Computational Data: 4CzIPN Photosensitizes the Cobaloxime-catalyzed Light-Driven Hydrogen Evolution Reaction

Computational details: PS-4CzIPN and CAT-CoOxime The fully relaxed equilibrium structures (as XYZ-files) of the 4CzIPN photosensitizer within its singlet ground state (S0), first excited singlet state (S1) and lowest energy triplet state (T1). Further, simulated structural properties of the CoOxime catalyst are provided in its non-reduced state (S0), as well as in its singly (red1) reduced form as doublet and quartet (D0 and Q0) as well as in its double reduced (red2) form as singlet and triplet species (S0 and T1). All calculations were performed at the PBE0/def2svp level of theory using a implicit solvent model (SMD: acetonitrile). Electronic characters of (ground state) open-shell species are indicated by spin densities and charge density difference plots for the corresponding electronic transitions. High resolution images as well as cube-files are provided accordingly.