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AM1/MM free energy surfaces, computed as 2D PMFs, with spline corrections at: A) B3LYP/MM; B) M06-2X/MM; C) mPW1PW91/MM; and D) MP2/MM level of theory for the pyruvate to lactate transformation catalysed by LDH with open loop conformation. Values of isoenergetical contour lines are reported in kcal·mol−1, and distances in Å. Black stars indicate the position of TSs localized on the PESs at the corresponding levels of theory.
