Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts

We performed a large-scale density functional theory comparison of polyolefin C–H hydroxylation trends across over 200 Fe and Ru catalysts that are identical except for their metal centers for the radical-rebound conversion of propane to propanol. 
This ZIP contains 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 (ZIP)