Table 9.

Bond dissociation energies at 0 K (D₀) and electronic bond dissociation energies (ZPE exclusive) (D_e) for $\mathrm{M}–\mathrm{C}\mathrm{H}_3{}^{+}$ (kcal∕mol) from experiment and the errors (theory-experiment) obtained by other authors and obtained with B3LYP for different basis sets. Experimental values for D₀ taken from Refs. ¹⁹, ⁵⁴, ⁵⁵, ⁷⁶, ⁷⁷, ⁷⁸, ⁷⁹, ⁸⁰. L2, W are the LAN2DZ and Wachters basis sets, respectively.

			$\mathrm{Sc}\mathrm{C}\mathrm{H}_3{}^{+}$	$\mathrm{Ti}\mathrm{C}\mathrm{H}_3{}^{+}$	$\mathrm{V}\mathrm{C}\mathrm{H}_3{}^{+}$	$\mathrm{Cr}\mathrm{C}\mathrm{H}_3{}^{+}$	$\mathrm{Mn}\mathrm{C}\mathrm{H}_3{}^{+}$	$\mathrm{Fe}\mathrm{C}\mathrm{H}_3{}^{+}$	$\mathrm{Co}\mathrm{C}\mathrm{H}_3{}^{+}$	$\mathrm{Ni}\mathrm{C}\mathrm{H}_3{}^{+}$	$\mathrm{Cu}\mathrm{C}\mathrm{H}_3{}^{+}$	MAD
	D0	Expt.	57.7a	52.3b	48.6c	29.0d	50.0e	56.0f	47.5g	43.8g	28.5h
	De	Expt.	60	56.8	52.8	31.5	53.1	59.4	50.8	46.9	30.9
Errors	De	QCISD(T) (L2)j	−3.6	−0.8	−7.5	−6.8	−9.1	−7.6	−2.7	−12.7	−16.6	7.5
		MCPF (L2)j	−8.5	−6	−10	−4.6	−12.2	−8.5	−5.2	−10	−5.5	−7.8
		MCPF (W)k	−9.4	−10.9	−13.3	−9	−12.9	−9.5	−8.5	−12.2	⋯	10.7
		CCSD(T) (W)k	−7.4	⋯	−10.4	−5.3	−11.4	−7.6	−5.6	−6.8	⋯	7.8
	De	LACV3P**	1.3	2.5	−1.5	4.9	−2.6	3.8	4.3	4.2	7.4	3.6
		LACV3P++**	0.7	2	−1.9	4.3	−3	3.6	3.2	3.3	6.6	3.2
		QZVP(−g)	2.3	5.4	−3.9	5.6	−0.3	5.9	1.5	1.1	6.8	3.6

^aReference ⁷⁶.

^bReference ⁷⁷.

^cReference ⁷⁸.

^dReference ⁵⁴.

^eReference ⁴⁹.

^fReference ⁷⁹.

^gReference ⁸⁰.

^hReference ⁵⁵.

ⁱReference ³.

^jReference ⁵⁸.

^kReference ⁵.