DFT study on stability and spectroscopy of C84O2 based on C84 (D2)

Journal of Molecular Structure: THEOCHEM

Volumn 941, Issue 1-3, 2010, Pages 61-65

  Zhang, Wenqi ^a,b   Wang, Ying ^a   Zhang, Haomiao ^a   Wu, Shi ^a  

^a ZHEJIANG UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY   (China)

Author keywords

B3LYP 6 31G(d); C84O2; Chemical shift; Energy gap; NICS

Indexed keywords

EID: 73749085420     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.11.002     Document Type: Article

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