Data for: Influence of the second coordination sphere on the autooxidation reaction in oxygen-binding proteins, by Cosprundan et al

This dataset accompanies the manuscript "Influence of the second coordination sphere on the autooxidation reaction in oxygen-binding proteins" by Cosprundan et al. It includes output files (log) from DFT calculations performed using the Gaussian software package on hemoglobin and on hemerythrin active site models, in the ferrous oxy states. It also includes results of docking calculations for two chrysin derivatives on hemoglobin, using the Autodock software package.