Table 6. Mean Absolute Errors in Heats of Formation and Enthalpy Changes at 298 K (kcal/mol) Calculated with the OMx, OMx-D3T, and ODMx Methods for the G2G3-CHNOF Set and Its Subsets.
subset | N | OM2 | OM2-D3T | ODM2 | OM3 | OM3-D3T | ODM3 |
---|---|---|---|---|---|---|---|
Heats of Formation | |||||||
G2 | 93 | 3.37 | 4.01 | 3.52 | 3.83 | 5.04 | 3.93 |
G3 | 52 | 3.18 | 6.30 | 3.11 | 3.71 | 9.24 | 3.06 |
ALKANES28 | 22 | 1.91 | 9.24 | 1.15 | 0.72 | 15.76 | 0.63 |
Enthalpy Changes at 298 K | |||||||
ALKANES28 | 6 | 0.61 | 0.21 | 0.34 | 1.48 | 0.90 | 1.06 |