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. Author manuscript; available in PMC: 2010 Jun 15.

Published in final edited form as: Mol Phys. 2009 Jan 1;107(8-12):1251–1259. doi: 10.1080/00268970902953596

Table 3.

CCSD and CCSD(T) ΔH_f Values for Cu Complexes; TZVP

		TZVP		LANL2DZ-TZVP^a
Entry	ΔH_f (exp)	CCSD	CCSD(T)	CCSD	CCSD(T)
¹Cu₂	113.8	128.43	125.06	128.25	125.74
¹CuH	65.9	79.05	77.83	80.35	79.45
²CuO	76.5	91.17	87.74	93.92	91.16
¹CuOH	28.7	38.83	34.96	39.60	36.08
¹CuCl	19.3	31.88	30.79	34.33	33.45
²CuCl₂	-9	12.75	10.85	28.36	28.20
¹CuF	-3.2	13.17	11.41	13.62	12.02
²CuF₂	-66	-40.47	-43.56	-43.54	-42.79
²CuS	75.1	95.56	93.21	98.27	96.34
Average Unsigned Error		16.6	14.1	19.1	17.6
RMSD		4.7	4.8	7.4	8.2

^a

LANL2DZ on Cu; TZVP on nonmetal atoms