Table 3. OM3 Parameters.
| H | C | N | O | F | |
|---|---|---|---|---|---|
| Orbital Exponent: Scale Factor | |||||
| ζ (au) | 1.25906452 | 1.27811536 | 1.30965521 | 1.20838191 | 1.20564838 |
| One-Center One-Electron Energies | |||||
| Uss (eV) | –12.45828647 | –50.55997310 | –75.98413465 | –105.79319826 | –120.65477058 |
| Upp (eV) | –39.60463506 | –57.38630489 | –78.90502490 | –107.50304443 | |
| Resonance Integrals | |||||
| βs (eV bohr–1/2) | –3.40064659 | –7.15007507 | –13.42485887 | –14.42839639 | –6.19918959 |
| βp (eV bohr–1/2) | –4.00965991 | –5.69143961 | –8.77114206 | –13.82075048 | |
| βπ (eV bohr–1/2) | –5.63958651 | –8.25767437 | –12.94995697 | –18.96710976 | |
| αs (au) | 0.06931667 | 0.09197146 | 0.09461210 | 0.12962541 | 0.31128286 |
| αp (au) | 0.05274021 | 0.06941595 | 0.09275135 | 0.12448702 | |
| απ (au) | 0.09864674 | 0.10511596 | 0.16086067 | 0.21596283 | |
| βs(X–H) (eV bohr–1/2) | –6.19914817 | –11.40440049 | –13.56403003 | –8.06286638 | |
| βp(X–H) (eV bohr–1/2) | –4.23218526 | –7.87479008 | –9.42200507 | –13.92380910 | |
| αs(X–H) (au) | 0.10023679 | 0.11356707 | 0.14516313 | 0.32623663 | |
| αp(X–H) (au) | 0.05492720 | 0.09244486 | 0.10981869 | 0.15497349 | |
| Orthogonalization Factors | |||||
| F1 | 0.25393975 | 0.41151269 | 0.58223498 | 0.55266327 | 1.03522357 |
| G1 | 0.35600772 | 0.10398816 | 0.05928617 | 0.06226814 | 0.14035077 |
| Effective Core Potentials | |||||
| ζα (au) | 5.70000000 | 6.73673665 | 7.74239776 | 8.70367110 | |
| Fαα(eV) | –283.81699000 | –380.94261410 | –512.51900000 | –685.41999336 | |
| βα (eV bohr–1/2) | –22.48815939 | –22.78185605 | –26.13251784 | –10.62649349 | |
| αα (au) | 0.15323932 | 0.15915338 | 0.18281098 | 0.00010713 | |