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Method and Basis Set Analysis of Oxorhenium(V) Complexes for Theoretical Calculations.

ABSTRACT: 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.

SUBMITTER: Demoin DW

PROVIDER: S-EPMC3472434 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature

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Method and Basis Set Analysis of Oxorhenium(V) Complexes for Theoretical Calculations.

Demoin Dustin Wayne DW Li Yawen Y Jurisson Silvia S SS Deakyne Carol A CA

Computational & theoretical chemistry 20120809

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 reliabl ...[more]

PMID: 23087847

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