By analysing the reaction energy profiles, we were able to quantify the reaction energy, as well as the reaction barrier, including uncertainty values. The computed reaction barrier amounted to 13 ± 9 kJ mol - 1 , which is within 10 kJ mol -1 of that obtained with a static quantum chemical (DFT) approach (23 kJ mol - 1 ). For the reaction energy differences are more pronounced with -212 ± 25 kJ mol -1 obtained with QM/MM MD vs. -255 kJ mol -1 . However, these differences are due to the different conditions modelled: