ Arrhenius(A=(3.7e+24, 'cm^3/(mol*s)'), n=-5, Ea=(2295, 'cal/mol'), T0=(1, 'K')),
+ Arrhenius(A=(5.4e+25, 'cm^3/(mol*s)'), n=-5.05, Ea=(2454, 'cal/mol'), T0=(1, 'K')),
+ ],
+ ),
+ shortDesc=u"""[DeanBozz2000]""",
+ longDesc=
+ u"""
+ """,
+)
+
+entry(
+ index=417,
+ label="N2O + H <=> HNNO",
+ kinetics=Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')),
+ elementary_high_p=True,
+ shortDesc=u"""[DeanBozz2000]""",
+ longDesc=
+ u"""
+ Part of the "N2O Pathway"
+ See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163
+ """,
+)
+
+entry(
+ index=418,
+ label="NH2 + OH <=> NH2O + H",
+ kinetics=Arrhenius(A=(6.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(77.1, 'kJ/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Mousavipour2009]""",
+ longDesc=
+ u"""
+ R3
+ CCSD(full)/Aug-cc-pVTZ//B3LYP/6-311++G(3df,3p)
+ Passes through NH2OH*, should be re-computed as PDep
+ This work only gives Arrhenius expressions, unclear whether for 1 bar or as high-P-limit
+ """,
+)
+
+entry(
+ index=419,
+ label="NH2 + OH <=> NHOH + H",
+ duplicate=True,
+ kinetics=MultiArrhenius(
+ arrhenius=[
+ Arrhenius(A=(6.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(131.1, 'kJ/mol'), T0=(1, 'K')),
+ Arrhenius(A=(5.0e+11, 'cm^3/(mol*s)'), n=0, Ea=(107.9, 'kJ/mol'), T0=(1, 'K')),
+ ],
+ ),
+ shortDesc=u"""[Mousavipour2009]""",
+ longDesc=
+ u"""
+ R4 & R5 (cis & trans NHOH)
+ CCSD(full)/Aug-cc-pVTZ//B3LYP/6-311++G(3df,3p)
+ Passes through NH2OH*, should be re-computed as PDep
+ This work only gives Arrhenius expressions, unclear whether for 1 bar or as high-P-limit
+ """,
+)
+
+entry(
+ index=420,
+ label="NO2 + O <=> NO + O2",
+ duplicate=True,
+ kinetics=MultiArrhenius(
+ arrhenius=[
+ Arrhenius(A=(2.589e+15, 'cm^3/(mol*s)'), n=-1.035, Ea=(226, 'J/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(4.242e+16, 'cm^3/(mol*s)'), n=-0.861, Ea=(50917, 'J/mol'), T0=(1, 'K'), Tmin=(221, 'K'), Tmax=(3000, 'K')),
+ ],
+ ),
+ shortDesc=u"""[Xu2021]""",
+ longDesc=
+ u"""
+ low-T experiments and high-T W3X-L calculations
+ """,
+)
+
+entry(
+ index=421,
+ label="NH2 <=> NH + H",
+ kinetics=ThirdBody(
+ arrheniusLow=Arrhenius(A=(1.2e+15, 'cm^3/(mol*s)'), n=0, Ea=(318, 'kJ/mol'),
+ T0=(1, 'K'), Tmin=(2200, 'K'), Tmax=(4000, 'K'))),
+ shortDesc=u"""[Wagner1998]""",
+ longDesc=
+ u"""
+ R5a
+ Experimental
+ """,
+)
+
+entry(
+ index=422,
+ label='NH2 + HNO <=> NH3 + NO',
+ duplicate=True,
+ kinetics=Arrhenius(A=(5.9e+02, 'cm^3/(mol*s)'), n=2.950, Ea=(-3469, 'cal/mol'), T0=(1, 'K')),
+ shortDesc=u"""[Glarborg2021]""",
+ longDesc=
+u"""
+Reaction 7, Table 2, Source: [Glarborg2021], Experimental work re-interpreted using direct measurments from
+[Altinay&Macdonald2015]. New parameters obtained with the predicted rate expressions by [ShuchengXu & M.C.Lin2009]
+the potential energy surface of this reaction has been computed by single-point calculations at the
+CCSD(T)/6-311+G(3df,2p) level based on geometries optimized at the CCSD/6-311++G(d,p) level.
