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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/11:00367759

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

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Svazek periodika

7

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

2427-2438

Kód UT WoS článku

000293662500012

EID výsledku v databázi Scopus

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