Basis set effects on relative energies and HOMO-LUMO energy gaps of fullerene C36

Theoretical Chemistry Accounts

Volumn 113, Issue 4, 2005, Pages 233-237

  Kim, Kyoung Hoon ^a   Han, Young Kyu ^a   Jung, Jaehoon ^a  

^a LG Chemical Ltd   (South Korea)

Author keywords

Basis set; C36; Fullerene; HOMO; LUMO energy gap; Relative energy

Indexed keywords

FULLERENE DERIVATIVE;

ACCURACY; ARTICLE; CALCULATION; COST; DENSITY FUNCTIONAL THEORY; DIFFUSION; ENERGY; GEOMETRY; ISOMER; PARAMETER; POLARIZATION; QUALITY CONTROL; RELIABILITY;

EID: 18744368094     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0630-7     Document Type: Article

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