Table 7.

CCSD(T)/6–31G** ΔH_f values with and without 2^nd order DKH relativistic correction for non-alkyl Zn complexes.

Entry	ΔHf (exp)	CCSD(T)/6–31G**		CCSD(T)/6–31G** w/DKH
		ΔHf	Errora	ΔHf	Errora
2ZnCl	6.5	12.6	−6.1	13.9	−7.4
1ZnCl2	−63.5	−53.7	−9.8	−52.7	−10.8
ZnO	52.8	56.0s	−3.2	60.6t	−7.8
1ZnF2	−118.9	−121.8	2.9	−120.9	2.0
ZnS	48.7	70.9s	−22.2	71.4s	−22.7
2ZnH	62.9	63.8	−0.9	64.3	−1.4
Average Error		---	6.6	---	8.0
RMSD		---	8.0	---	7.8

^aerror calculated as ΔH_f (exp) − ΔH_f (calc)

^sSinglet

^tTriplet