Table 7.

Energy decomposition analyses for [XAuX]⁻ → X⁻ + Au+ X⁻ with the water model. The results are based on the TPSSh/aug-cc-pVTZ calculations. All energies are given in eV.

Complex	Steric Interaction	Orbital Interaction	Total	Orb./Total
Au(CN)2−	3.41	−9.37	−5.97	1.571
Au(S2O3)23−	2.68	−7.84	−5.16	1.520
Au[SC(NH2)2]2+	3.17	−7.43	−4.26	1.744
Au(SCN)2−	2.84	−6.90	−4.05	1.701
AuCl2−	2.35	−6.22	−3.87	1.606