+Previously taken from [Lin1996a] in reverse.
+Reaction Part of the "Thermal de-NOx" mechanism
+ k1 on p. 7519
+ T range: 300-5000 K
+ calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory
+ Added as a training reaction to H_Abstraction
+""",
+)
+
+entry(
+ index=423,
+ label='NH2 + HNO <=> NH3 + NO',
+ duplicate=True,
+ kinetics=PDepArrhenius(
+ pressures=([1, 10, 100, 760, 7600, 76000], 'torr'),
+ arrhenius=[
+ Arrhenius(A=(2.18e-18, 'cm^3/(mol*s)'), n=8.17, Ea=(9064, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(7.71e-17, 'cm^3/(mol*s)'), n=7.79, Ea=(6576, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(2.14e-12, 'cm^3/(mol*s)'), n=6.56, Ea=(3279, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(7.83e-08, 'cm^3/(mol*s)'), n=5.29, Ea=(469, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(5.70e-05, 'cm^3/(mol*s)'), n=4.49, Ea=(-1157, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(1.31e-03, 'cm^3/(mol*s)'), n=4.11, Ea=(-1938, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ ],
+ ),
+ elementary_high_p = True,
+ shortDesc=u"""[Lin2009c]""",
+ longDesc=
+u"""
+k3, Table II
+CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p)
+""",
+)
+
+entry(
+ index=424,
+ label='NH2 + HNO <=> NH2NO + H',
+ duplicate=True,
+ kinetics=PDepArrhenius(
+ pressures=([1, 10, 100, 760, 7600, 76000], 'torr'),
+ arrhenius=[
+ Arrhenius(A=(2.39e+03, 'cm^3/(mol*s)'), n=2.70, Ea=(256, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(7.29e+03, 'cm^3/(mol*s)'), n=2.56, Ea=(18, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(4.07e+04, 'cm^3/(mol*s)'), n=2.36, Ea=(-354, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(2.43e+05, 'cm^3/(mol*s)'), n=2.15, Ea=(-759, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(1.21e+06, 'cm^3/(mol*s)'), n=1.97, Ea=(-1166, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ Arrhenius(A=(1.95e+06, 'cm^3/(mol*s)'), n=1.92, Ea=(-1312, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+ ],
+ ),
+ elementary_high_p = True,
+ shortDesc=u"""[Lin2009c]""",
+ longDesc=
+u"""
+k5, Table II
+CCSD(T)/6-311+G(3df.2p)//CCSD/6-311++G(d,p)
+""",
+)
+
+entry(
+ index=425,
+ label="N2 <=> N + N",
+ kinetics=ThirdBody(
+ arrheniusLow=Arrhenius(A=(1.89e+18, 'cm^3/(mol*s)'), n=-0.8, Ea=(224.95, 'kcal/mol'), T0=(1, 'K')),
+ efficiencies={'O': 16.25, '[C-]#[O+]': 18.75, 'O=C=O': 3.75, 'C': 16.25, 'CC': 16.25}),
+ shortDesc=u"""[Dagaut1998]""",
+ longDesc=
+ u"""
+ R1 Table I
+ Ultimate source is unclear.
