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DFT and MP2 molecular orbital (MO) calculations were used to establish the structural and stability relationships for different members of chalcogenoborate anions within the following series: BSexS3-x3- (x=0–3), B2SexS4-x2- (x=0–4), B2SexS5-x2- (x=0–5), and B3SexS6-x3- (x=0–6). Full geometry optimization for each anion was performed at the PBE0 and MP2(full) levels of theory using the 6-311+G(2d)...
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