More ketoenol rxns #571
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More ketoenol rxns #571
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@xiaoruiDong Thanks so much for your help in reviewing this PR today. I incorporated the changes we discussed. The notebook below is updated with the new fitting. |
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xiaoruiDong
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Mar 30, 2022
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@kspieks Thanks for correcting the PR. It looks good to me.
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This PR adds 71 training reactions to the ketoenol family and refits the rate tree. Originally, there were only 6 training reactions. After this PR (as well #565 and #568), there are now just over 100 training reactions so our ketoenol rate estimates have gotten substantially better. All species were calculated at
CCSD(T)-F12a/cc-pVDZ-F12//ωB97X-D3/def2-TZVP. A thorough conformer search was done with ACS on the reactant, TS, and product. 1D rotor scans were also done on the reactant, TS, and product. All scans start and end in the same place and have the lowest energy well at 0 degrees, which makes sense since a conformer search was done for each species. The notebook below hasassert glog.successwhich was True for all species. Also included in the zip file is the notebook for running ATG to refit the rate rules.20220323_ketoenol.zip