Table 5.

Bond dissociation energies (kcal∕mol) of zinc-containing small molecules. Shown are the CCSD(T) results from reference ⁴¹, and the signed errors of each method with respect to the CCSD(T) reference. The ZnF₂ and ZnCl₂ correspond to the reaction ZnX₂→ZnX+X. Isolated atoms are computed using their ground state electronic configuration.

Functional	Model	ZnF	ZnF2	ZnCl	ZnCl2	ZnO	ZnS	Zn2	μSE	μUE
CCSD(T)	Std.	63.90	116.77	45.88	99.11	29.14	27.87	0.43	—	—
SVWN5	Std.	26.33	25.97	17.55	17.88	36.52	26.03	4.68	22.14	22.14
SVWN5	VE	26.82	26.46	16.85	17.42	39.45	26.97	4.82	22.68	22.68
PBEPBE	Std.	10.63	5.31	6.99	2.59	16.72	11.09	1.28	7.80	7.80
PBEPBE	VE	15.68	12.59	8.26	6.31	25.80	16.99	1.30	12.42	12.42
HCTH147	Std.	5.69	5.82	0.29	0.14	8.99	3.01	0.04	3.43	3.43
HCTH147	VE	15.07	11.23	5.61	2.53	23.38	12.48	−0.04	10.04	10.05
τ-HCTH	Std.	9.91	8.13	4.99	1.77	10.58	7.07	1.09	6.22	6.22
τ-HCTH	VE	19.59	15.97	8.75	5.41	28.42	15.90	1.08	13.59	13.59
M06L	Std.	3.64	4.03	6.46	8.40	4.37	8.77	1.37	5.29	5.29
M06L	VE	24.45	23.74	13.15	14.23	33.95	22.89	1.27	19.10	19.10