A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

Journal of Computational Chemistry

Volumn 32, Issue 8, 2011, Pages 1519-1527

  Plumley, Joshua A ^a   Dannenberg, J J ^a  

^a CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

basis set superposition error; basis sets; counterpoise correction; functionals; water dimer

Indexed keywords

BASIS SET SUPERPOSITION ERRORS; BASIS SETS; COUNTERPOISE CORRECTION; FUNCTIONALS; WATER DIMER;

DIMERS; ERROR COMPENSATION; HYDROGEN BONDS; MOLECULAR ORBITALS; OPTIMIZATION;

DENSITY FUNCTIONAL THEORY;

WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; DIMERIZATION; HYDROGEN BOND;

DIMERIZATION; HYDROGEN BONDING; MODELS, CHEMICAL; MODELS, MOLECULAR; WATER;

EID: 79953760318     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21729     Document Type: Article

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