The catalytic effects were studied using the empirical valence bond (EVB) method. The corresponding activation free energies were calculated by the free energy perturbation/umbrella sampling (FEP/US). The EVB and FEP/US approaches, previously detailed and utilized in numerous prior studies, are concisely reviewed in the Supporting Information and, partially, below. Additionally, for a thorough examination of the binding energy calculations, and a qualitative evaluation of the catalytic effect, we also employed the PDLD/S-LRA-2000 method, which is succinctly described in the following sections.