Advancements in ab initio quantum chemistry methods have significantly expanded the ability of chemists to perform complex reaction simulations, leading to considerable progress in various fields such as material design and discovery, 1, 2 photovoltaic materials, and the elucidation of catalytic mechanisms with enhanced insight into chemical reactions. These sophisticated computational techniques enable the calculation of activation energies, a crucial parameter for the quantitative understanding of challenging chemical problems and an essential kinetic factor in reaction simulations.