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 |
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Pages (from-to) | 59-68 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 371 |
Issue number | 1-3 SPEC. ISS. |
DOIs | |
Publication status | Published - 18 Nov 1996 |
Keywords
- Basis set
- Dihydrogen complex
- Transition metal chemistry