Data for: Nitrogen reduction by nanostructure-supported ruthenium catalysts

This dataset accompanies the manuscript "Nitrogen reduction by nanostructure-supported ruthenium catalysts" by Doukeh et al. It includes output files from DFT calculations performed using the Gaussian software package on ruthenium, iron, and cobalt catalytic complex models potentially involved in reduction of molecular nitrogen to ammonia, hydroazine - or transformation to nitrate.