All of the calculations were performed with the UB3LYP 30 -D4 31 /6-31G* 32, 33 level because B3LYP/6-31G* was shown to be a suitable and affordable method for reaction description as it provides similar results to the higher-level QC calculations. D4 dispersion corrections were included in the calculations as their effect is non-negligible, particularly for a large system, according to the static calculations, see Table in Supporting Information (SI). In our AL procedure, we used the ANI-type model as a surrogate for UB3LYP-D4/6-31G*. Predictions of ANI models in a fraction of trajectories exceeded thresholds defined by our uncertainty quantification 27 procedure; these uncertain trajectories were removed so that only confident results were analyzed.