The MLatom ecosystem was used in all the simulations. UB3LYP/6-31G* calculations are done via Gaussian 16 41 , the D4 dispersion correction via dftd4, and calculations with machine learning ANI models via TorchANI 43 interfaces to MLatom. Unrestricted B3LYP (UB3LYP) was chosen because some trajectories may potentially undergo the radical stepwise mechanism. We did not observe such cases though. The Ŝ 2 in the DFT calculations were all zero indicating that using UB3LYP did not lead to any spin contamination. ANI models were trained with the default MLatom settings whose settings are default ones in MLatom. The models are trained on 90% of the labeled data set and validated on the remainder.