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A) π* FMO of S = 1 (TMC)FeIV=O. B) Spin restricted S = 1 compared to S = 2 C4v d-manifold. C) (left) Spin unrestricted comparison of S = 1 (red) and S = 2 (green) electronic structures of the (TMC-NCMe)FeIV=O complex. (right) Key σ* and π* FMOs for S = 2 FeIV=O. Adapted from Refs. 36 and 37.
