Secondly, we assume that the reaction is controlled kinetically, where the activation energy required to form the palladacycle intermediate determines the C-H activation regioselectivity. This assumption holds true primarily when the reaction is irreversible, and the formation of the intermediate is the rate-limiting step. While previous studies support this assumption, it may not always apply universally across various substrates or catalysts. Thirdly, we consider the linear energy relationship between the intermediate and its preceding transition state as per the Bell-Evans-Polanyi principle. However, this relationship may not provide sufficient accuracy for making predictions when the energy difference between reaction sites is less than 1 kcal/mol. To enhance the reliability of our predictions, ideally, we would automate the process of locating transition state structures.