. 2008 Oct 24;129(16):164108. doi: 10.1063/1.2974101

Table 17.

Values of the B3LYP-LOC unpaired spin delocalization correction parameters for the QZVP(−g) basis set (values are given in kcal∕mol). ScCH3 was excluded from the fitting procedure (see text).

Unpaired spin delocalization corrections	QZVP(−g) values	LACV3P++^** values
V–H; Cr–H; Mn–H; Fe–H; Co–H; Ni–H; V–CH3; Cr–CH3; Mn–CH3; Fe–CH3; Co–CH3; Ni–CH3	6.2	6.6
Ti–H; Ti–CH3	−4.5	−3.5
Cu–O	0.5	−3.8
Cr⁺–H; Cu⁺–H	5.1	3.1
Cr⁺–CH3; Cu⁺–CH3	7.1	5.6
Sc⁺–H; Ti⁺–H; Sc⁺–CH3; Ti⁺–CH3	−1.3	−0.9