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Unrestricted B3LYP/MM potential energy profile for hydroxylation of 3-methyl-orcinaldehyde showing the spin density in the transition state region. The points for the triplet (light blue) are shown for the two spin crossing regions. The reaction coordinate is the mass-weighted (Op-Oδ) – (Oδ-C3) distance difference described in the Methods. The product structure shows a shared proton between the substrate and cofactor.
