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Tree fitting for several rxn families #485
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Tree fitting for 3 rxn families
Tree fitting for several rxn families
Jul 19, 2021
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…le` to halogens folder in recommended families
regenerated F Abstraction groups and rules with autotst training data
removed imported reactions from literature mechanisms, and added training data from autotst calculations, then regenerated the tree and rules
…_co_disproportionation Tree training co disproportionation
…_rxns More ketoenol rxns
…r_scans Retroene rotor scans
…matropic Refit 1,3 sigmatropic
This library contains species participating in reactions relevant to heavy oil pyrolysis mechanisms
This value was previously estimated using group additivity. Now it is calculated with TST after doing conformer search and 1D rotor scans
Refit Intra R Add Endo/Exocyclic Rate Rules
Add the missing reactant and product number in the intra_R_Add families
This family will be affected by Halogen Kinetics, so only groups.py and rules.py files have been added.
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The trees for the following reaction families are fitted using Matt's code: