Supporting Information Theoretical investigation of the photophysical properties of model ruthenium complexes with a diazabutadiene ligand [Ru(bpy) 3–x (dab) x ] 2+ (with x=1–3) Thomas Guillon, Martial Boggio-Pasqua,* † Fabienne Alary, † Jean-Louis Heully, † Emilie Lebon, ‡ Pierre Sutra, ‡ and Alain Igau ‡ † Laboratoire de Chimie et Physique Quantiques, UMR 5626, IRSAMC, CNRS et Université de Toulouse, 118 route de Narbonne, 31062 Toulouse, France. ‡ Laboratoire de Chimie de Coordination, UPR 8241, CNRS, 205 route de Narbonne, 31077 Toulouse, France. Table of Contents • DFT optimized Cartesian coordinates and energies for [Ru(bpy) 2 (dab)] 2+ S2 • DFT optimized Cartesian coordinates and energies for [Ru(bpy)(dab) 2 ] 2+ S4 • DFT optimized Cartesian coordinates and energies for [Ru(dab) 3 ] 2+ S5 • Ab initio optimized Cartesian coordinates and energies S6 • Table S1 for complete absorption spectrum obtained with TD-DFT S9 • Figure S1 for the active space chosen in the CASSCF approach S10 • Figure S2 for the trigonal prismatic D 3h MP2 geometry S11