Table 12.
ScO+ | TiO+ | VO+ | CrO+ | MnO+ | FeO+ | CoO+ | NiO+ | CuO+ | MAD | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
D0 | D0 Expt. | 164.0a | 158.7a | 134.0a | 85.8b | 68.0b | 81.4b | 75.9b | 64.1b | 31.1c | ||
De | De Expt. | 165.5 | 160.2 | 135.5 | 86.9 | 69.0 | 82.5 | 76.9 | 65.0 | 31.8 | ||
Errors | D0 | MRSDCI (D)d | −12.6 | −13.2 | 1.0 | −15.0 | −23.1 | −11.4 | −0.6 | −8.4 | −13.5 | 11.0 |
De | MRMP (D)d | −20.9 | −14.1 | −1.3 | −13.3 | −13.2 | 6.3 | 7.3 | −0.6 | 5.1 | 9.1 | |
LACV3P** | −10.4 | −13.1 | −11.3 | −22.7 | −12.4 | −10.6 | −13.9 | −15.5 | −0.9 | 12.3 | ||
LACV3P++** | −12.0 | −14.8 | −12.7 | −23.9 | −13.6 | −11.3 | −15.3 | −17.0 | −2.7 | 13.7 | ||
QZVP(−g) | −4.4 | −4.7 | −5.4 | −13.6 | −4.2 | −0.7 | −10.0 | −11.1 | 0.1 | 6.0 |