Table 18.

Best CCSD(T) estimate for the bond dissociation energies D₀ (kcal∕mol) calculated for different basis sets and by extrapolation to CBS. The corresponding B3LYP and B3LYP-LOC results are also given.

	D0 Expt.	Experimental error	Best estimate CCSD(T)	B3LYP (QZVP(−g))	B3LYP-LOC (QZVP(−g))
ScCH3	30.7	7.0	51.5	51.1	46.9
$\mathrm{Sc}\mathrm{C}\mathrm{H}_3{}^{+}$	57.7	3.0	55.5	60.0	55.0
$\mathrm{Mn}\mathrm{C}\mathrm{H}_3{}^{+}$	50.0	2.3	47.5	49.7	44.4
$\mathrm{Fe}\mathrm{C}\mathrm{H}_3{}^{+}$	56.0	3.0	55.6	61.9	55.6
CoO	90.9	1.4	88.8	91.9	90.1