Fig. 4.

Definition of correct, semi-correct, and incorrect predictions of regioselectivity. RegioSQM correlates proton affinity with EAS reactivity. The green and red dots indicate the atoms with proton affinities within 1 and 3 kcal/mol of the highest value, respectively. The black dots indicate the experimentally observed sites for EAS. All experimentally observed sites must be predicted by green dots to be counted as correct