+ """,
+)
+
+entry(
+ index=426,
+ label="HNO + HNO <=> N2O + H2O",
+ kinetics=Arrhenius(A=(8.4e+8, 'cm^3/(mol*s)'), n=0.0, Ea=(3102, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(520, 'K')),
+ shortDesc=u"""[Herron1991]""",
+ longDesc=
+ u"""
+ based on experimental observations by He et al., 10.1021/j100330a028, https://www.osti.gov/biblio/5992224
+ """,
+)
+
+entry(
+ index=427,
+ label="N2H2 <=> NNH + H",
+ kinetics=ThirdBody(
+ arrheniusLow=Arrhenius(A=(3.8e+13, 'cm^3/(mol*s)'), n=1.2, Ea=(293000, 'kJ/mol'), T0=(1, 'K'))),
+ shortDesc = u"""[Mei2019]""",
+ longDesc =
+u"""
+Reinterpreted rate coefficient based on the Miller and Bowman's work (https://doi.org/10.1016/0360-1285(89)90017-8)
+with updated energies by Klippenstein et al. [Klippenstein2009a].
+Actual rate is in their SI:
+N2H2+M=NNH+H+M 3.80E+13 1.2 70100 ! PW ZXY_20190214 estimated from 1979 Miller PECS and the PES calculated by SJK2009 JPCA
+""",
+)
+
+entry(
+ index=428,
+ label="NH3 + NH2 <=> N2H3 + H2",
+ kinetics=Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0.0, Ea=(58.8, 'kcal/mol'),
+ T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Marshall2023]""",
+ longDesc=
+ u"""
+ CBS-APNO//M062X/6-311++G(2df,2p)
+ This is the upper bound for the rate coefficient
+ """,
+)
+
+entry(
+ index=429,
+ label="NH2 + NH <=> NH3 + N",
+ degeneracy=1,
+ kinetics=Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'),
+ T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')),
+ shortDesc=u"""[Klippenstein2009a]""",
+ longDesc=
+u"""
+Part of the "Thermal de-NOx" mechanism
+Table 3, p. 10245
+calculated at the CCSD(T) and CAS+1+2+QC levels
+This is a direct H abstraction on the quartet surface.
+""",
+)
+
+entry(
+ index=430,
+ label="NH3N <=> N2H3",
+ kinetics=Chebyshev(coeffs=[
+ [1.62192, 2.98761, -0.0172178, -0.020185],
+ [2.04996, 1.14874, 0.059362, 0.0133383],
+ [-0.156068, 0.0165013, -0.0612242, -0.00285614],
+ [-0.221207, -0.143405, -0.00936491, 0.0116625],
+ [-0.111577, -0.0462472, 0.0248585, 0.00304618],
+ [-0.0443562, 0.0134884, 0.0114411, -0.00601922]],
+ kunits='s^-1', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=431,
+ label="N2H3 <=> N2H2 + H",
+ kinetics=Chebyshev(coeffs=[
+ [-6.40114, 0.924384, -0.148344, 0.00833621],
+ [14.5099, 0.809594, 0.0374586, -0.0271928],
+ [-0.620903, 0.192692, 0.0680562, 0.00277832],
+ [-0.312241, 0.0135261, 0.0200691, 0.00804536],
+ [-0.133503, -0.0148586, -0.000903153, 0.00233355],
+ [-0.0440289, -0.012249, -0.00402369, -0.000514046]],
+ kunits='s^-1', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ N2H2 here considers both the cis and trans isomers
+ """,
+)
+
+entry(
+ index=432,
+ label="NH3N <=> N2H2 + H",
+ kinetics=Chebyshev(coeffs=[
+ [4.54682, 1.14285, -0.0126825, -0.0172752],
+ [3.52603, 1.07971, 0.0393646, 0.010824],
+ [0.27837, -0.111085, -0.0545489, 0.00264344],
+ [-0.0877328, -0.147749, 0.0140719, 0.0103309],
