1. Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi 39217, Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wroclaw, Poland, Research Center Jülich, Institute for Materials and Processes in Energy Systems, 52425 Jülich, Germany, Jozef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia, and Faculty of Chemistry, Wroclaw University of Technology, Wybrzeże Wyspiańskiego 27, 50-370...