Quantum chemical data: Covalently linked ferrocene-polyoxometalate dyads for light-induced radical generation

Relaxed equilibrium structures of Fc-POM1 were obtained within the singlet ground state (S0, 1[Fc-POM1]) and in the lowest energy triplet species (T1, 3[Fc-POM1]) as well as for the singly reduced doubled redox intermediate (D0, 2[Fc-POM1]). The dataset was obtained based on the TPSSh functional and using the def2-svp basis set (and associated core potentials); implicit solvent effects were considered using a polarizable continuum model (acetonitrile). 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.