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Theoretica chimica acta

, Volume 65, Issue 4, pp 291–302 | Cite as

The minimal basis set MINI-1—powerful tool for calculating intermolecular interactions. II. Ionic complexes

  • Joachim Sauer
  • Pavel Hobza
Original Investigations

Abstract

Optimum geometries and stabilization energies are determined for complexes of H2O, NH3, CH4, C2H4, CO, and N2 with metal cations including Li+, Na+, K+, Rb+, Be2+, Mg2+, Ca2+, Zn2+, and Al3+, for the complex (HO)2PO 2 ...Mg2+ and for the complexes of water with F, Cl, and Br by SCF calculations employing the MINI-1 minimal gaussian basis sets. The Boys-Bernardi method was used to evaluate the superposition error. Comparison with the extended basis set results revealed that the MINI-1 set gives uniformly good results for a broad variety of ionic complexes and therefore should be preferred to other small basis sets.

Key words

Intermolecular interactions cation-molecule complexes anion-molecule complexes basis sets 

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Copyright information

© Springer-Verlag 1984

Authors and Affiliations

  • Joachim Sauer
    • 1
  • Pavel Hobza
    • 2
  1. 1.Central Institute of Physical ChemistryAcademy of SciencesBerlinGerman Democratic Republic
  2. 2.Institute of Hygiene and EpidemiologyPrague 10Czechoslovakia

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