+ [-0.0843852, -0.000280442, 0.0248168, -0.00447549],
+ [-0.0351658, 0.0360075, -0.00406787, -0.00700382]],
+ kunits='s^-1', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ N2H2 here considers both the cis and trans isomers
+ """,
+)
+
+entry(
+ index=433,
+ label="H2NN(S) + H <=> N2H3",
+ kinetics=Chebyshev(coeffs=[
+ [9.88754, 1.96327, -0.0247589, -0.0130164],
+ [-1.25338, 0.0440103, 0.0294474, 0.0152762],
+ [-0.485991, -0.00550151, -0.00339791, -0.0014976],
+ [-0.189775, -0.0019198, -0.00137436, -0.000796358],
+ [-0.0630576, -0.000352799, -0.000258877, -0.000156026],
+ [-0.0113548, -6.66626e-05, -4.62106e-05, -2.55265e-05]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=434,
+ label="NNH + H2 <=> N2H3",
+ kinetics=Chebyshev(coeffs=[
+ [-19.4481, 1.81065, -0.064276, -0.0253039],
+ [21.5942, 0.261294, 0.0723572, 0.0254092],
+ [0.00869831, -0.0911938, -0.00688808, 0.000544172],
+ [-0.146515, 0.0181683, -0.00270294, -0.0008349],
+ [-0.045904, 0.0027117, 0.000845518, -0.00032746],
+ [0.00161647, -0.0045192, -0.000728323, -0.000335874]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=435,
+ label="NH2 + NH <=> N2H3",
+ kinetics=Chebyshev(coeffs=[
+ [10.6745, 1.97355, -0.0179894, -0.00960556],
+ [-1.3789, 0.0319983, 0.0216463, 0.0114501],
+ [-0.463132, -0.00449203, -0.00288817, -0.00138758],
+ [-0.18362, -0.00113649, -0.000819454, -0.000480313],
+ [-0.0668175, -0.00016533, -0.00012078, -7.23456e-05],
+ [-0.0172416, -4.9409e-05, -3.3737e-05, -1.81469e-05]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=436,
+ label="H2NN(S) + H <=> NH3N",
+ kinetics=Chebyshev(coeffs=[
+ [7.9497, 1.9315, -0.0411005, -0.017793],
+ [1.52556, 0.0759738, 0.0429359, 0.0163813],
+ [-0.0566916, -0.0114325, -0.00353221, 0.00117557],
+ [-0.134646, 0.00557808, 0.00256284, 0.000536153],
+ [-0.0322658, -0.00178426, -0.00103801, -0.000438409],
+ [0.00146998, -0.00181826, -0.00113979, -0.000534662]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=437,
+ label="NNH + H2 <=> NH3N",
+ kinetics=Chebyshev(coeffs=[
+ [-15.387, 1.30288, -0.0651815, -0.0181831],
+ [19.9507, 0.690306, 0.0280544, 0.00353905],
+ [-0.244091, 0.0247959, 0.0284702, 0.0105142],
+ [-0.12177, -0.00866051, 0.00756685, 0.00291541],
+ [-0.0301782, -0.0113845, -0.000934858, -0.000108323],
+ [0.00228621, -0.00838968, -0.00229164, -0.000628152]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=438,
+ label="NH2 + NH <=> NH3N",
+ kinetics=Chebyshev(coeffs=[
+ [5.58313, 1.94247, -0.0383894, -0.0198309],
+ [0.984771, 0.0633005, 0.0418174, 0.0212134],
+ [0.029173, -0.00524497, -0.0030291, -0.00113123],
+ [-0.0607623, 0.000291091, 0.000137828, 2.02387e-05],
+ [-0.0107817, -0.00122639, -0.000828666, -0.000437372],
+ [0.00742192, -0.00109776, -0.00073777, -0.000385944]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=439,
+ label="H2NN(S) + H <=> N2H2 + H",
+ kinetics=Chebyshev(coeffs=[
+ [12.9738, -0.0348987, -0.023535, -0.0123819],
+ [0.0217424, 0.0430664, 0.0288499, 0.0149983],
