Basis set influence on the ab initio description of the dihydrogen complex [Os(PH3)2Cl(CO)H(H2)] 1

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Abstract

Systematic RHF calculations on the [Os(PH3)2Cl(CO)H(H2)] complex with eleven different basis sets are presented. Among the basis sets considered there are examples of valence double-ζ quality and of valence triple-ζ quality, as well as examples containing diffuse and polarization functions and examples without them. The comparison of the optimized geometries and the total energies leads to the definition of a hierarchy of basis set qualities for the computation of the structure and reactivity of transition metal complexes.
Original languageEnglish
Pages (from-to)59-68
JournalJournal of Molecular Structure: THEOCHEM
Volume371
Issue number1-3 SPEC. ISS.
DOIs
Publication statusPublished - 18 Nov 1996

Keywords

  • Basis set
  • Dihydrogen complex
  • Transition metal chemistry

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