Our results are overall consistent with the AIMD study at the PBE-D3/DZVP level of theory from Ref. 66, showing a similar reaction mechanism but with slight differences in relative energies and distances at the TSs. For example, we computed an energy barrier for TS1 of 8.9 kcal mol -1 , while Liu et al. reported a value of only 1.8 kcal mol -1 . Moreover, the computed energy for Inter2 is much lower than that of Ref. 66. The discrepancies are likely due to differences in the levels of theory and the modification in the LG.