We performed additional single-point energy calculations using two DFT functionals (rVV10 and r²SCAN) and two hybrid functionals (HSE06 and PBE0) on the PBE-optimized geometries of the reactants, products, and transition states. The hybrid functionals provide insight into the effect of exact exchange on computed reaction energies and activation barriers, while the DFT functionals are evaluated for their ability to approximate hybridlevel barriers at lower computational cost. The computed energies for the two degradation reaction mechanisms (Ce-Oe and Cc-Oe) are compared in Tables and. To analyze the effect of charge transfer (from the Li (001) surface to the adsorbed molecules) on the stability of electrolyte molecules, we tested two charge analysis schemes (i.e., Lowdin and Bader charge schemes). The partial charges on each atom of the electrolyte molecules and Li slab are computed using both charge partitioning schemes for the reactant and product states. The amount of charge transfer is then calculated as the difference between the total charge of the non-Li atoms in the product and reactant states and summarized in Tables and. Lowdin charge scheme consistently underpredicts the amount of charge transferred to the electrolyte molecule as compared to the Bader charge scheme.