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  • Title: Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme.
    Author: Bludský O, Rubes M, Soldán P, Nachtigall P.
    Journal: J Chem Phys; 2008 Mar 21; 128(11):114102. PubMed ID: 18361549.
    Abstract:
    A novel method, designated as the density functional theory/coupled-cluster with single and double and perturbative triple excitation [DFT/CCSD(T)] correction scheme, was developed for precise calculations of weakly interacting sp(2) hydrocarbon molecules and applied to the benzene dimer. The DFT/CCSD(T) interaction energies are in excellent agreement with the estimated CCSD(T)/complete basis set interaction energies. The tilted T-shaped structure having C(s) symmetry was determined to be a global minimum on the benzene-dimer potential energy surface (PES), approximately 0.1 kcal/mol more stable than the parallel-displaced structure. A fully optimized set of ten stationary points on the benzene-dimer PES is proposed for the evaluation of the reliability of methods for the description of weakly interacting systems.
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