The 130 reactions reported by Kruszyk et al. were used to identify the best conditions for the SQM calculations. Subsequently this method was applied to the entire dataset, and all results are compiled in the SI. The most likely site for electrophilic substitution was predicted by finding the protonated regioisomer with the lowest standard free energy (Figure ) computed as the sum of the semiempirical heat of formation and the solvation free energy