Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study

Journal of Computational Chemistry

Volumn 29, Issue 11, 2008, Pages 1725-1732

  Bondesson, Laban ^a   Rudberg, Elias ^a   Luo, Yi ^a   Sałek, Paweł ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

Ab initio; Basis set; Benzene; BSSE; Solutisn

Indexed keywords

BENZENE; DENSITY FUNCTIONAL THEORY; DISSOLUTION; ERROR CORRECTION; MOLECULES; PROBABILITY DENSITY FUNCTION; SOLVENTS;

B3LYP DENSITY FUNCTIONAL; BASIS SET SUPERPOSITION ERROR (BSSE); BASIS SETS; HARTREE FOCK (HF); INTERACTION ENERGIES; SOLUTE SOLVENT INTERACTIONS; SOLVENT MOLECULES;

FLOW INTERACTIONS;

EID: 47149098003     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20930     Document Type: Article

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