Finally, for the compounds 05 and 08, it was observed that some protonation sites were different from those experimentally found. In 05, the C4 and C5 carbon atoms would be protonated according to MOLPROJ but, however, it was experimentally observed that protonation occurred at C4 and C6. We attribute this to the fact that the MOLPROJ analysis is based only on electronic effects and the fact that there is a mixture of solvent, which makes computational analysis difficult. Also because the studies used as reference are relatively old and the parameterization of implicit solvation calculations containing solvent mixtures is extremely difficult. We mean that, based on the analysis of MOs, the software helps to determine which AOs are relevant for the reaction center of a given compound.