Full vs. constrain geometry optimization in the open-closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds

Chemical Physics

Volumn 376, Issue 1-3, 2010, Pages 76-83

  Jabłoński, Mirosław ^a  

^a NICOLAUS COPERNICUS UNIVERSITY   (Poland)

Author keywords

Espinosa's formula; Hydrogen bond; Hydrogen bond energy; Intramolecular charge inverted hydrogen bond; Intramolecular interactions; Isodesmic reaction; Open closed method

Indexed keywords

EID: 78649630512     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2010.08.005     Document Type: Article

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