Table 3.
First ionization potentials (kcal∕mol) from experiment, errors (kcal∕mol) against experiment (theory-experiment) obtained by other authors with high level ab initio methods and the errors obtained with B3LYP for the different basis sets. Experimental values quoted in Ref. 40; taken from Ref. 36. W is a modified spdf Wachters basis set.
| Expt.a | Sc ds2 → ds 151.3 | Ti d2s2 → d2s 157.5 | V d3s2 → d3s 162.8 | Cr d5s → d5 155.9 | Mn d5s2 → d5s 171.3 | Fe d6s2 → d6s 182.2 | Co d7s2 → d7s 190.9 | Ni d8s2 →d8s 199.9 | Cu d10s →d10 178.0 | MAD | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Errors | QCISD(T) (W)b | −2.1 | −2.5 | −2.8 | −2.8 | −3.5 | −3.9 | −3.9 | −0.2 | −6 | 3.1 |
| LACV3P** | 0.1 | 0.6 | 1.1 | 5.5 | 2.9 | 4.8 | 4.5 | 4.1 | 6 | 3.3 | |
| LACV3P++** | 0 | 0.5 | 1 | 7.4 | 2.7 | 4.7 | 4.6 | 4.2 | 10 | 3.9 | |
| QZVP(−g) | −0.6 | −0.5 | 0 | 5.8 | 1.5 | 0.8 | 1 | 0.7 | 7.1 | 2 | |