Skip to end of metadata
Go to start of metadata

You are viewing an old version of this page. View the current version.

Compare with Current View Page History

« Previous Version 6 Current »

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
  • No labels