New benzene dimers: an MRMP2 study
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DOI: 10.1007/s00214-020-02598-9
Abstract: The reaction energies of one cis-fused and four new trans-fused benzene dimers have been studied with state-specific multi-reference Møller-Plesset perturbation theory of the second order (MRMP2) based on reference CASSCF(12,12) wavefunctions. The cis-fused dimer 1… read more here.
Keywords: kcal mol; symmetry; mol; benzene dimers ... See more keywords
New benzene dimers: a benchmark theoretical investigation
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02684-y
Abstract: A wide variety of methods have been used to study the retro-dimerization reactions of one cis-fused (1) and four new trans-fused benzene dimers (2–5). These methods, which included both single-reference and multi-reference approaches, were benchmarked… read more here.
Keywords: new benzene; kcal mol; reference; benzene ... See more keywords