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Illustration of the different valence isomers considered in this study. Atom numbering applied to [4Fe–4S] cluster irons and sulfides are used throughout this report. The naming of each valence isomer corresponds to the alignment of the net spin on each Fe atom (1–4): (a) αββα, (b) ααββ, (c) βαβα, and (d) βααβ.
