Počet záznamů: 1

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

  1. 1.
    0367759 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Řezáč, Jan - Riley, Kevin Eugene - Hobza, Pavel
    S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.
    Journal of Chemical Theory and Computation. Roč. 7, č. 8 (2011), s. 2427-2438 ISSN 1549-9618
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: noncovalent interactions * benchmarking * CCSD(T)
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 5.215, rok: 2011

    With many new quantum chemistry methods being developed recently, it is clearly critical that highly accurate, well-balanced, reference data for many different atomic and molecular properties be available for the parametrization and validation of these methods. Here, we present such a reference for noncovalent interaction in organic molecules. These are strongly influenced by correlation effects, it is necessary to use computationally expensive high-order wave function methods to describe them accurately, namely CCSD(T)/CBS. Data are presented for 66 molecular complexes, at their reference equilibrium geometries and at 8 points systematically exploring their dissociation curves. The data set was used to test several correlated QM methods, including those parametrized specifically for noncovalent interactions. Among these, the SCS-MI-CCSD method outperforms all other tested methods.
    Trvalý link: http://hdl.handle.net/11104/0202315