1. Contribution from the Center for Computational Materials Science (CCMS), Slovak University of Technology (FEI STU), Ilkovičova 3, 81219, Bratislava, Slovakia; International School for Advanced Studies (ISAS/SISSA), 4 Via Beirut, 34014 Trieste, Italy; and Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany