Polarization charge densities provide a predictive quantification of hydrogen bond energies

URN to cite this document:: urn:nbn:de:bvb:355-epub-341827
DOI to cite this document:: 10.5283/epub.34182

Klamt, Andreas ; Reinisch, Jens ; Eckert, Frank ; Hellweg, Arnim ; Diedenhofen, Michael

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Date of publication of this fulltext: 01 Aug 2016 07:16

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Abstract

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 ...