Computational details: Hot-carrier injection and millisecond charge separation from a robust heteroleptic iron(II) chromophore immobilized on TiO2

Computational details: The fully relaxed equilibrium structures of Fe(Cpy)2(deeb) (in acetonitrile) were obtained considering three electronic scenarios, namely the (closed-shell or low-spin) singlet ground state (S0) as well as two triplet species, i.e. triplet (open-shell) high-spin species in particular the triplet and quintet ground states, i.e., triplet metal-centered (3MC) and triplet metal-to-ligand-charge transfer (3MLCT) states, respectively. The full dataset was obtained based on the B3LYP10, TPSSh and B3LYP functionals (with increasing amount of exact exchange). For each subfolder – for each species – contains the respective xyz-structure, high resolution images of charge density difference plots (CDDs) and, in case of open-shell species also the spin density. Furthermore, cub-files are provided accordingly.