Importance of selecting proper basis set in quantum mechanical studies of potential energy surfaces of carbohydrates

Journal of Computational Chemistry

Volumn 20, Issue 15, 1999, Pages 1593-1603

  Lii, Jenn Huei ^a   Ma, Buyong ^b   Allinger, Norman L ^a  

^a UNIVERSITY OF GEORGIA   (United States)

^b NATIONAL CANCER INSTITUTE   (United States)

Author keywords

ab initio; Aldohexose; Basis set superposition error; Carbohydrates; Diffuse function; Hydrogen bonding; Ketohexose; Molecular mechanics; Water dimer

Indexed keywords

EID: 2042478652     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19991130)20:15<1593::AID-JCC1>3.0.CO;2-A     Document Type: Article

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