Using the previously described workflow, we were able to predict the experimentally observed reaction site with 78% accuracy over the whole dataset when using no energy threshold, meaning that only the reaction site corresponding to the lowest energy complex is predicted to be the reaction center. In Figure , the predictions, correct (green) or wrong (red), are shown as a stacked bar chart for molecules with different numbers of potential reaction sites. The expected number of correct predictions and the 95% confidence interval of a model that guesses one of the potential reaction sites at random is shown as a black cross. For molecules with only two potential reaction sites, the null model is expected to correctly predict the reaction site for 30 out of 60 molecules. Our QM-based workflow can predict the correct reaction site for 54 out of 60 molecules with two potential reaction sites which corresponds to 90% correct predictions and lies outside of the confidence interval of the null model. Similarly, for molecules with three and four potential reaction sites, the QM workflow predicts 73% and 67% of the reaction sites correctly, when we would expect the null model to guess the correct reaction site with an accuracy of 33% and 25%. Notably, the QM workflow predicts the correct reaction site for only four out of seven molecules with five potential reaction sites, which corresponds to 57% accuracy. The three molecules with five potential reaction sites and wrong predictions are shown in Figure with the experimentally observed reaction site in green and the predicted reaction site marked by a blue circle. For molecule 1, we can see in the original paper from Yeung et al. that the reaction proceeding the C-H activation is an intramolecular cyclization between the C-atom marked in green and the C-atom marked by a blue circle. This reaction was originally not labelled as a cyclization reaction, which is why we did not remove it from the dataset. Nevertheless, upon inspection, our QM workflow correctly predicts the reaction site(s) of the intramolecular cyclization as it predicts one of the two reaction sites for the C-H activation.