Nitrogen fixation is an inherently difficult catalysis. It was therefore found difficult to obtain intermediates for the whole catalytic cycle. In particular the catalysts with 1 neutral ligand proved difficult. Figure shows 3 examples of intermediates where the catalyst has changed its configuration during DFT optimization. For catalysts with 1 and 2 neutral ligand configurations it was also observed that sometimes the incoming proton would move to a coordinating amide instead of the NxHx moiety, an example of this is shown in Figure .