1. Center for Advanced Scientific Computing and Modeling (CASCaM), Department of Chemistry, University of North Texas, Denton, Texas 76203-5070, School of Chemistry and Centre of Excellence for Free Radical Chemistry and Biotechnology, University of Sydney, Sydney, NSW 2006, Australia, Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia, and Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431