. Author manuscript; available in PMC: 2010 Jul 14.

Published in final edited form as: J Phys Chem A. 2009 Sep 17;113(37):10081–10088. doi: 10.1021/jp904241v

Table 5.

Experimental⁴⁷ and calculated equilibrium Zn-X bond distances for selected Zn complexes.

Entry	Expt. (Zn-X)	TZVP		LANL2DZ-TZVP
Entry	Expt. (Zn-X)	CCSD	CCSD(T)	CCSD	CCSD(T)
¹Zn2	---	5.212	5.212	4.741	4.680
²ZnH	1.594	1.621	1.619	1.637	1.636
ZnO	---	1.748	1.882	1.891	1.752
¹ZnF₂	1.742	1.748	1.751	1.751	1.754
ZnS	---	2.280	2.091	2.120	2.116
²ZnCl	---	2.173	2.173	2.200	2.203
¹ZnCl₂	2.072	2.109	2.109	2.133	2.135
²ZnCH₃	---		2.041		2.059
¹Zn(CH₃)₂	1.930	---	---	1.986	---

All values are in Ångstroms.

Closest calculated values are in bold font.