Table 13.
Parameters | Values (kcal∕mol) QZVP(−g) | Values (kcal∕mol) LACV3P++** |
---|---|---|
Excitation energies | ||
4s2→3d2 | 7.09 | −1.92 |
4s1→3d1 | 12.67 | 9.15 |
4s2→3d1 | 19.98 | 16.23 |
4s1→3d2 | 0.95 | −5.03 |
Ionization potential | ||
4s1 | −7.10 | −7.95 |
4s2 | 0.26 | −1.83 |
3d1 | −20.81 | −17.63 |
3d2 | −10.06 | −6.06 |
Parallel spin interactions | ||
3d↔3d spin-spin | −2.67 | −2.63 |
4s↔3d spin-spin | −0.24 | −0.24 |