Table 6.
ScCH3 | TiCH3 | VCH3 | CrCH3 | MnCH3 | FeCH3 | CoCH3 | NiCH3 | CuCH3 | MAD | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
D0 | Expt. | 30.7a | 44.7a | 35.7a | 36.8b | 11.4c | 35.6e | 44.6e | 53.6d | 56.6d | ||
De | Expt. | 32.8 | 47.7 | 38.2 | 39.2 | 13.8 | 39.2 | 47.7 | 56.7 | 59.8 | ||
Errors | De | MCPF (L2)e | 14.6 | −7.9 | 5.7 | −3.0 | 14.2 | −7.5 | −11.4 | −8.2 | −11.4 | 9.3 |
De | LACV3P** | 19.5 | 4.0 | 16.3 | 5.7 | 12.9 | 5.4 | 1.2 | 1.4 | −5.8 | 8.0 | |
LACV3P++** | 19.0 | 3.7 | 16.1 | 4.1 | 12.7 | 5.8 | 2.1 | −2.0 | −8.6 | 8.2 | ||
QZVP(−g) | 20.4 | 6.8 | 19.6 | 5.6 | 15.4 | 9.7 | 5.4 | −2.6 | −8.2 | 10.4 |