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More ketoenol training rxns#568

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xiaoruiDong merged 3 commits into
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ketoenol_training_rxns
Mar 23, 2022
Merged

More ketoenol training rxns#568
xiaoruiDong merged 3 commits into
mainfrom
ketoenol_training_rxns

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@kspieks

@kspieks kspieks commented Mar 18, 2022

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This PR adds 18 training reactions to the ketoenol family and refits the rate tree. All species are 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 has assert glog.success which was True for all species.
visualize_scans.ipynb.zip

@kspieks kspieks requested a review from xiaoruiDong March 18, 2022 21:29
@kspieks kspieks self-assigned this Mar 18, 2022

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@kspieks looks good

@xiaoruiDong xiaoruiDong merged commit 6471dcb into main Mar 23, 2022
@xiaoruiDong xiaoruiDong deleted the ketoenol_training_rxns branch March 23, 2022 17:52
@kspieks kspieks mentioned this pull request Mar 23, 2022
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2 participants