C-H and C-C Distance Distributions. By examining the distributions of C-H and C-C distances around the reactants, TS and products geometries, we gained insights into the regions where the repulsive potential terms exerted the most significant influence on the total energy. This analysis allowed to tailor these terms within specific intervals relevant to correct C-H and C-C RPFs to approximate DFTB3's potential energy profiles on the reaction mechanism to DFT energies at the M06-2X/def2-TZVP level of theory.