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. 2020 May 8;6(5):795–814. doi: 10.1021/acscentsci.0c00312

Figure 4.

Figure 4

QM/MM reaction profile for the dioxygen activation step by AlkBH2–dsDNA. Relative energies are in kcal/mol at UB3LYP/def2-TZVP (BS2) (in red) and BS2 with ZPE (in black).