Performance of the semiempirical AM1, PM3, MNDO, and tight-binding methods in comparison with DFT method for the large fullerenes C116-C120

Journal of Molecular Structure: THEOCHEM

Volumn 817, Issue 1-3, 2007, Pages 35-41

  Xu, Lei ^a   Cai, Wensheng ^a,b   Shao, Xueguang ^b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b NANKAI UNIVERSITY   (China)

Author keywords

Comparison; DFT; Fullerene IPR isomers; Ground state structure; Semiempircal methods

Indexed keywords

EID: 34547678171     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.04.020     Document Type: Article

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