Table 4.

Bond lengths (Å) of Zinc-containing small molecules. Shown are the CCSD(T) results from reference ⁴⁰, and the signed errors of each method with respect to the CCSD(T) reference. The Zn−X bond lengths in ZnF₂ and ZnCl₂ are identical by symmetry. All calculations use a B2 basis for Zn and MG3S basis for O, F, S, and Cl. Molecules with an even number of electrons are computed with singlet multiplicity; doublet multiplicity otherwise.

Functional	Model	ZnF	ZnF2	ZnCl	ZnCl2	ZnO	ZnS	Zn2	μSE	μUE
CCSD(T)	Std.	1.775	1.723	2.151	2.078	1.711	2.066	4.104	—	—
SVWN5	Std.	−0.011	−0.016	−0.031	−0.031	−0.039	−0.043	−1.254	−0.204	0.204
SVWN5	VE	−0.010	−0.015	−0.033	−0.030	−0.038	−0.042	−1.268	−0.205	0.205
PBEPBE	Std.	0.031	0.021	0.017	0.011	−0.005	−0.004	−0.912	−0.120	0.143
PBEPBE	VE	0.033	0.021	0.017	0.010	−0.005	−0.004	−0.938	−0.124	0.147
HCTH147	Std.	0.036	0.023	0.037	0.017	−0.004	−0.001	−0.321	−0.030	0.063
HCTH147	VE	0.033	0.021	0.027	0.014	−0.006	−0.000	−0.402	−0.045	0.072
τ-HCTH	Std.	0.028	0.016	0.031	0.012	−0.011	−0.011	−0.795	−0.104	0.129
τ-HCTH	VE	0.017	0.009	0.017	0.006	−0.016	−0.010	−0.832	−0.116	0.130
M06L	Std.	0.022	0.012	0.008	−0.002	−0.007	−0.023	−0.868	−0.122	0.135
M06L	VE	0.026	0.016	0.007	−0.002	−0.012	−0.027	−0.854	−0.121	0.135