Table 11.

Bond dissociation energies at 0 K (D₀) and electronic bond dissociation energies (ZPE exclusive) (D_e) for M–OH⁺ (kcal∕mol) from experiment and the errors (theory-experiment) obtained by other authors and obtained with B3LYP for our different basis sets. CuOH⁺ is not reported since no experimental data are available for this complex. Experimental values for D₀ taken from Refs. ⁵⁷, ⁵⁹, ⁸⁸.

			ScOH+	TiOH+	VOH+	CrOH+	MnOH+	FeOH+	CoOH+	NiOH+	MAD
	D0	Expt.	119.2a	111.2a	103.8a	73.0b	79.0c	87.5c	71.7c	56.3c
	De	Expt.	121.0	113.3	105.5	75.1	80.9	89.5	73.8	58.3
Errors	D0	CCSD(T) (AANO)d	−1.7	−2.3	−8.2	⋯	⋯	⋯	−6.6	−5.6	4.9
	De	LACV3P**	3.2	1.7	−5.4	−9.0	−6.4	−3.3	−3.2	4.5	5.5
		LACV3P++**	−0.7	−2.3	−8.9	−11.8	−9.0	−5.7	−6.3	1.3	6.1
		QZVP(−g)	2.0	1.8	−7.3	−6.3	−1.7	1.6	−3.8	3.8	4.3

^aReference ⁸⁸.

^bReference ⁵⁹.

^cReference ⁵⁷.

^dReference ⁸⁹.