Remove duplicate training reaction from diels alder#588
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xiaoruiDong
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Sep 8, 2022
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Looks good. Please rebase the change.
These training reactions were duplicated. However, the first instance came from rate rules and was only valid for smaller T range so we decided to replace it with the more accurate TST calculation
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@xiaoruiDong Just rebased and pushed. Thanks for reviewing! |
xiaoruiDong
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Sep 9, 2022
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Following up on PR #582, training reaction 19 that I had added actually matches training reaction 0. Since reaction 0 was calculated from rate rules from 300 K to 1500 K, @hwpang and I agree that we should replace this duplicated reaction with the new value calculated at CCSD(T)-F12a/cc-pVDZ-F12//ωB97X-D3/def2-TZVP from 300 K to 2000 K. After replacing this reaction, I re-ran ATG to refit the rate rules. Doing so slightly decreased the median error from 6.14 to 5.95.