Table 9. Mean Absolute Errors (kcal/mol) in Properties Calculated with the OMx, OMx-D3T, and ODMx Methods for the CE345-CHNOF Set and Its Subsets.
| subset | N | OM2 | OM2-D3T | ODM2 | OM3 | OM3-D3T | ODM3 |
|---|---|---|---|---|---|---|---|
| overalla | 186 | 6.40 | 6.18 | 6.68 | 6.89 | 6.52 | 6.72 |
| MGAE109/11 | 74 | 4.26b | 4.19b | 3.60 | 4.73b | 4.53b | 4.41 |
| IsoL6 | 6 | 1.99 | 2.16 | 1.40 | 3.22 | 3.28 | 2.52 |
| IP21 | 4 | 13.24 | 13.24 | 15.59 | 11.91 | 11.91 | 15.92 |
| EA13/03 | 4 | 9.80 | 9.80 | 12.70 | 9.18 | 9.18 | 13.26 |
| PA8/06 | 4 | 25.04 | 24.97 | 24.11 | 17.89 | 17.77 | 18.20 |
| ABDE12 | 12 | 8.98b | 7.78b | 9.54 | 10.52b | 8.91b | 11.39 |
| HC7/11 | 7 | 8.66 | 7.16 | 5.37 | 6.75 | 3.21 | 2.83 |
| πTC13 | 13 | 2.54 | 2.73 | 6.61 | 5.17 | 4.77 | 2.68 |
| HTBH38/08 | 26 | 4.96 | 4.96 | 5.94 | 5.99 | 6.61 | 5.73 |
| NHTBH38/08 | 23 | 13.64 | 13.58 | 15.35 | 14.18 | 14.07 | 15.66 |
| NCCE31/05 | 13 | 2.15 | 1.11 | 0.97 | 2.61 | 1.26 | 1.35 |
a
The NH3···F2 complex in the NCCE31 subset was excluded from this statistics, because the SCF calculations did not converge with the OM2 and OM3 methods.
b
The OMx and OMx-D3T energies are corrected by excluding the ZPVE and thermal contributions.