Figure shows the reaction profile for the top scoring catalyst Cat1. We observe that the first protonation and reduction scoring steps are exergonic (-4.33 and -16.06 kcal/mol), in accordance with the scoring function. Overall the energy profile appears fairly similar to the reference. A slight reduction barrier is introduced for N 2 H + 2 N 2 H 2 and a larger barrier is introduced for NH + 3 NH 3 . Lastly, we should note the N 2 H + 3 state is lowered significantly. This is due to the fact that during optimization, the proton on the N 2 H + 3 moiety moves to an equatorial nitrogen. This optimized 3D structure can be found in Figure in the SI.