The reaction barrier was defined as the difference between the transition state structure energy and the maximum value of a sigmoid function fitted through the reaction profile. The reaction energy, with uncertainty was calculated based on the energy difference between the average energy of the product and educt ensembles, respectively (See SI 2.1 for uncertainties calculation details). As DFT sampling on a similar scale as GFN2-xTB was not achievable, the ensembles were too small to obtain the reaction energy by averaging over them. Thus, to evaluate the reaction energy from the DFT simulation, we fitted sigmoids between the educts and product. By subtracting the highest sigmoid value from the lowest we were able to calculate a reaction energy and compared it to that obtained from GFN2-xTB using the same approach. More details can be found in the SI (Section 2). As further confirmation of the accuracy of the transition state labelling, we confirmed that the structures in the ensemble resemble that of a transition state optimized using eigenvector following in a static approach.