Relative energy computations with approximate density functional theory - A caveat!

Angewandte Chemie - International Edition

Volumn 46, Issue 23, 2007, Pages 4217-4219

  Schreiner, Peter R ^a  

^a JUSTUS LIEBIG UNIVERSITY   (Germany)

Author keywords

Computational chemistry; Correlation energy; Density functional calculations; Hydrocarbons

Indexed keywords

ELECTRON CORRELATION; HYDROCARBON ISOMERS; RELATIVE ENERGY COMPUTATIONS;

CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; ELECTRONS; ERROR ANALYSIS; HYDROCARBONS; ISOMERS;

ELECTRON ENERGY LEVELS;

HYDROCARBON;

CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; SHORT SURVEY;

COMPUTER SIMULATION; HYDROCARBONS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 34447279649     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200700386     Document Type: Short Survey

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