As the level of theory for the DFT calculations, we selected M06-2X/def2-SVP for optimizations and frequency calculations, i.e., thermal corrections. Single-point energy refinements were performed at M06-2X/def2-TZVPD level of theory. All DFT calculations were performed using Gaussian16. Water solvation effects were accounted for through the SMD implicit solvent model. Free energy corrections were calculated at 298.15 K and 1 mol/l. Quasi-harmonic corrections to entropy and enthalpy were applied using GoodVibes. Grimme's method for the entropy and the Head-Gordon enthalpy correction were applied, where the frequency cut-off was set to 100 cm -1 . CM5 charges were computed for key species. The structures of all reactants, products, and pre-reactive complexes were confirmed as having only positive eigenvalues in their Hessian matrix, while transition state structures were confirmed to have a single negative eigenvalue. Intrinsic Reaction Coordinate (IRC) analysis confirmed that the transition state correctly connects the reactant state to the corresponding product. Optimized structures were represented using CYLview 2.0. 41 and VMD .