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

Table 4.

Second ionization potentials (kcal∕mol) from experiment and the errors obtained with B3LYP for the different basis sets. Experimental values quoted in Ref. 41; taken from Refs. ⁴², ⁴³, ⁴⁴, ⁴⁵.

Expt.^a		Sc⁺ Ds1 → Ds0 295.2^b	Ti⁺ Fs1 → Fs0 313.1^b	V⁺ Ds0 → Fs0 337.1^c	Cr⁺ Ss0 → Ds0 380.2^b	Mn⁺ Ss1 → Ss0 360.7^b	Fe⁺ Ds1 → Ds0 373.3^b	Co⁺ Fs0 → Fs0 394.0^b	Ni⁺ Ds0 → Fs0 419.0^d	Cu⁺ Ds0 → Ds0 468.0^e	MAD
Errors	LACV3P^**	4.7	6.2	7.4	10.1	7.4	8.9	10.1	6.7	7.2	7.6
	LACV3P^++**	4.7	6.1	7	9.8	7	8.4	10.5	7.2	8.3	7.7
	QZVP(−g)	6	6.4	12.3	10.6	6.3	7	14.8	12.4	11	9.6

Reference ⁴¹.

Reference ⁴².

Reference ⁴³.

Reference ⁴⁴.

Reference ⁴⁵.