Table 8.

Bond dissociation energies at 0 K (D₀) and electronic bond dissociation energies (ZPE exclusive) (D_e) for the cation-metal hydrides (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 Refs. ⁶⁷, ⁶⁸, ⁶⁹, ⁷⁰, ⁷¹, ⁷², ⁷³ and quoted in Ref. 57. W is the Wachters basis set.

			ScH+	TiH+	VH+	CrH+	MnH+	FeH+	CoH+	NiH+	CuH+	MAD
	D0	Expt.	56.3a	53.3b	47.3c	31.6d	47.5e	48.9f	45.7g	38.6h	21.2a
	De	Expt.	58.8	55.8	49.8	33.9	49.8	51.3	48.2	41.1	23.2
Errors	D0	GVBh	−1.1	0.7	−3.7	−7.3	−7.9	−1.9	−2.1	−2.9	−0.3	3.1
	De	MCPF (W)i	−5.8	−5.3	−4.7	−3.8	−9.7	−3.7	−8.5	−5.6	⋯	5.9
		CCSD(T) (W)j	−2.5	−2.4	−0.4	−3.4	−6.6	0.4	−4.8	−1.8	−4.3	2.9
	De	LACV3P**	2.7	2.4	4.8	2.5	−1.1	6.6	−0.6	6.8	4.1	3.5
		LACV3P++**	3.0	2.5	5.0	2.6	−1.1	6.9	−1.0	6.4	3.8	3.6
		QZVP(−g)	4.9	6.0	3.1	3.9	1.8	9.8	−2.9	4.1	4.5	4.5

^aReference ⁶⁷.

^bReference ⁶⁸.

^cReference ⁶⁹.

^dReference ⁷⁰.

^eReference ⁷¹.

^fReference ⁷².

^gReference ⁷³.

^hReference ⁷⁴.

ⁱReference ⁵.

^jReference ⁷⁵.