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. 2016 Jan 15;12(3):1097–1120. doi: 10.1021/acs.jctc.5b01047

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