Accurate computations of the structures and binding energies of the imidazole ... benzene and pyrrole ... benzene complexes

Ahnen, Sandra; Hehn, Anna-Sophia; Vogiatzis, Konstantinos D.; Trachsel, Maria Angela; Leutwyler, Samuel; Klopper, Wim (2014). Accurate computations of the structures and binding energies of the imidazole ... benzene and pyrrole ... benzene complexes. Chemical physics, 441, pp. 17-22. Elsevier 10.1016/j.chemphys.2014.05.023

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Using explicitly-correlated coupled-cluster theory with single and double excitations, the intermolecular distances and interaction energies of the T-shaped imidazole⋯⋯benzene and pyrrole⋯⋯benzene complexes have been computed in a large augmented correlation-consistent quadruple-zeta basis set, adding also corrections for connected triple excitations and remaining basis-set-superposition errors. The results of these computations are used to assess other methods such as Møller–Plesset perturbation theory (MP2), spin-component-scaled MP2 theory, dispersion-weighted MP2 theory, interference-corrected explicitly-correlated MP2 theory, dispersion-corrected double-hybrid density-functional theory (DFT), DFT-based symmetry-adapted perturbation theory, the random-phase approximation, explicitly-correlated ring-coupled-cluster-doubles theory, and double-hybrid DFT with a correlation energy computed in the random-phase approximation.

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