From the remaining pool of ligands, we selected 43 for which we attempted to compute PBE optimised structures for all 15 intermediates in the catalytic cycle, and succeeded for 20 of the ligands. The remaining 23 ligands generally failed due to SCF convergence problems for all or some of the intermediates. In general, we found that the SCF convergence to be very sensitive to small changes in molecular structure, which can often be fixed by manual intervention. However, as this was not necessary for 20 of the ligands we did not pursue this further. B3LYP singlepoints reaction profiles with GFN2-xTB free energy corrections were obtained for these 20 ligands. From these 20 we then chose 3 for closer examination of the reaction profiles and structures.