Table 4. Evaluation of PMx Methods with and without Problematic Dimer Casesa.
original |
no bromobenzene
trimethylamine or HF |
|||||||
---|---|---|---|---|---|---|---|---|
PM6-DH+ | PM6-DH2 | PM6-DH2X | PM7 | PM6-DH+ | PM6-DH2 | PM6-DH2X | PM7 | |
A24 | 1.86 | 1.83 | 1.83 | 2.31 | 0.88 | 0.82 | 0.82 | 0.93 |
X31×10 | 3.68 | 3.69 | 3.03 | 2.69 | 1.88 | 1.92 | 2.26 | 1.72 |
all | 2.16 | 2.20 | 1.89 | 1.76 | 1.44 | 1.48 | 1.59 | 1.52 |
Errors are presented as RMSE values, in kcal/mol.