Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods

Journal of Physical Chemistry A

Volumn 109, Issue 30, 2005, Pages 6624-6627

  Zhao, Yan ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FIRST-ROW MATERIALS; FORMIC ACIDS; TETRAMERS; WAVE FUNCTION THEORY (CFT);

BINDING ENERGY; EXTRAPOLATION; HYDROGEN BONDS; PROBABILITY DENSITY FUNCTION; SELF ASSEMBLY; STABILITY;

ORGANIC ACIDS;

FORMAMIDE; FORMAMIDE DERIVATIVE; FORMIC ACID; FORMIC ACID DERIVATIVE;

ALGORITHM; ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; METABOLISM; QUANTUM THEORY;

ALGORITHMS; BINDING SITES; FORMAMIDES; FORMIC ACIDS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 23844534485     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp052571p     Document Type: Article

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