Systematic study of the performance of density functional theory methods for prediction of energies and geometries of organoselenium compounds

Journal of Physical Chemistry A

Volumn 115, Issue 18, 2011, Pages 4827-4831

  Heverly Coulson, Gavin S ^a   Boyd, Russell J ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE PREDICTION; BASIS SETS; CONFIGURATION INTERACTIONS; DENSITY FUNCTIONAL THEORY METHODS; DOUBLE EXCITATIONS; ORGANOSELENIUM COMPOUNDS; SYSTEMATIC STUDY;

COMPUTATIONAL EFFICIENCY; FORECASTING; GEOMETRY; SELENIUM COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

ORGANOSELENIUM DERIVATIVE;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

ORGANOSELENIUM COMPOUNDS; QUANTUM THEORY;

EID: 79955793563     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp201455f     Document Type: Article

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