Within the results analysis step, a text parsing and geometry operation module, coded in Python, has been developed to read and analyse the data from NWChem plain text outputs. By comparing Gibbs free energies of each intermediates, most reactive site for the given structure can be predicted which corresponds to the most stable intermediates. Moreover, the expected regioselectivity can be calculated based on the relative energy of intermediates using the Boltzmann distribution equation +&,-* = / !∆$ %& ⁄ . 48