Theoretical studies on metal thioarsenites and thioantimonides: synergistic interactions between transition metals and heavy metalloids

Table 2 Estimated hydration enthalpies (in H) of M(OH₂)₂⁺

Cation	R(M-O)+1.49/Å	Born term with RH radii	a₀ from GAUSSIAN volume	SCRF monopole term	IPCM	exp. ΔH - ΔE_M(H2O)2
Cu⁺	3.38	-0.079	3.48	-0.076	-0.1006	-0.092
Ag⁺	3.75	-0.071	3.42	-0.078	-0.0989	-0.093
Au⁺	3.68	-0.074	3.47	-0.077	-0.1112	-0.042^a
Zn⁺²	3.36	-0.316	3.29	-0.323	-0.535	-0.486
Cd⁺²	3.62	-0.294	2.89	-0.368	-0.485^b	-0.466
Hg⁺²	3.60	-0.296	3.07	-0.346		-0.452

^aBased on estimated experimental hydration enthalpy (see ref. 23). ^bIPCM calculation did not converge.

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