Since we don't assume that the energies obtained at the r 2 SCAN-3c(CPCM)//GFN1-xTB(ALPB) level are accurate enough to separate regioisomers which are close in energy, we consider all reaction sites that are within an empirically chosen threshold of 1 kcal/mol of the lowest energy reaction site as potential reaction sites. When more than one reaction site is within this threshold, we label the prediction as "semi-correct". Depending on the use case, the user might want to proceed with optimizing the structures of the relevant complexes at a higher level of theory or perform a transition state search to calculate the activation energy.