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Key geometric features of 1-NCCH3, 1-OOCCF3, 1-N3, and 1′-SR optimized at the B3LYP/LACVP level (bond lengths in angstroms) in the triplet (quintet) states, along with the amounts of charge shifted from ligand to the (TMC)FeO moiety (ΔqCT) and the quintet–triplet energy gap (ΔEQ-T, in kcal/mol).
