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Showing 1 to 1 of 1 for “"m-Benzyne"”.
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Development and Application of Coupled Cluster Ground- and Excited-State Models
… an example, we investigate the structures of m-benzyne and its fluorinated derivative, tetrafluoro-m-benzyne where the inclusion of triple excitations is paramount to correctly describe through-bond delocalization of the monocyclic form. At the CCSDT/6-31G** level of theory, the C1–C3 distance …