C78 IPR fullerenes: Computed B3LYP/6-31G*//HF/3-21G temperature-dependent relative concentrations

European Physical Journal D

Volumn 8, Issue 3, 2001, Pages 349-352

  Uhlik F ^a   Slanina, Z ^b,c   Osawa, E ^b  

^a CHARLES UNIVERSITY   (Czech Republic)

^b TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^c INSTITUTE OF CHEMISTRY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

GIBBS FREE ENERGY; ISOMERS;

B3LYP DENSITY FUNCTIONAL; HARMONIC VIBRATIONAL FREQUENCIES; ISOLATED-PENTAGON RULES; RELATIVE CONCENTRATION; SEMI-EMPIRICAL METHODS; SEPARATION ENERGETICS; TEMPERATURE DEPENDENT; TEMPERATURE INTERVALS;

MOLECULAR VIBRATIONS;

EID: 0034258298     PISSN: 14346060     EISSN: None     Source Type: Journal    
DOI: 10.1007/s100530170127     Document Type: Article

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