Solvation energies of the proton in ammonia explicitly versus temperature.

We provide in this work, the absolute solvation enthalpies and the absolute solvation free energies of the proton in ammonia explicitly versus temperature. As a result, the absolute solvation free energy of the proton remains quite constant for temperatures below 200 K. Above this temperature, it increases as a linear function of the temperature: ΔGam (H+ ,T)=-1265.832+0.210 T. This indicates that a temperature change of 100 K would induce a solvation free energy change of 21 kJ mol-1 . Thus, ignoring this free energy change would lead to a bad description of hydrogen bonds and an unacceptable error higher than 3.7 pKa units. However, the absolute solvation enthalpy of the proton in ammonia is not significantly affected by a temperature change and, the room temperature value is -1217 kJ mol-1 . The change of the solvation enthalpy is only within 3 kJ mol-1 for a temperature change up to 200 K.