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A. Ramírez-Solís The molecular structure of AgBr2 and AgBr2+. A benchmark CASSCF, CASPT2, and averaged coupled pair functional study International Journal of Quantum Chemistry 112

Version of Record online: 15 MAY 2012 | DOI: 10.1002/qua.24167

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The stable structure of small neutral and singly charged silver bromide clusters is still debated in literature. Variational and perturbational multireference calculations using large optimized valence basis sets confirms the previously predicted structure for AgBr2+, while for the neutral AgBr2 a linear centrosymmetric structure is found, in disagreement with previous theoretical work. This discrepancy highlights the crucial role played by the quality of the valence atomic basis sets for this type of transition metal molecules.

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