| --- Statistical Comparison of Accuracy of PM6-ORG compared to other Methods in MOPAC --- | |||||||||||
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Average Unsigned Errors in sets of Molecules (All ref. data) |
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| PM6-ORG | PM6 | PM7 | No. | PM6-ORG | PM6 | PM7 | No | ||||
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Standard Heats of Formation (kcal mol-1) |
All elements (all data) | 3.88 | 4.77 | 4.22 | 1690 |
Bond-lengths (Ångstroms) |
All elements (all data) | 0.018 | 0.020 | 0.020 | 492 |
|
Dipole Moments (Debye) |
All elements (all data) | 0.37 | 0.37 | 0.47 | 128 | Ionization Potential (eV) | All elements (all data) | 0.55 | 0.48 | 0.47 | 216 |
|
--- All Non-Covalent Interactions --- |
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All Interactions Energies Individual sets: S22 set S66 set L7 set H2O Dimers S12L set X40 set D3H4 Ionic Repulsive interactions |
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