Table 13.

Values of the B3LYP-LOC model for first transition metal row atomic data after fitting.

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