Table 4. Mean Absolute Errors in Calculated Heats of Formation (kcal/mol) and Relative Energies (kcal/mol) for the G2G3-CHNOF Benchmark Set: MNDO, AM1, PMx, and OMx.
method |
|||||||||
---|---|---|---|---|---|---|---|---|---|
subset | N | MNDO | AM1 | PM3 | PM6 | PM7 | OM1 | OM2 | OM3 |
Heats of Formation | |||||||||
G2 | 93 | 7.71 | 7.44 | 6.86 | 5.69 | 5.14 | 4.64 | 3.37 | 3.83 |
G3 | 52 | 7.51 | 6.73 | 5.01 | 3.86 | 3.40 | 4.25 | 3.18 | 3.71 |
alkanes28 | 22 | 3.26 | 8.81 | 2.03 | 4.20 | 1.76 | 2.16 | 1.91 | 0.72 |
Relative Energies | |||||||||
alkanes28 | 6 | 6.16 | 4.35 | 1.76 | 1.05 | 1.51 | 4.68 | 0.61 | 1.48 |