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The geometries and energies for the S 0 and S 1 states of dibenzofuran (DF) and all 135 PCDFs were obtained using Hartree–Fock (HF) and CI-Singles (CIS) methods. The transition energies determined from HF and CIS energies were corrected for electron correlation. If the electron correlation energies for the S 0 and the S 1 state are calculated using a second-order Møller–Plesset...
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