Spectroscopic data and DFT coordinates for "The three-spin intermediate at the O–O cleavage and proton pumping junction in heme–Cu oxidases"

This dataset includes spectroscopic data and atomic coordinates of DFT structures in the manuscript titled "The three-spin intermediate at the O–O cleavage and proton pumping junction in heme–Cu oxidases". Spectroscopic data included are from magnetic circular dichroism (MCD), variable-temperature variable-field MCD, absorption and resonance Raman spectroscopies.