Table A1. Intrinsic Free Energies of Hydration of 1-Butylammonium Obtained at Different Temperatures Calculated using BAR and MBAR Methods^a.

	275 K	298 K	323 K	348 K	373 K
BAR	–61.22 ± 0.10	–60.49 ± 0.09	–59.53 ± 0.09	–58.99 ± 0.08	–58.28 ± 0.08
MBARb	–61.23 ± 0.05	–60.50 ± 0.05	–59.53 ± 0.06	–58.98 ± 0.05	–58.25 ± 0.06

^aThe lambda interval is 0.10, and the corresponding lambda schedule is listed in Table A2.

^bTo increase the computational efficiency of MBAR calculations, the lambda schedule was divided into four parts: {(0.0, 0.0), (0.0, 0.1), (0.0, 0.2), (0.0, 0.3), (0.0, 0.4), (0.0, 0.5)}, {(0.0, 0.5), {(0.0, 0.6), (0.0, 0.7), (0.0, 0.8), (0.0, 0.9), (0.0, 1.0)}, {(0.0, 1.0), (0.1, 1.0), (0.2, 1.0), (0.3, 1.0), (0.4, 1.0), (0.5, 1.0)} and {(0.5, 1.0), (0.6, 1.0), (0.7, 1.0), (0.8, 1.0), (0.9, 1.0), (1.0, 1.0)}. For each of these four parts, one independent MBAR calculation was performed to obtain the free energy difference between two neighboring windows.