Biaryl torsion barriers

Christopher Rowley shared the benchmark result on his biaryl test set, which showed 1.2.0 is worse than 1.0. in reproducing QM (CCSD(T)*/CBS) torsion barriers

Possible reasons

difference in calculating MM torsion barriers
1.0 training set has a larger proportion of biaryl compounds than the new training set
energy cutoff might be too small (5 kcal/mol)

1. For the possibility of using different ways to calculate mm torsion barriers

For the possibility that 1.0 training set has a larger proportion of biaryl compounds than the new training set

All byaryls in Roche set:

Chris’s set:

3. energy cutoff settings

@Joshua Horton (or whoever else) Run the Rowley set (linked below) for QCArchive deposition

Force Fields

Biaryl torsion barriers

Analytics

Possible reasons

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