C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F07%3A00092898" target="_blank" >RIV/61388963:_____/07:00092898 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation
Original language description
Three low-energy structures of the benzene dimer are investigated by several theoretical procedures (RI-MP2, CCSD(T), RI-DFT-D, DFT/BH&H), covering London dispersion energy. The RI-DFT-D and CCSD(T) calculations are used to verify the DFT/BH&H dimer characteristics, as only at this level can anharmonic calculations be performed.
Czech name
Posun C-H vazebné frekvence dimeru benzenu: srovnání experimentu a teorie
Czech description
Tři energeticky nejnižší struktury dimeru benzénu byly studovány na různých úrovních teorie (RI-MP2, CCSD(T), RI-DFT-D, DFT/BH&H), jež zahrnují Londonovu disperzní energii. RI-DFT-D a CCSD(T) jsou použity pro verifikaci DFT/BH&H výpočtů, protože pouze natéto úrovni lze provést anharmonické výpočty vibračních frekvencí.
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
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)
Others
Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ChemPhysChem
ISSN
1439-4235
e-ISSN
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Volume of the periodical
8
Issue of the periodical within the volume
14
Country of publishing house
DE - GERMANY
Number of pages
5
Pages from-to
2107-2111
UT code for WoS article
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EID of the result in the Scopus database
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