In order to test the developed algorithm, a representative literature data selection of Pdcatalyzed C-H activation reactions, consisting of reactant, reagents, and product structures as well as reaction conditions, was taken and analysed. Thus, twelve substrates shown in Table were submitted to the algorithm, assuming that both mechanisms are possible. Using the relative energies of the intermediates obtained, the theoretically expected regioselectivity of the selected reactions was devised and then compared against the previously reported experimental data.