All calculations were performed using the B3LYP functional including D3 Grimme's dispersion correction for improved non-covalent interactions. Geometry optimizations were carried out using the N07D basis set, including the environment effect within the IEF-PCM im-plicit solvation model. Thermal corrections are computed from the geometries and frequencies obtained at this level of theory. Final energies are refined by increasing the basis set size (N07Tdiff), computing the electronic gas phase and solvation-free energy contributions in Eq. ( ) independently. Moreover, the basis set superposition error was corrected using the counterpoise correction in the calculation of the total gas-phase energies. For the standard state correction in Eq. ( ), we used the value of the experimental density of CCl 4 .