The catalysts with 1 neutral and 3 anionic ligands follow the same coordination environment as the Schrock catalyst. The difference being that the Schrock catalyst has a quadradentate ligand, whereas we apply 4 monodentate ligands. For the pool of catalysts obtained with one neutral ligand, 47 full cycles were obtained. A final energy refinement is performed on these 47 catalyst with def-TZVP/B3LYP SP calculations. The SA score is not considered here as these catalysts have already made it through the SA screening and have 3 or less synthetic steps from Postera. The free energy profiles of the four top scoring examples are shown in Figure . The first thing to notice is the clear effect from the scoring function as the first protonation and reduction steps are exergonic and nearly exergonic for 7d, whereas for the Schrock catalyst the first protonation step is clearly endergonic. Other parts of the cycle are fairly similar to the reference. The release of NH 3 to form the Mo intermediate is also observed to be more accessible than the reference, at the cost of an increased barrier to reduction (NH + 3 NH 3 ). A full overview of the top 10 best scoring catalyst is found in Figure Inspection of the catalytic cycles for converged 1 neutral ligand structures revealed that all catalyst cycles had one or more intermediates that had converged to configurations where the catalysts could no longer be recognized as trigonal bipyramidal. Three examples of this is shown in Figure in the SI. The Mo N intermediate in particular proved to be a difficult case to handle for the catalysts. This highlights the complexity of designing organometallic catalysts for longer reaction mechanisms. The rearrangement of the structure was not observed for the catalysts with 2 neutral ligands. The 1 neutral ligand configurations were therefore not pursued further and the remaining analysis will focus on the octahedral configurations of the catalysts.