Structural manifestation of the delocalization error of density functional approximations: C4N+2 rings and C20 bowl, cage, and ring isomers

Journal of Chemical Physics

Volumn 132, Issue 23, 2010, Pages

  Heaton Burgess, Tim ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATICITIES; BOND ALTERNATION; CCSD; COMPLEX MOLECULES; CUMULENES; DELOCALIZATIONS; DELOCALIZED ELECTRON; DENSITY FUNCTIONAL APPROXIMATIONS; ELECTRON DELOCALIZATION; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; GROUND-STATE STRUCTURES; RELATIVE ENERGIES; RELATIVE STABILITIES; RING ISOMERS; RING SIZES; STRUCTURE STABILIZATION;

ISOMERS; STABILIZATION;

DENSITY FUNCTIONAL THEORY;

EID: 77953814352     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3445266     Document Type: Article

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