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MO diagram and the most significant occupied‐occupied orbital overlaps between the CH2X. fragments (where X = F, Cl, Br, I), along with ⟨2π|2π⟩ (isovalue = 0.04) and ⟨3π*|3π*⟩ (isovalue = 0.02) in the gauche and anti‐conformers of the 1,2‐difluoro and 1,2‐diiodoethane. Analysis in rigid rotation in gauche geometry but with C−C distance set to 1.52 Å, computed at ZORA‐BP86‐D3(BJ)/QZ4P.
