Table 5.

Bond dissociation energies at 0 K (D₀) and electronic bond dissociation energies (ZPE exclusive) (D_e) for the hydride complexes (kcal∕mol) from experiment and the errors (theory-experiment) obtained by other authors and obtained with B3LYP for our different basis sets. Experimental values for D₀ taken from Ref. 46, 47, 48, 49, 50, 51. W, is a modified spdf Wachters basis set.

			ScH	TiH	VH	CrH	MnH	FeH	CoH	NiH	CuH	MAD
	D0	Expt.	47.5a	48.0b	49.1c	44.5d	29.3d	36.6d	45.8e	58.7f	60.8f
	De	Expt.	49.9	50.2	51.3	46.7	31.3	39	48.2	61.2	63.3
Errors	De	MCPF (W)g	2.5	−2.7	2.4	2.4	7.2	−0.5	−3.4	0.8	−2.6	2.7
		LACV3P**	5.5	4.8	12.1	7.2	3.2	11.9	6.3	6.7	−0.1	6.4
		LACV3P++**	5.8	5	12.7	6.3	3.5	12.8	8.5	4.5	−1.8	6.8
		QZVP(−g)	8.2	9.3	16.8	8.2	8.1	17.7	14.7	4.5	−0.5	9.8

^aReference ⁴⁶.

^bReference ⁴⁷.

^cReference ⁴⁸.

^dReference ⁴⁹.

^eReference ⁵⁰.

^fReference ⁵¹.

^gReference ⁵².