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Corrected free energy barrier height via NBB/FEP using different numbers of data points per window. Convergence plots are shown for (a) intra-molecular proton transfer in malondiadehyde in solution (b) p-nitrophenyl phosphate (pNPP2−) dissociation in solution. NBB/FEP at end points (i.e., reactant and transition state windows) only requires adequate overlaps between s0-s1 and sn−1-sn windows, thus the results are less dependent on the number of data points.
