A systematic study of the effect of correlation, DFT functional and basis set on the structure of Roesky's ketone

Chemical Physics Letters

Volumn 399, Issue 4-6, 2004, Pages 516-521

  Van Droogenbroeck, Joris ^a   Tersago, Karla ^a   Alsenoy, Christian Van ^a   Blockhuys, Frank ^a  

^a UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

5-OXO-1,3,2,4-DITHIADIAZOLE; QCISD GEOMETRY;

DATA ACQUISITION; KETONES; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

CORRELATION METHODS;

KETONE DERIVATIVE;

ARTICLE; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; FRAGMENTATION REACTION; GEOMETRY; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MECHANICS; REACTION ANALYSIS; REPRODUCIBILITY; STRUCTURE ANALYSIS; TECHNIQUE;

EID: 10944265751     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.10.065     Document Type: Article

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