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@nyee nyee commented Oct 25, 2017

The evaluateKinetics.py testing script was used to discover training reactions/rules that had very bad comparisons with NIST depository or Leave one out cross validation.

In this PR, the incorrect rates in the H-abstraction family were fixed. Most of them were from incorrect recording of the A-factor.

@nyee nyee requested a review from alongd October 25, 2017 20:06
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alongd commented Oct 25, 2017

The conversions are correct, thanks for fixing this. Let me know once the NIST is fixed.

The rule was creating rates more than 10 orders of magnitude lower than anything else in the family. It has a reference, but we were unable to find the reaction in the reference.
@nyee nyee merged commit 898f088 into master Oct 26, 2017
@alongd alongd deleted the fixAFactorUnits branch October 26, 2017 15:20
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3 participants