were built for each conformer. A quick geometry optimization (maximum number of iteration steps was set to 5) was then applied to refine the intermediates and discard the ones with high energy (energy cut off of 10 𝑘𝑐𝑎𝑙 • 𝑚𝑜𝑙 !" ). Full geometry optimisation followed by the frequency and thermochemistry analysis was then performed for the selected intermediates to obtain electronic energies. Multiple error handlers were implemented in order to automatically reprocess computational analysis for the intermediates when initial geometry optimisation failed, which include: erroneous optimisation to a saddle point where the final structure is changed by applying a move along imaginary coordinate followed by standard geometry optimisation, failed