Table 7. Mean Absolute Errors in ZPVE-Exclusive Atomization Energies at 0 K (kcal/mol) Calculated with the OMx, OMx-D3T, and ODMx Methods for the W4-11-CHNOF Set and Its Subsets.
subset | N | OM2 | OM2-D3T | ODM2 | OM3 | OM3-D3T | ODM3 |
---|---|---|---|---|---|---|---|
TAE140 | 88 | 14.93 | 14.27 | 4.89 | 15.21 | 14.22 | 6.22 |
4.81a | 4.64a | 6.47a | 6.19a | ||||
TAE_nonMR124 | 80 | 15.63 | 14.94 | 4.79 | 15.25 | 14.22 | 5.63 |
4.84a | 4.66a | 6.05a | 5.79a | ||||
BDE99 | 79 | 8.15 | 7.95 | 6.46 | 9.65 | 9.29 | 7.31 |
6.25a | 6.18a | 7.51a | 7.31a | ||||
HAT707 | 394 | 8.92 | 8.91 | 8.49 | 9.44 | 9.40 | 8.47 |
9.17a | 9.16a | 9.73a | 9.68a | ||||
ISOMER20 | 19 | 8.54 | 8.56 | 8.00 | 8.32 | 8.35 | 9.03 |
8.34a | 8.35a | 8.13a | 8.17a | ||||
SN13 | 13 | 5.55 | 5.35 | 5.20 | 4.31 | 4.15 | 4.94 |
5.36a | 5.24a | 4.98a | 5.13a |
The OMx and OMx-D3T energies are corrected by excluding ZPVE and thermal contributions.