The experimental regioselectivity data we use is collected from the literature and the tautomeric forms of the molecules in that data set are those displayed in the respective publications. A few exploratory calculations revealed that the tautomeric form of the molecule can have an impact on the predicted regioselectivity, so we decided to address this issue in a more systematic fashion. If we instead use the tautomer with the lowest GFN1-xTB/methanol energy the number of correct predictions is 483 (Table ), which is slightly lower than that obtained without considering tautomers. The most probable explanation is that GFN1-xTB/methanol is not sufficiently accurate to identify the most stable tautomer and/or that this property is more sensitive to the choice of solvent. We therefore investigated the effect of including all tautomers within a certain cutoff of the lowest energy form and the results are shown Fig. . The figure shows that a relatively large cutoff (>8 kcal/mol) is needed in order for the inclusion of tautomers to have a significant effect on the accuracy.