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This PR adds some of the content of Table 4 of Wang et al (2015) in the form of

  • 6 training reactions
  • 4 rate rules

The rates pertain to the addition of allyl radical to double bonds in ethene, propene, and butene-like compounds, and are based on CBS-QB3 estimates.

Although, the newly added tree nodes already existed, they were now given a higher rank the already existing rate rules, as I believe they are more accurate.

@nickvandewiele nickvandewiele changed the title Wang et al (2015) Allyl Additions to double bonds Wang et al (2015) allyl additions to double bonds Jan 5, 2016
addition of allyl to ethene, propene (2), 1-butene (2), and 2-butene
taken from Table 4 of the paper.

computed reaction path degeneracy, was not reported in paper
A-factors include reaction path degeneracy,
uncertainties for A, Ea added that were reported in paper
rate rules based on Wang et al (2015) paper
A factored divided by reaction path degeneracy
uncertainties from CBS-QB3 predictions in paper

given "rank 5" to overrule already existing entries with rank 4
(Aäron's GAV CBS-QB3)
connie added a commit that referenced this pull request Jan 28, 2016
Wang et al (2015) allyl additions to double bonds
@connie connie merged commit 2ae78b5 into master Jan 28, 2016
@connie connie deleted the Wang_additions branch January 28, 2016 18:37
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2 participants