Table 1. OM1 Parameters.
| H | C | N | O | F | |
|---|---|---|---|---|---|
| Orbital Exponent: Scale Factor | |||||
| ζ (au) | 1.20948930 | 1.13551142 | 1.16081665 | 1.10190209 | 1.16498140 |
| One-Center One-Electron Energies | |||||
| Uss (eV) | –12.83851861 | –50.15945000 | –71.33505463 | –93.04158571 | –121.69518463 |
| Upp (eV) | –38.76257345 | –56.58315267 | –77.59792792 | –106.37310634 | |
| Resonance Integrals | |||||
| βs (eV bohr–1/2) | –4.89312435 | –7.58632270 | –12.00586167 | –6.22223757 | –5.73558167 |
| βp (eV bohr–1/2) | –4.49894163 | –9.64950408 | –9.94028730 | –16.36168108 | |
| βπ (eV bohr–1/2) | –5.91210138 | –10.16405908 | –11.29342651 | –17.22481680 | |
| αs (au) | 0.09653898 | 0.09325105 | 0.10185884 | 0.10891616 | 0.19374572 |
| αp (au) | 0.05398748 | 0.08540515 | 0.09666556 | 0.13034754 | |
| απ (au) | 0.10477244 | 0.14350678 | 0.15255321 | 0.22033729 | |
| βs(X–H) (eV bohr–1/2) | –8.08332477 | –6.45960578 | |||
| βp(X–H) (eV bohr–1/2) | –11.48923075 | –12.47451386 | |||
| αs(X–H) (au) | 0.07514671 | 0.07953217 | |||
| αp(X–H) (au) | 0.11556228 | 0.12908958 | |||
| Orthogonalization Factors | |||||
| F1 | 0.54128873 | 0.50383851 | 0.63476395 | 0.68193417 | 1.19938976 |
| F2 | 0.84668969 | 0.66944409 | 0.31135759 | 0.47652748 | 0.49484369 |