Table 2.
Expt.a | Sc+ D(s1) → F(s0) 13.8 | Ti+ F(s1) → F(s0) 2.3 | V+ D(s0) → F(s1) 7.6 | Cr+ S(s0) → D(s1) 35.1 | Mn+ S(s1) → D(s0) 41.7 | Fe+ D(s1) → F(s0) 5.8 | Co+ F(s0) → F(s1) 9.9 | Ni+ D(s0) → F(s1) 24.9 | Cu+ D(s0) → D(s1) 64.8 | MAD | |
---|---|---|---|---|---|---|---|---|---|---|---|
Errors | CCSD(T) (T)b | 2.8 | 2.4 | −1.2 | 3.3 | 14.2 | 9.7 | −9.1 | −8.7 | 3.1 | 6.1 |
QCISD(T) (W)c | 2.1 | 0.9 | 0.5 | 1.6 | 2.6 | −0.3 | 2.3 | 4.2 | 9.9 | 4.0 | |
LACV3P** | −7.7 | −2.8 | −0.2 | 2.5 | −7.3 | −4.8 | 0.7 | −4.2 | −3.7 | 10.7 | |
LACV3P++** | −7.7 | −2.6 | −0.3 | 2.4 | −7.7 | −4.9 | 1.5 | −3.2 | −2.3 | 10.6 | |
QZVP(−g) | −9.9 | −7.7 | 5.4 | 3.3 | −13.6 | −10.4 | 7.0 | 3.4 | 0.7 | 7.0 |