. Author manuscript; available in PMC: 2016 Oct 1.

Published in final edited form as: Chem Sci. 2015 Jul 3;6(10):5670–5679. doi: 10.1039/c5sc02102b

Table 3.

Mulliken spin densities on Cu and S atoms in the α and β LUMOs of the broken symmetry singlet 2-hole Cu₄S(SH) and Cu₄S₂ models (B3LYP, TZVP on Cu, S, and ligating N atoms, and SV on all remaining atoms, PCM of 4.0).

		Mulliken Spin Density
		μ₂L	Cu_I	Cu_II	Cu_III	Cu_IV	μ₄S²⁻
2-hole SH⁻ S=0	α LUMO	0.16	0.37	0.06	0.06	0.04	0.20
2-hole SH⁻ S=0	β LUMO	0.17	0.03	0.17	0.09	0.16	0.30
2-hole S²⁻ S=0	α LUMO	0.33	0.22	0.06	0.04	0.07	0.23
2-hole S²⁻ S=0	β LUMO	0.37	0.05	0.06	0.05	0.14	0.27