Overall, the MAD values indicate that for the explored chemical reactions, the deviations of ∆H 0 and ∆G 0 are within 2.5 kcal/mol whereas for the reduction potentials the deviations are within 0.09 V. These results show that the level of theory would be adequate for the study of the reactive processes targeted. As a comment, we find interesting to note that the dissociation of H 2 O 2 in gas phase forming •OH and •OOH and •H leads to ∆G 0 values of 40.83 kcal/mol and 79.70 kcal/mol respectively.