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

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Ahnen Sandra, Hehn Anna-Sophia, Vogiatzis Konstantinos D., Trachsel Maria A., Leutwyler Samuel, Klopper Wim,
Project Spektroskopie, Photophysik und Photochemie von Molekülclustern in Überschallmolekularstrahlen
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Original article (peer-reviewed)

Journal Chemical Physics
Volume (Issue) 441
Page(s) 17 - 22
Title of proceedings Chemical Physics
DOI 10.1016/j.chemphys.2014.05.023

Open Access

Type of Open Access Publisher (Gold Open Access)


Using explicitly-correlated coupled-cluster theory with single and double excitations, the intermolecular distances and interaction energies of the T-shaped imidazolebenzene and pyrrolebenzene 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.