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Activation strain (ASA) and energy decomposition analyses (EDA) as a function of the ϕX−C−C−X dihedral angle of the 1,2‐difluoro and 1,2‐diiodoethanes. a) ASA and b) EDA for fully relaxed rotation, c) EDA and d) key closed‐shell‐closed‐shell overlaps for rigid rotation with CH2X. fragments in gauche geometry but with C−C distance set to 1.52 Å. Computed at ZORA‐BP86‐D3(BJ)/QZ4P.
