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.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Issue number||1-3 SPEC. ISS.|
|Publication status||Published - 18 Nov 1996|
- Basis set
- Dihydrogen complex
- Transition metal chemistry