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
...
View file | ||
---|---|---|
|
- 3. energy cutoff settings
- Joshua Horton (or whoever else) Run the Rowley set (linked below) for QCArchive deposition