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A converged model containing the NbOF52- cluster surrounded by 10 K + ions described by effective core potentials (ECPs) embedded into 36 unit cells of (partial-)point charges was used to calculate the electronic structure of the K 2 NbOF 5 crystal. These calculations were performed with several ab initio methods: CIS, TD-HF and CAS(6,5) with the 6-31+G(d) basis sets for O...
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