A variety of method and basis set combinations has been evaluated for monooxorhenium(V) complexes with N, O, P, S, Cl, and Se donor atoms. The geometries and energies obtained are compared to both high-level computations and literature structures. These calculations show that the PBE0 method outperforms the B3LYP method with respect to both structure and energetics. The combination of 6-31G** basis set on the nonmetal atoms and LANL2TZ effective core potential on the rhenium center gives reliable equilibrium structures with minimal computational resources for both model and literature compounds. Single-point energy calculations at the PBE0/LANL2TZ,6-311+G* level of theory are recommended for energetics.
A variety of method and basis set combinations has beenpan> evaluated for pan> class="Chemical">monooxorhenium(V) complexes with N, O, P, S, Cl, and Sedonor atoms. The geometries and energies obtained are compared to both high-level computations and literature structures. These calculations show that the PBE0 method outperforms the B3LYP method with respect to both structure and energetics. The combination of 6-31G** basis set on the nonmetal atoms and LANL2TZ effective core potential on the rhenium center gives reliable equilibrium structures with minimal computational resources for both model and literature compounds. Single-point energy calculations at the PBE0/LANL2TZ,6-311+G* level of theory are recommended for energetics.
Authors: Karen L Schuchardt; Brett T Didier; Todd Elsethagen; Lisong Sun; Vidhya Gurumoorthi; Jared Chase; Jun Li; Theresa L Windus Journal: J Chem Inf Model Date: 2007-04-12 Impact factor: 4.956
Authors: Barbara Machura; Izabela Gryca; Jan Grzegorz Małecki; Francisco Alonso; Yanina Moglie Journal: Dalton Trans Date: 2013-12-12 Impact factor: 4.390
Authors: Dustin Wayne Demoin; Ashley N Dame; William D Minard; Fabio Gallazzi; Gary L Seickman; Tammy L Rold; Nicole Bernskoetter; Michael E Fassbender; Timothy J Hoffman; Carol A Deakyne; Silvia S Jurisson Journal: Nucl Med Biol Date: 2016-08-31 Impact factor: 2.408