As it can be seen, in some cases, and as previously discussed, the protonation site changes according to the chemical environment in which the compound is present. In our calculations, we used the water as implicit solvent and at the same temperature. Due to the scarcity of data in the literature for computational reproduction of the experimental solvation environment (i.e, H2SO4, HSO3F or CF3SO3H in aqueous solution), we chose to describe the system only in implicit water, considering that, experimentally, water would already be the more abundant species. As there could be more than one protonation site, we compared the experimental reaction sites with the values of the location coefficients Γ generated by MOLPROJ for the frontier orbitals related to the atoms corresponding to these sites, checking which ones had the highest Γ values (above 0.4) between the possible protonation sites. It was done for all compounds. We start from the premise that atoms with higher location coefficients, as returned by MOLPROJ, contribute better to the protonation sites and to the construction of the involved boundary molecular orbitals.