Problematic energy differences between cumulenes and poly-ynes: Does this point to a systematic improvement of density functional theory?

Journal of Physical Chemistry A

Volumn 106, Issue 49, 2002, Pages 11923-11931

  Woodcock, H Lee ^a   Schaefer III, Henry F ^a   Schreiner, Peter R ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROCARBONS; ISOMERS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; THERMODYNAMICS;

ENERGY DECOMPOSITION;

MOLECULAR DYNAMICS;

EID: 0037069813     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0212895     Document Type: Article

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