Table 4.
Basis Set | cp corra | MUE (kcal/mol) | RMSD(kcal/mol) | ||
---|---|---|---|---|---|
Training set | Test set | Training set | Test set | ||
LACVP* | no | 0.45 ± 0.01 | 0.45 ± 0.02 | 0.70 ± 0.02 | 0.66 ± 0.05 |
yes | 0.48 ± 0.01 | 0.49 ± 0.01 | 0.72 ± 0.01 | 0.72 ± 0.03 | |
aug-cc-pVDZ | no | 0.37 ± 0.01 | 0.36 ± 0.01 | 0.51 ± 0.01 | 0.50 ± 0.02 |
yes | 0.34 ± 0.01 | 0.35 ± 0.01 | 0.49 ± 0.01 | 0.49 ± 0.02 |
Whether interaction energies were counterpoise corrected or not. Relative Conformational energies were never counterpoise corrected.