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Inside Cover, Volume 112, Issue 22 International Journal of Quantum Chemistry 112

Article first published online: 16 OCT 2012 | DOI: 10.1002/qua.24343

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The stable structure of small neutral and singly charged silver bromide clusters is still a subject of debate. In the case of the AgBr2 and AgBrmath image molecules several theoretical approaches yield the same results, while there is no consensus over the ground state structure of the neutral AgBr2 cluster. Using complete active space self-consistent field (CASSCF) and multireference second order perturbation theory, A. Ramírez-Solís reports on page 3559 a new, linear centrosymmetric structure AgBr2 cluster, in disagreement with previous theoretical work. This discrepancy highlights the crucial role played by the quality of the valence atomic basis sets in the calculations of this type of transition metal complex.

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