Table 2. Sequential Bond Dissociation Energies, Excluding Zero-Point Corrections, for Several Cu(II) Compounds.

	Sequential Bond Dissociation Energy Data (kcal/mol)
molecule	B3LYPa	B97-1a	BH&HLYPa	CCSD(T)a,b	CCSD(T)-DKb,c	T1d
[Cu(CO)1]2+	93.8	92.3	80.1	82.8	85.4	0.0305
[Cu(CO)2]2+	68.0	67.3	64.3	66.6	68.9	0.0256
[Cu(NH3)1]2+	155.9	153.9	139.9	140.1	142.6	0.0459
[Cu(NH3)2]2+	103.6	103.2	105.1	105.2	108.1	0.0269
[Cu(H2O)1]2+	117.4	114.9	101.8	105.4	107.2	0.0216
[Cu(H2O)2]2+	86.4	84.9	86.7	89.4	91.4	0.0180
[Cu(PH3)1]2+	168.3	164.7	143.9	149.3	149.4	0.0303
[Cu(PH3)2]2+	79.1	79.5	84.6	77.9	83.1	0.0450
[Cu(SH2)1]2+	149.2	146.0	122.4	128.6	123.9	0.0229
[Cu(SH2)2]2+	76.9	76.8	71.7	70.2	74.7	0.0307

^aaug-cc-pVTZ.

^bCalculated at B3LYP/aug-cc-pVTZ geometries.

^caug-cc-pVTZ-DK.

^dT₁ diagnostic calculated at the CCSD(T)/aug-cc-pVTZ level with Molpro.