. Author manuscript; available in PMC: 2018 Mar 29.

Published in final edited form as: J Am Chem Soc. 2017 Mar 14;139(12):4462–4476. doi: 10.1021/jacs.6b13225

Table 2.

Mulliken Atomic Spin Density Distribution for Computational 1-Hole Cu₄S Models with Different Cu_I–Cu_IV Edge Ligation, Given in Figure 8 ^a

edge ligand	Cu_I	Cu_II	Cu_III	Cu_IV	S²⁻	O
OH⁻ bridge	0.26	0.12	0.07	0.12	0.26	0.08
OH₂	0.08	0.26	0.13	0.12	0.24	0.00
Cu_IV–OH	0.07	0.15	0.03	0.32	0.21	0.10

B3LYP, tzvp on Cu₄SON₇, NH₃⁺, and CO₂⁻, sv on remainder, PCM = 10.