S1 Understanding ground and excited state properties of Perylene Tetracarboxylic Acid Bisimide Crystals by means of Quantum Chemical Computations Hong-Mei Zhao, 1 Johannes Pfister, 1 Volker Settels, 1 Manuel Renz, 2 Martin Kaupp, 2 Volker C. Dehm, 1 Frank Würthner, 1 Reinhold F. Fink, 1 and Bernd Engels 1 * E-mail: bernd@chemie.uni-wuerzburg.de Supporting Information Tables S1-S10 Cartesian coordinates of selected structures S1-S18 Table S11 Computed Quadrupole moment of the monomer S19 Full author list Reference 38 S20 1 Institut für Organische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany 2 Institut für Anorganische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany