Table 11.
ScOH+ | TiOH+ | VOH+ | CrOH+ | MnOH+ | FeOH+ | CoOH+ | NiOH+ | MAD | |||
---|---|---|---|---|---|---|---|---|---|---|---|
D0 | Expt. | 119.2a | 111.2a | 103.8a | 73.0b | 79.0c | 87.5c | 71.7c | 56.3c | ||
De | Expt. | 121.0 | 113.3 | 105.5 | 75.1 | 80.9 | 89.5 | 73.8 | 58.3 | ||
Errors | D0 | CCSD(T) (AANO)d | −1.7 | −2.3 | −8.2 | ⋯ | ⋯ | ⋯ | −6.6 | −5.6 | 4.9 |
De | LACV3P** | 3.2 | 1.7 | −5.4 | −9.0 | −6.4 | −3.3 | −3.2 | 4.5 | 5.5 | |
LACV3P++** | −0.7 | −2.3 | −8.9 | −11.8 | −9.0 | −5.7 | −6.3 | 1.3 | 6.1 | ||
QZVP(−g) | 2.0 | 1.8 | −7.3 | −6.3 | −1.7 | 1.6 | −3.8 | 3.8 | 4.3 |