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Seiji Tsuzuki et al.
The journal of physical chemistry. A, 110(5), 2027-2033 (2006-02-03)
The intermolecular interaction energy of hexafluorobenzene-benzene has been calculated with the ARS-E model (a model chemistry for the evaluation of the intermolecular interaction energy between aromatic systems using extrapolation), which was formerly called the AIMI model. The CCSD(T) interaction energy...
Judy I Wu et al.
The journal of physical chemistry. A, 113(24), 6789-6794 (2009-05-29)
Despite having six highly electronegative F's, perfluorobenzene C(6)F(6) is as aromatic as benzene. Ab initio block-localized wave function (BLW) computations reveal that both C(6)F(6) and benzene have essentially the same extra cyclic resonance energies (ECREs). Localized molecular orbital (LMO)-nucleus-independent chemical...