Go to content
UR Home

Polarization charge densities provide a predictive quantification of hydrogen bond energies

URN to cite this document:
DOI to cite this document:
Klamt, Andreas ; Reinisch, Jens ; Eckert, Frank ; Hellweg, Arnim ; Diedenhofen, Michael
License: Allianz- bzw. Nationallizenz
PDF - Published Version
Date of publication of this fulltext: 01 Aug 2016 07:16


A systematic density functional theory based study of hydrogen bond energies of 2465 single hydrogen bonds has been performed. In order to be closer to liquid phase conditions, different from the usual reference state of individual donor and acceptor molecules in vacuum, the reference state of donors and acceptors embedded in a perfect conductor as simulated by the COSMO solvation model has been ...


Owner only: item control page
  1. Homepage UR

University Library

Publication Server


Publishing: oa@ur.de
0941 943 -4239 or -69394

Dissertations: dissertationen@ur.de
0941 943 -3904

Research data: datahub@ur.de
0941 943 -5707

Contact persons