The high-level G4(MP2) composite method and B2-PLYP double-hybrid density functional theory have been used to investigate interactions of all-cis hexafluorocyclohexane and hexachlorocyclohexane molecules with a series of anions and cations in the gas phase. The calculated binding enthalpies are exceptionally high for bound complexes formed between these ions and molecular species. The binding energies of Cl⁻ to all-cis hexafluorocyclohexane and all-cis hexachlorocyclohexane obtained at the G4(MP2)[B2-PLYP] theoretical level are 159.3 [159.6] and 149.3 [147.7] kJ mol⁻¹, respectively. Similar observations are made for some of the other considered complexes. We also show that for anionic complexes, the strongest complexes are formed with all-cis hexachlorocyclohexane rather than with all-cis hexafluorocyclohexane. However, for cationic complexes, an opposite behaviour is observed, with the exception of some cations such as Mg²⁺ and Zn²⁺.

高水平的G4（MP2）复合法和B2-PLYP双杂化密度泛函理论已被用于研究全顺式六氟环己烷和六氯环己烷分子与气相中一系列阴离子和阳离子的相互作用。对于这些离子与分子种类之间形成的结合配合物，计算得出的结合焓异常高。Cl组成的结合能^-至全-顺hexafluorocyclohexane和全-顺六氯环己烷在G4（MP2）[B2-PLYP]理论水平获得是159.3 [159.6]和149.3 [147.7]千焦摩尔^-1， 分别。对于其他一些认为复杂的化合物也有类似的观察结果。我们还表明，对于阴离子络合物，最强的络合物是用全顺式六氯环己烷而不是全顺式六氟环己烷形成的。然而，对于阳离子配合物，观察到相反的行为，除了某些阳离子，例如Mg ²⁺和Zn ²⁺。