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Ab initio SCF MO results for the carborane isomers 3,5-C2B6H8, 1, 7-C2B7H9, and 1,2-C2B7H9
Authors:Benjamin M Gimarc  Baiching Dai  Jane J Ott
Abstract:We report the geometry-optimized total energies and bond distances for the closo-carborane isomers 3,5-C2B6H8, 1,7-C2B7H9, and 1,2-C2B7H9 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 9- atom 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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