Table 6.

Bond dissociation energies at 0 K (D₀) and electronic bond dissociation energies (ZPE exclusive) (D_e) for the methyl 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 Refs. ⁴⁹, ⁵³, ⁵⁴, ⁵⁵ and quoted in Ref. 57. L2 is the LAN2DZ basis set.

			ScCH3	TiCH3	VCH3	CrCH3	MnCH3	FeCH3	CoCH3	NiCH3	CuCH3	MAD
	D0	Expt.	30.7a	44.7a	35.7a	36.8b	11.4c	35.6e	44.6e	53.6d	56.6d
	De	Expt.	32.8	47.7	38.2	39.2	13.8	39.2	47.7	56.7	59.8
Errors	De	MCPF (L2)e	14.6	−7.9	5.7	−3.0	14.2	−7.5	−11.4	−8.2	−11.4	9.3
	De	LACV3P**	19.5	4.0	16.3	5.7	12.9	5.4	1.2	1.4	−5.8	8.0
		LACV3P++**	19.0	3.7	16.1	4.1	12.7	5.8	2.1	−2.0	−8.6	8.2
		QZVP(−g)	20.4	6.8	19.6	5.6	15.4	9.7	5.4	−2.6	−8.2	10.4

^aReference ⁵⁰.

^bReference ⁵⁹.

^cReference ⁴⁹.

^dReference ⁵⁵.

^eReference ⁵⁶.