C94 IPR isomeric set: Large-scale computations of relative stabilities based on the Gibbs function

Journal of Molecular Structure: THEOCHEM

Volumn 630, Issue 1-3, 2003, Pages 205-213

  Slanina, Zdeněk ^a,b   Zhao, Xiang ^c   Uhlík, Filip ^d   Lee, Shyi Long ^e  

^a INSTITUTE OF CHEMISTRY   (Taiwan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^c TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^d CHARLES UNIVERSITY   (Czech Republic)

^e NATIONAL CHUNG CHENG UNIVERSITY   (Taiwan)

Author keywords

C94 isolated pentagon rule isomers; Entropy and temperature effects; Equilibrium composition; Higher fullerenes; Semiempirical methods

Indexed keywords

CARBON;

CALCULATION; CONFERENCE PAPER; ENERGY TRANSFER; ENTROPY; HIGH TEMPERATURE PROCEDURES; INTERMETHOD COMPARISON; ISOMER; METHODOLOGY; QUANTUM CHEMISTRY; THERMODYNAMICS;

EID: 0038168249     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00155-6     Document Type: Conference Paper

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