Table 2. ODM3 Parametersa.
| H | C | N | O | F | |
|---|---|---|---|---|---|
| Orbital Exponent: Scale Factor | |||||
| ζ | 1.19376951 | 1.24063783 | 1.31794708 | 1.20420353 | 1.11606475 |
| (au) | (−5.2%) | (−2.9%) | (0.6%) | (−0.3%) | (−7.4%) |
| One-Center One-Electron Energies | |||||
| Uss | –12.34522989 | –50.53809829 | –76.86911508 | –105.32281913 | –119.94597476 |
| (eV) | (−0.9%) | (0.0%) | (1.2%) | (−0.4%) | (−0.6%) |
| Upp | –39.18893465 | –57.30532511 | –78.61741113 | –107.72538552 | |
| (eV) | (−1.0%) | (−0.1%) | (−0.4%) | (0.2%) | |
| Resonance Integrals | |||||
| βs | –3.55853909 | –7.22299220 | –11.27163531 | –13.99112485 | –6.21626110 |
| (eV bohr–1/2) | (4.6%) | (1.0%) | (−16.0%) | (−3.0%) | (0.3%) |
| βp | –3.89503707 | –5.19814028 | –9.57907838 | –14.17975990 | |
| (eV bohr–1/2) | (−2.9%) | (−8.7%) | (9.2%) | (2.6%) | |
| βπ | –5.98389263 | –9.42644204 | –13.14461173 | –17.97416645 | |
| (eV bohr–1/2) | (6.1%) | (14.2%) | (1.5%) | (−5.2%) | |
| αs | 0.06732426 | 0.08775193 | 0.08380547 | 0.12829059 | 0.36826212 |
| (au) | (−2.9%) | (−4.6%) | (−11.4%) | (−1.0%) | (18.3%) |
| αp | 0.05302831 | 0.06387304 | 0.09616309 | 0.12592688 | |
| (au) | (0.5%) | (−8.0%) | (3.7%) | (1.2%) | |
| απ | 0.10244561 | 0.12706496 | 0.16588421 | 0.21676922 | |
| (au) | (3.9%) | (20.9%) | (3.1%) | (0.4%) | |
| βs(X–H) | –6.67027186 | –9.43111309 | –13.89205019 | –10.28397098 | |
| (eV bohr–1/2) | (7.6%) | (−17.3%) | (2.4%) | (27.5%) | |
| βp(X–H) | –4.66942670 | –7.96127622 | –10.28574783 | –14.01190662 | |
| (eV bohr–1/2) | (10.3%) | (1.1%) | (9.2%) | (0.6%) | |
| αs(X–H) | 0.10456205 | 0.09898195 | 0.15947641 | 0.40117629 | |
| (au) | (4.3%) | (−12.8%) | (9.9%) | (23.0%) | |
| αp(X–H) | 0.06145722 | 0.09655514 | 0.11563129 | 0.15563457 | |
| (au) | (11.9%) | (4.4%) | (5.3%) | (0.4%) | |
| Orthogonalization Factors | |||||
| F1 | 0.24779546 | 0.37629902 | 0.49200495 | 0.56899924 | 0.95888963 |
| (−2.4%) | (−8.6%) | (−15.5%) | (3.0%) | (−7.4%) | |
| G1 | 0.36151043 | 0.08125059 | 0.19511376 | 0.19048647 | 0.15019006 |
| (1.5%) | (−21.9%) | (229.1%) | (205.9%) | (7.0%) | |
| Element-Independent Dispersion-Correction Parameters | |||||
| s8 | 0.78131768 (56.0%) | ||||
| a1 | 0.69959980 (14.1%) | ||||
| a2 | 3.05404380 (−6.3%) | ||||
a
Listed are only those parameters whose values differ from the standard OM3-D3T parameters. Relative deviations of the ODM3 from the OM3-D3T parameters are given in parentheses. See ref (50) for the description and the values of OM3-D3T parameters kept in ODM3 without change.