QM/MM activation energy barriers [in kcal/mol] for oxidation at C10 of R-warfarin.
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Calculated at the B3LYP-D:6-311++G(d,p)//B3LYP-D:6-31G/CHARMM27 level. Calculated for the quartet spin state of Cpd I.
创建时间：
2015-12-02
