Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F08%3A00005770" target="_blank" >RIV/61989592:15310/08:00005770 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/08:00315727
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations
Original language description
High-level OVOS (optimized virtual orbital space) CCSD(T) interaction energy calculations (up to the aug-cc-pVQZ basis set) and various extrapolations toward the complete basis set (CBS) limit are presented for the most important structures on the benzene dimer potential energy surface. The geometries of these structures were obtained via an all-coordinate gradient geometry optimization using the DFT-D/BLYP method, covering the empirical dispersion correction fitted exclusively for this system. The fitwas carried out against two estimated CCSD(T)/CBS potential energy curves corresponding to the distance variation between two benzene rings for the parallel-displaced (PD) and T-shaped (T) structures. The effect of the connected quadruple excitations onthe interaction energy was estimated using the CCSD(TQ(f)) method in a 6-31 G*(0.25) basis set, destabilizing the T and T-shaped tilted (TT) structures by approximate to 0.02 kcal/mol and the PD structure by approximate to 0.04 kcal/mol.
Czech name
Dimer benzenu: výpočty na vysoké úrovni vlnové funkce a DFT
Czech description
Výpočty na úrovni OVOS - CCSD(T) s extrapolací CBS a DFT-D byly využity pro výpočet fyzikálně chemických vlastností dimeru benzenu v různých geometrických uspořádáních.
Classification
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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Result continuities
Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
4
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
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UT code for WoS article
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EID of the result in the Scopus database
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