Biaryl torsion barriers

Owned by Hyesu Jang
Last updated: Sept 11, 2020
2 min read

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

  1. difference in calculating MM torsion barriers

  2. 1.0 training set has a larger proportion of biaryl compounds than the new training set

  3. 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