Energy profile for the hydride and proton transfer processes for ONIOM calculations using CAM-B3LYP, M062X, ωB97XD functionals in the QM region with 6-31G, 6-31G(d,p), and 6–311+G(2d,2p) basis sets.

(G-Eaf: activation energy for the forward reaction in kcal/mol in terms of ONIOM Gibbs free energy, G-Ear: activation energy for the reverse reaction in kcal/mol in terms of ONIOM Gibbs free energy, E-Eaf: activation energy for the forward reaction in kcal/mol in terms of ONIOM absolute energy, G-Ear: activation energy for the reverse reaction in kcal/mol in terms of ONIOM absolute energy, ND: Not determined). The activation energy values with 6–311+G(2d,2p) basis set were obtained through single point energy calculations on the structures optimized with 6-31G(d,p) basis set with M062X.