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Structures, Energetics, Relative Stabilities, and Out-of-Plane Distortivities of Skeletally Disubstituted Benzenes, (CH) 4 X 2 (X = N, P, C - , Si - , O + , and S + ): An ab Initio and DFT Study

โœ Scribed by Priyakumar, U. Deva; Sastry, G. Narahari


Book ID
127112686
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
96 KB
Volume
122
Category
Article
ISSN
0002-7863

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The ab initio electronic structure calculations at the MP2 and the Becke ลฝ . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q ลฝ . energies of the XH and XH X s C, Si, Ge