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

0367759 - ÚOCHB 2012 RIV US eng J - Journal Article
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. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : noncovalent interactions * benchmarking * CCSD(T)
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.215, year: 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.
Permanent Link: http://hdl.handle.net/11104/0202315