Intermolecular-Type Conical Intersections in Benzene Dimer
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DOI: 10.3390/ijms24032906
Abstract: The equilibrium and conical intersection geometries of the benzene dimer were computed in the framework of the conventional, linear-response time-dependent and spin-flipped time-dependent density functional theories (known as DFT, TDDFT and SF-TDDFT) as well as… read more here.
Keywords: benzene dimer; intermolecular type; intersections benzene; type conical ... See more keywords
Revisiting the Most Stable Structures of the Benzene Dimer
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DOI: 10.3390/ijms25158272
Abstract: The benzene dimer (BD) is an archetypal model of π∙∙∙π and C–H∙∙∙π noncovalent interactions as they occur in its cofacial and perpendicular arrangements, respectively. The enthalpic stabilization of the related BD structures has been debated… read more here.
Keywords: benzene dimer; structures benzene; stable structures; revisiting stable ... See more keywords