Line Plot from Scientific Research

Reaction enthalpies for the oxidation of methanol to methylene glycol as computed at the UM06-L/def2-TZVP level following the cycle reported in Scheme 1 on the quintet spin energy surface for TauD (purple), Fe-BEA (orange), and Fe-MIL (green). For P450, the doublet (black), quartet (blue), and sextet (light blue) spin energy surfaces are reported. Enthalpies of the separated reactants in their ground state are taken as zero of the enthalpies (data in Tables S12–S24; see also Figures S4 and S5).

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