The catalysts with 2 neutral and 3 anionic ligands has one higher coordination number for the central molybdenum as compared to the Schrock catalyst. We follow the same energy refinement procedure as for the 1 neutral ligand catalysts above where we here attempt to do def-TZVP/B3LYP SP refinements on the 41 PBE reaction profiles and succeed for 36. An overview of the top scoring catalysts without vibrational corrections are shown in Figure . A clear trend is seen for all ten catalysts, the first protonation of the N 2 moiety is either equal or lower in energy compared to the Schrock catalyst, while the reduction energies are all negative. Cat5 has the largest increase in reaction energy which occurs at the NH + 3 NH 3 reduction step. Furthermore, there is a pattern in ligand types where for the anionic ligands, smaller chains are favoured for the top 10 catalysts. For neutral ligands, we observe several identical ligands. For example, Cat{4,5,6,7,9,10} have the same pyridine like ligand. A single carbene ligand is observed for Cat2. To keep the discussion limited, the top 3 catalysts are selected for further inspection of the energy reaction profiles where we add vibrational corrections. All structures and calculation data for the remaining energy profiles are available in the supporting data.