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QM/MM calculated geometry scans for substrate approach on the iron (IV)-oxo species of 2Cpd I as calculated for snapshots Sn250 (salmon) and Sn400 (blue). Each point represents a full geometry optimization with fixed FeO···HO distance between oxo and TEMPOH proton. In the rounded boxes, Mulliken spin densities (in atomic units) of the TEMPOH substrate (green) and the porphyrin ring (plum) are represented, as well as the Ooxo-HTEMPOH distance (Å) for selected structures (black).
