1. Department of Chemistry, University of Virginia, Charlottesville, Virginia 22904, Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204, Center for Advanced Scientific Computing and Modeling (CASCaM), Department of Chemistry, University of North Texas, Box 305070, Denton, Texas 76203-5070, C. Eugene Bennett Department of Chemistry, West Virginia University, Morgantown, West Virginia 26506-6045, and School of Chemistry & Chemical Engineering, Sun Yat-sen University,...