On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F09%3A00329037" target="_blank" >RIV/61389013:_____/09:00329037 - 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
On the optimization of the DF-SAPT-DFT interaction energies of hydrogen-bonded systems
Original language description
The DF-SAPT-DFT interaction energies of 15 hydrogen-bonded systems were confronted with their supermolecular counterparts obtained by combining the RI-MP2/CBS and CCSD(T)/aug-cc-pVDZ results. The former were assumed to approach the CBS limit by the powerlaw, whose exponent was estimated by fitting the two sets of interaction energies in the least-squares sense.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
CD - Macromolecular 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
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Proceedings of the 5th WSEAS International Symposium on Simulation, Modelling and Optimization
ISBN
978-960-474-113-7
ISSN
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e-ISSN
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Number of pages
5
Pages from-to
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Publisher name
World Scientific and Engineering Academy and Society
Place of publication
Budapest
Event location
Budapest
Event date
Sep 3, 2009
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000273246400042