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The geometrical structures, potential energy surface, stability, and bonding character of low-energy isomers of planar C3B3 were systematically explored and investigated at the B3LYP/6-311+G(d)// CCSD(T)/6-311+G(d) level for the first time. A large number of planar structures for low-energy isomers of C3B3 are located and reported. In particular, isomers 1 (Cs,2A’) and 2 (Cs,2A’), with a belt-like...
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