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DFT calculations of metal-organic I-III-VI semiconductor clusters: Benchmark of exchange-correlation functionals and localized basis sets

Exchange-correlation FunctionalsCluster ScienceEngineeringPhysicsLocalized Basis SetsNatural SciencesPhysical ChemistryCluster ChemistryComputational ChemistryDft CalculationsQuantum ChemistryChemistryElectronic StructureSpectra-structure Correlation