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

SYSNO ASEP	0367759
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Author(s)	Řezáč, Jan (UOCHB-X)_{RID, ORCID} Riley, Kevin Eugene (UOCHB-X) Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	3
Source Title	Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618 Roč. 7, č. 8 (2011), s. 2427-2438
Number of pages	12 s.
Language	eng - English
Country	US - United States
Keywords	noncovalent interactions ; benchmarking ; CCSD(T)
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000293662500012
DOI	10.1021/ct2002946
Annotation	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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2012

Number of the records: 1