Table 10.

Bond dissociation energies at 0 K (D₀) and electronic bond dissociation energies (ZPE exclusive) (D_e) for $\mathrm{M}–\mathrm{C}\mathrm{H}_2{}^{+}$ (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, ⁵¹, ⁸², ⁸³, ⁸⁴, ⁸⁵, ⁸⁶, ⁸⁷. W and W+f are Wachters basis sets and Wachters basis set augmented by f function, respectively.

			$\mathrm{Sc}\mathrm{C}\mathrm{H}_2{}^{+}$	$\mathrm{Ti}\mathrm{C}\mathrm{H}_2{}^{+}$	$\mathrm{V}\mathrm{C}\mathrm{H}_2{}^{+}$	$\mathrm{Cr}\mathrm{C}\mathrm{H}_2{}^{+}$	$\mathrm{Mn}\mathrm{C}\mathrm{H}_2{}^{+}$	$\mathrm{Fe}\mathrm{C}\mathrm{H}_2{}^{+}$	$\mathrm{Co}\mathrm{C}\mathrm{H}_2{}^{+}$	$\mathrm{Ni}\mathrm{C}\mathrm{H}_2{}^{+}$	$\mathrm{Cu}\mathrm{C}\mathrm{H}_2{}^{+}$	MAD
	D0	Expt.	97.6a	92.4b	78.7c	52.6d	69.4e	82.6f	74.7g	73.9h	62.6h
	De	Expt.	99.5	94.5	81.2	55.1	72.2	85.5	77.9	77.1	65.7
Errors	De	MCPF (W)i	−23.1	−18.3	−15.0	−15.2	−26.3	−24.9	−10.3	−11.1	−12.7	17.4
		CCSD(T) (W)i	−18.8	−14.5	−10.7	−8.7	−16.1	−14.6	−5.0	−8.4	−11.5	12.0
		MCPF (W)j	−26.5	−21.1	−18.0	−14.6	−25.8	−27.5	−20.7	−21.8	⋯	22.0
		CCSD(T) (W)j	−21.6	−18.2	−16.3	−13.3	−27.1	−25.4	−16.6	−17.8	⋯	19.5
		CCSD(T) (W+f)k	−4.1	−10.2	−0.8	−4.8	−13.3	−13.9	5.2	−7.3	−11.0	7.8
		RMR CCSD(T) (W+f)k	−6.0	−9.3	−0.7	−4.2	−11.5	−13.6	4.4	−8.3	−11.0	7.7
	De	LACF3P**	−13.1	−10.4	−5.4	1.2	−2.7	−1.1	1.7	−0.1	0.3	4.1
		LACV3P++**	−13.8	−11.1	−6.3	0.6	−3.3	−1.4	0.8	−1.0	−0.4	4.3
		QZVP(−g)	−10.9	−7.0	−7.5	2.9	0.4	1.8	−0.2	−1.9	−0.6	3.7

^aReference ⁸².

^bReference ⁸³.

^cReference ⁸⁴.

^dReference ⁸⁵.

^eReference ⁴⁹.

^fReference ⁸⁶.

^gReference ⁸⁷.

^hReference ⁵¹.

ⁱReference ⁸¹.

^jReference ⁵.

^kReference ²⁹.