Figure 2.

Relative energies (in kcal/mol, with ^ISFe^III–O_F as the reference state) of reactant, TS and I1 and Mülliken spin populations of key atoms (Fe, the first O denotes the oxo, the second O denotes the O of OH^– bound to the iron, and C denotes the carbon of methyl group of 1-meA) for the hydrogen abstraction step for OH^– pathway in quintet (^ISFe^III–O_F and ^HSFe^III–O_AF) and triplet states (^LSFe^III–O_F and ^ISFe^III–O_AF).