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

Guada Barea; Gregori Ujaque; Feliu Maseras; Agustí Lledós

doi:10.1016/S0166-1280(96)04739-2

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

Guada Barea, Gregori Ujaque, Feliu Maseras, Agustí Lledós

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

3 Citations (Scopus)

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 language	English
Pages (from-to)	59-68
Journal	Journal of Molecular Structure: THEOCHEM
Volume	371
Issue number	1-3 SPEC. ISS.
DOIs	https://doi.org/10.1016/S0166-1280(96)04739-2
Publication status	Published - 18 Nov 1996

Keywords

Basis set
Dihydrogen complex
Transition metal chemistry

Access to Document

10.1016/S0166-1280(96)04739-2

Cite this

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

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.",

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author = "Guada Barea and Gregori Ujaque and Feliu Maseras and Agust{\'i} Lled{\'o}s",

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T1 - Basis set influence on the ab initio description of the dihydrogen complex [Os(PH3)2Cl(CO)H(H2)] 1

AU - Barea, Guada

AU - Ujaque, Gregori

AU - Maseras, Feliu

AU - Lledós, Agustí

PY - 1996/11/18

Y1 - 1996/11/18

N2 - 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.

AB - 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.

KW - Basis set

KW - Dihydrogen complex

KW - Transition metal chemistry

U2 - 10.1016/S0166-1280(96)04739-2

DO - 10.1016/S0166-1280(96)04739-2

M3 - Article

VL - 371

SP - 59

EP - 68

IS - 1-3 SPEC. ISS.