Table 3. Mean Absolute Errors in Calculated Heats of Formation (kcal/mol), Relative Energies (kcal/mol), Ionization Potentials (eV), Barriers (kcal/mol), Bond Lengths (Å), and Bond Angles (deg) for the OVS7-CHNOF Benchmark Set: MNDO, AM1, PMx, and OMx.
| method |
|||||||||
|---|---|---|---|---|---|---|---|---|---|
| subset | N | MNDO | AM1 | PM3 | PM6 | PM7 | OM1 | OM2 | OM3 |
| Heats of Formation | |||||||||
| radicals71 | 42 | 11.86 | 10.60 | 10.94 | 11.13 | 10.04 | 7.28 | 4.98 | 5.57 |
| anions24 | 24 | 14.41 | 11.29 | 9.59 | 11.43 | 10.65 | 11.55 | 8.37 | 9.56 |
| cations41 | 36 | 11.52 | 9.96 | 11.45 | 11.12 | 12.07 | 9.32 | 6.93 | 6.89 |
| BIGMOL20 | 20 | 9.20 | 12.11 | 8.25 | 9.43 | 8.57 | 10.45 | 4.85 | 5.05 |
| conformers30 | 11 | 3.14 | 6.48 | 2.72 | 3.40 | 2.40 | 1.83 | 2.95 | 3.05 |
| isomers44 | 27 | 6.41 | 4.40 | 2.92 | 2.92 | 2.05 | 3.32 | 1.05 | 1.81 |
| fluorine91 | 91 | 11.13 | 11.05 | 7.76 | 9.04 | 8.17 | 7.17 | 7.15 | 7.34 |
| Relative Energies | |||||||||
| radicals71 | 4 | 13.00 | 10.09 | 9.94 | 11.78 | 10.61 | 8.74 | 3.95 | 5.46 |
| cations41 | 5 | 13.20 | 9.30 | 9.02 | 20.97 | 10.96 | 5.65 | 3.68 | 3.53 |
| isomers44 | 17 | 8.04 | 5.59 | 3.22 | 1.81 | 1.70 | 5.67 | 0.80 | 2.07 |
| Ionization Potentials | |||||||||
| radicals71 | 25 | 0.88 | 0.73 | 0.84 | 0.79 | 0.80 | 0.38 | 0.37 | 0.53 |
| Barriers | |||||||||
| conformers30 | 19 | 2.38 | 2.00 | 2.17 | 2.65 | 2.46 | 1.50 | 1.26 | 1.34 |
| Bond Lengths | |||||||||
| fluorine91 | 455 | 0.027 | 0.022 | 0.015 | 0.017 | 0.021 | 0.015 | 0.016 | 0.022 |
| Bond Angles | |||||||||
| fluorine91 | 355 | 3.41 | 3.28 | 2.94 | 3.68 | 3.17 | 1.97 | 2.04 | 1.78 |