The reaction site of molecule 2 from Dong et al. cannot be predicted correctly as the experimentally observed reaction site is 1.7 kcal/mol higher in energy than the predicted site at the r 2 SCAN-3c level. This would correspond to a ten times higher rate-constant of the reaction leading to the other regioisomer at the reaction temperature of 90 • C. Experimentally, it is observed that the regioselective C-H activation happens on the more electron rich aromatic ring with the methoxy substituent as opposed to the one with the alkoxycarbonyl group. The wrong prediction here might indicate that the Bell-Evans-Polanyi relationship does not hold in this case and one would need to calculate the activation energy to the actual transition states.