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Potential energy landscape for the hydroxylation of N1-methyladenine as calculated with QM/MM. Energies are obtained at UB3LYP/B2//UB3LYP/B1-Amber, whereas in parenthesis are given UB3LYP*/B2//UB3LYP/B1-Amber results. All energies contain zero-point corrections and are given in kcal mol−1.
