Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: Understanding and correcting the problem

Journal of Organic Chemistry

Volumn 77, Issue 23, 2012, Pages 10824-10834

  Kruse, Holger ^a   Goerigk, Lars ^b   Grimme, Stefan ^c  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b UNIVERSITY OF SYDNEY   (Australia)

^c UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

B3LYP/6-31G; BASIS SET SUPERPOSITION ERRORS; BLACK BOXES; COMPUTATIONAL COSTS; CYCLOADDITIONS; DFT CALCULATION; ENERGY CORRECTION; FREELY AVAILABLE SOFTWARE; MAIN GROUP; MODEL CHEMISTRY; MOLECULAR THERMOCHEMISTRY; NON-COVALENT INTERACTION; ORGANIC REACTION;

DENSITY FUNCTIONAL THEORY; WEB SERVICES;

THERMOCHEMISTRY;

FULLERENE; POLYCYCLIC AROMATIC HYDROCARBON;

ARTICLE; COMPUTER PROGRAM; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; DIELS ALDER REACTION; KINETICS; MOLECULAR THERMOCHEMISTRY; ORGANIC CHEMISTRY; QUALITY CONTROL;

EID: 84870865284     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo302156p     Document Type: Article

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