Optimized structures of all reactive intermediates of the Fe and Ru catalysts in the final dataset; approximate transition state structures from the calculated reaction coordinates; raw electronic energies and reaction energies for all Fe and Ru catalysts in the final dataset; electronic properties of all intermediates of the Fe and Ru catalysts in the final dataset; Fe and Ru catalysts that were discarded during DFT are available at Zenodo: 10.5281/zenodo.10207735