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• W2041609938 abstract "The ground state of the linear BNB radical has been examined via the recently developed reduced multireference coupled cluster method with singles and doubles that is perturbatively corrected for triples [RMR CCSD(T)] using the correlation consistent basis sets (cc-pVXZ, X=D, T, and Q). Similar to earlier results that were based on the single reference CCSD(T) and BD(T) approaches, the RMR CCSD(T) method also predicts an asymmetric structure with two BN bonds of unequal length, even though the MR effects significantly reduce the barrier height. The computed frequencies for the symmetric and antisymmetric stretching modes agree reasonably well with the experimental data." @default.
• W2041609938 created "2016-06-24" @default.
• W2041609938 creator A5037988313 @default.
• W2041609938 creator A5052459169 @default.
• W2041609938 date "2007-06-12" @default.
• W2041609938 modified "2023-09-25" @default.
• W2041609938 title "Real or artifactual symmetry breaking in the BNB radical: A multireference coupled cluster viewpoint" @default.
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• W2041609938 doi "https://doi.org/10.1063/1.2746027" @default.
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