Method and basis set analysis of oxorhenium(V) complexes for theoretical calculations

  • 10.1016/j.comptc.2012.07.039
  • Computational and Theoretical Chemistry
  • p 34-41, Volume 997,
  • journal-article


Well established computational procedure


This paper describes the analysis of methods and basis sets for theoretical calculations on oxorhenium(V) complexes. A variety of ligand systems with different coordinating atoms (N, O, P, S, Cl, and Se) were incorporated into this study. Two types of geometries viz....