Table 1. ODM2 Parametersa.
| H | C | N | O | F | |
|---|---|---|---|---|---|
| Orbital Exponent: Scale Factor | |||||
| ζ | 1.38028450 | 1.38113662 | 1.29958384 | 1.49880729 | 1.48240692 |
| (au) | (−6.3%) | (−2.8%) | (−2.4%) | (−3.4%) | (2.1%) |
| One-Center One-Electron Energies | |||||
| Uss | –12.48937475 | –51.23186063 | –73.38299795 | –102.59234481 | –117.89864612 |
| (eV) | (−1.3%) | (−0.8%) | (−1.3%) | (0.8%) | (−2.3%) |
| Upp | –39.34045880 | –57.70164912 | –78.80113288 | –107.04309769 | |
| (eV) | (−1.0%) | (0.2%) | (−0.2%) | (−0.2%) | |
| Resonance Integrals | |||||
| βs | –3.40625426 | –7.50866135 | –13.71974340 | –10.44716267 | –3.58269305 |
| (eV bohr–1/2) | (−0.4%) | (4.1%) | (26.5%) | (−1.9%) | (−42.7%) |
| βp | –4.13979929 | –8.25662188 | –9.52283396 | –13.71612319 | |
| (eV bohr–1/2) | (−0.1%) | (8.3%) | (10.3%) | (−1.6%) | |
| βπ | –6.21901456 | –10.06577228 | –10.00369376 | –15.32274646 | |
| (eV bohr–1/2) | (4.2%) | (8.5%) | (8.6%) | (−18.2%) | |
| αs | 0.06556888 | 0.09431728 | 0.12110139 | 0.13492482 | 0.25992551 |
| (au) | (−0.8%) | (4.3%) | (34.9%) | (3.3%) | (−2.4%) |
| αp | 0.05372380 | 0.08742445 | 0.09874026 | 0.12102605 | |
| (au) | (−1.5%) | (−0.2%) | (2.6%) | (−1.3%) | |
| απ | 0.10370542 | 0.13827427 | 0.13861427 | 0.20389243 | |
| (au) | (1.6%) | (5.0%) | (6.0%) | (−6.0%) | |
| βs(X–H) | –6.58983035 | –9.28605650 | –6.12279073 | –7.73941491 | |
| (eV bohr–1/2) | (4.6%) | (−2.2%) | (−6.4%) | (23.8%) | |
| βp(X–H) | –4.53309066 | –9.59598789 | –9.78113133 | –11.60040200 | |
| (eV bohr–1/2) | (12.1%) | (12.7%) | (−3.3%) | (−16.8%) | |
| αs(X–H) | 0.10047864 | 0.11512537 | 0.13949313 | 0.74053556 | |
| (au) | (3.9%) | (0.7%) | (25.5%) | (65.6%) | |
| αp(X–H) | 0.05754390 | 0.11625375 | 0.10684454 | 0.13290605 | |
| (au) | (8.9%) | (8.9%) | (−10.2%) | (−15.1%) | |
| Orthogonalization Factors | |||||
| F1 | 0.25711330 | 0.48173972 | 0.67114023 | 1.19835125 | 2.32598335 |
| (−13.0%) | (−3.6%) | (4.7%) | (−5.2%) | (10.0%) | |
| F2 | 1.29097121 | 0.88486717 | 0.29297257 | 0.98518300 | 1.29045770 |
| (−7.9%) | (22.5%) | (49.6%) | (−14.2%) | (18.2%) | |
| G1 | 0.64932010 | 0.18362749 | 0.12275808 | 0.53895482 | 0.66523038 |
| (−0.5%) | (−13.7%) | (−12.0%) | (90.4%) | (109.8%) | |
| G2 | 0.46314833 | 0.99145627 | 0.76190787 | 1.80028762 | 0.02575130 |
| (−49.0%) | (−0.1%) | (−9.7%) | (129.6%) | (20.3%) | |
| Element-Independent Dispersion-Correction Parameters | |||||
| s8 | 0.56467295 (6.3%) | ||||
| a1 | 0.66492067 (−3.6%) | ||||
| a2 | 3.34510640 (−2.9%) | ||||
a
Listed are only those parameters whose values differ from the standard OM2-D3T parameters. Relative deviations of the ODM2 from the OM2-D3T parameters are given in parentheses. See ref (50) for the description and the values of OM2-D3T parameters kept in ODM2 without change.