+ [0.00967646, -0.00629027, -0.00395138, -0.00180868],
+ [0.0182197, -0.00208759, -0.00149626, -0.000868728],
+ [0.0170461, -0.000279099, -0.000208491, -0.000128907],
+ [0.0140615, 2.83061e-05, 1.99858e-05, 1.13116e-05]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ N2H2 here considers both the cis and trans isomers
+ """,
+)
+
+entry(
+ index=440,
+ label="NNH + H2 <=> N2H2 + H",
+ kinetics=Chebyshev(coeffs=[
+ [-16.1853, -0.14093, -0.0565389, -0.0230449],
+ [22.9565, 0.196506, 0.0673816, 0.0248334],
+ [0.404644, -0.0722044, -0.0103491, -0.000799933],
+ [0.0224619, 0.0197784, -0.0008936, -0.00085877],
+ [0.0254218, -0.00200337, 0.000655887, -0.00024798],
+ [0.0181684, -0.00330009, -0.00116873, -0.000353282]],
+kunits = 'cm^3/(mol*s)', Tmin = (300, 'K'), Tmax = (3000, 'K'), Pmin = (0.01, 'bar'), Pmax = (100, 'bar')),
+shortDesc = u"""[Keslin2024]""",
+longDesc =
+u"""
+CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+N2H2 here considers both the cis and trans isomers
+""",
+)
+
+entry(
+ index=441,
+ label="NH2 + NH <=> N2H2 + H",
+ kinetics=Chebyshev(coeffs=[
+ [13.8621, -0.0251585, -0.0171172, -0.0091455],
+ [-0.196208, 0.0312081, 0.0211301, 0.011194],
+ [-0.0307094, -0.00489202, -0.00317176, -0.00154965],
+ [-0.00985134, -0.00118606, -0.000856072, -0.000502599],
+ [-0.00326857, -0.000132028, -9.75936e-05, -5.94732e-05],
+ [-8.726e-06, -1.4787e-05, -9.5427e-06, -4.62632e-06]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ N2H2 here considers both the cis and trans isomers
+ Part of the "Thermal de-NOx" mechanism
+ Also available from [Klippenstein2009a] Table 3, p. 10245 at the (CCSD(T) and CAS+1+2+QC levels
+ Also available from [Hanson1990a]:
+ kinetics = Arrhenius(A=(1.50e+15, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')),
+ R11 in Table 1, p. 521, T range: 2200-2800 K, Shock Tube
+ """,
+)
+
+entry(
+ index=442,
+ label="NNH + H2 <=> H2NN(S) + H",
+ kinetics=Chebyshev(coeffs=[
+ [-16.2053, -0.0405214, -0.0265622, -0.0133263],
+ [23.3627, 0.0415945, 0.0266499, 0.0128245],
+ [0.268759, -0.000768624, 0.000271828, 0.000812201],
+ [0.0676891, 0.00145817, 0.00076762, 0.000232901],
+ [0.0345808, -0.00194565, -0.00124478, -0.000601945],
+ [0.0144115, -0.00110931, -0.000757264, -0.000404883]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=443,
+ label="NH2 + NH <=> H2NN(S) + H",
+ kinetics=Chebyshev(coeffs=[
+ [10.113, -0.0215131, -0.0146657, -0.00786229],
+ [0.299579, 0.0275924, 0.0187323, 0.00997044],
+ [0.160776, -0.00553739, -0.00365197, -0.00184416],
+ [0.070705, -0.00096409, -0.000705731, -0.000423019],
+ [0.0310207, 3.57075e-05, 2.07511e-05, 7.68633e-06],
+ [0.0138613, 5.45962e-05, 3.92167e-05, 2.28773e-05]],
+ kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')),
+ shortDesc=u"""[Keslin2024]""",
+ longDesc=
+ u"""
+ CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ
+ """,
+)
+
+entry(
+ index=444,
+ label="NH2 + NH <