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Optimized geometries of the lowest-energy η2-bound states computed with DFT/SCRF when the [4Fe–4S] cluster is 1e– reduced. For comparison, the lowest-energy valence isomers having Fe1 net spin-α and net spin-β are considered. (A) The ROHP–EH(η2-ring) ααββ state; (B) the ROHP–EH(η2-ring) βααβ state; (C) the ROHP–EH(η2-trans) ααββ state; (D) the ROHP–EH(η2-trans) βααβ state.
