Table 12.

Bond dissociation energies at 0 K (D₀) and electronic bond dissociation energies (ZPE exclusive) (D_e) for M–O⁺ (kcal∕mol) from experiment and the errors (theory-experiment) obtained by other authors and obtained with B3LYP for our different basis sets. CuO⁺ is not reported since no experimental data are available for this complex. (D) is the Dolg∕cc-pVTZ basis set. Experimental values for D₀ taken from Refs. ⁹⁰, ⁹¹, ⁹².

			ScO+	TiO+	VO+	CrO+	MnO+	FeO+	CoO+	NiO+	CuO+	MAD
	D0	D0 Expt.	164.0a	158.7a	134.0a	85.8b	68.0b	81.4b	75.9b	64.1b	31.1c
	De	De Expt.	165.5	160.2	135.5	86.9	69.0	82.5	76.9	65.0	31.8
Errors	D0	MRSDCI (D)d	−12.6	−13.2	1.0	−15.0	−23.1	−11.4	−0.6	−8.4	−13.5	11.0
	De	MRMP (D)d	−20.9	−14.1	−1.3	−13.3	−13.2	6.3	7.3	−0.6	5.1	9.1
		LACV3P**	−10.4	−13.1	−11.3	−22.7	−12.4	−10.6	−13.9	−15.5	−0.9	12.3
		LACV3P++**	−12.0	−14.8	−12.7	−23.9	−13.6	−11.3	−15.3	−17.0	−2.7	13.7
		QZVP(−g)	−4.4	−4.7	−5.4	−13.6	−4.2	−0.7	−10.0	−11.1	0.1	6.0

^aReference ⁹⁰.

^bReference ⁹¹.

^cReference ⁹².

^dReference ⁹³.