Small corrections to database, adding some reactions from the JP10rxnlib to JP10calculated
Changes in database to account for O and O2 addition to double
Keto enol reaction family
Cyclic ether formation updated
B-scission in birads
H_Abstraction prepared for merging with AG Vandeputte database
Small changes to databases:
- recalculated one of the polyring corrections
- R_Addition_Multiple bond got rid of O=O
Intra_H_migration same approach as for other intramolecular reactions (thermodynamic consistency)
Reversed some changes made priorly:
- recognition of Cb bonds (problems with radical sites that did not loose their free electron when converted to Cb)
- QM on polycyclics: we recently added a feature to do QM on bicyclics (even when rings are not fused) but results indicate
that in particular for saturated rings, QM underestimate the enthalpy of formation with ~10 kcal/mol