Cao et al. developed an automated workflow that predicts the regioselectivity of C-H activations using extensive DFT calculations on a HPC-cluster using up to 600 nodes each containing 16 Intel Xeon E5-2670 cores. They considered two possible reaction mechanisms, an electrophilic aromatic substitution and a proton abstraction mechanism via CMD, where they calculated the relative energies of the intermediates. Using their workflow, they were able to correctly predict the regioselectivity for 18 tested substrates. The main limitation of this work is the computational cost and usability since several DFT calculations need to be run on an HPC cluster in order to make a prediction.