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Updated: May 11, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly
Wiktor Beker1, Karol M Langner, Edyta Dyguda-Kazimierowicz
1Institute of Physical and Theoretical Chemistry, Department of Chemistry, Wrocław University of Technology, 50-370 Wrocław, Poland.
Abstract:
The relative stability of biologically relevant, hydrogen bonded complexes with shortened distances can be assessed at low cost by the electrostatic multipole term alone more successfully than by ab initio methods. These results imply that atomic multipole moments may help improve ligand-receptor ranking predictions, particularly in cases where accurate structural data are not available.
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