Transient optical absorption, X-ray absorption spectroscopy, and X-ray solution scattering measurements, together with MD and TDDFT calculations, provide new insight into a photoinduced PCET reaction.

Raw Time-resolved X-ray Solution Scattering Data measured at LCLS (340:344 = pH7, short delays; 345:349 = pH7, long delays; 404:419 = pH1, short delay; 425:442 = pH1, long delays). OTA data as a function of pH and solvent, as specified in the title of the files. Complete set of Radial Distribution Functions from Molecular Dynamics simulation of the ground-state, MLCT state, and protonated MLCT state. Output files for TDDFT calculations of UvVis and NKedge XAS spectra. This dataset is link to publication: [DOI to be provided asap]