Refit Retroene Rate Rules#523
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xiaoruiDong
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Sep 10, 2021
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Thanks for reviewing! For future reference, I will leave the 2 notebooks here |
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This PR adds 3 training reactions to the retroene family. All calculations were done at
CCSD(T)-F12/cc-pVDZ-F12//ωB97X-D3/def2-TZVP. The rate tree was then refit using Matt's notebook (#490).The long description includes the indices that label these species in the dataset paper I'm working on. These indices can be used to find the raw log files from the QM calculations.
Do we normally store the results from running kinetics_library_to_training.ipynb or the tree generation notebook somewhere on RMG server?