Table 1.
All values are in kJ mol-1.
*ΔGLo/Ld was obtained from TI simulations.
†ΔHLo/Ld was estimated from the system’s potential energy, and -TΔSLo/Ld = ΔGLo/Ld - ΔHLo/Ld. Standard errors are given (see SI Appendix). Note, the decomposition of the free energy into enthalpy and entropy, and thus the absolute values of ΔHLo/Ld and ΔSLo/Ld, should be interpreted at a qualitative level (see SI Appendix).