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Department of Chemistry, College of Science, Département de Chimie Moléculaire (DCM, UMR CNRS/UJF 5250), Institut de Chimie Moléculaire de Grenoble (ICMG, University of Mosul, Université Grenoble-Alpes)
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Charge transfer energy estimates can vary by nearly 1 eV depending on the computational method used, with standard approaches like B3LYP falling short.
