All geometries have been fully optimized using the Turbomole-suite , employing the BLYP functional with Grimme's D3 correction for London dispersion (BLYP-D3) in combination with the resolution of identity (RI) approximation, and the TZVP 52 split-valence basis set of triple-ζ quality with polarization functions. The convergence criterion for the self-consistent field approach was increased to 10 -8 Hartree. This approach is very fast for the molecules studied here, but also easily affordable in periodic calculations that suffer severe performance loss for hybrid functionals. As hybrid functionals are known to produce more accurate structures, we assessed the influence of the geometry on the excited state properties. For that purpose, we reoptimized all geometries using the B3LYP-D3 hybrid functional , again employing the TZVP basis set and the RI.