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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A33119308" target="_blank" >RIV/61989592:15310/11:33119308 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/11:00367759
Result on the web
<a href="http://dx.doi.org/10.1021/ct2002946" target="_blank" >http://dx.doi.org/10.1021/ct2002946</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct2002946" target="_blank" >10.1021/ct2002946</a>

Result language
angličtina
Original language name
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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