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Summary of TS localized in the open active site at different level of QM theory during QM/MM calculations. On left panel the semiempirical (AM1 – yellow, PM3 – orange, PDDG/PM3 – purple, RM1 – brown) methods and on right DFT and ab initio methods (B3LYP – yellow, M06-2X – orange, mPW1PW91 – purple, MP2 – brown). See the text for definition of the two reaction coordinates.
