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Ab initio SCF MO results for the carborane isomers 3,5-C2B6H8, 1, 7-C2B7H9, and 1,2-C2B7H9

✍ Scribed by Benjamin M. Gimarc; Baiching Dai; Jane J. Ott

Publisher: John Wiley and Sons
Year: 1989
Tongue: English
Weight: 246 KB
Volume: 10
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540100103

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✦ Synopsis

We report the geometry-optimized total energies and bond distances for the closo-carborane isomers 3,5-CzB6H8, 1,7-CzB7Hs, and 1,2-CzB7Hs calculated by the ab initio SCF MO method using the STO-3G basis set. Relative energies are compared with those of the other carborane isomers in the 8-and 9atom classes. These results complete the set of calculations at the same level of theory for all deltahedral carborane isomers except for those of the 11-atom class.

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