From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00359229" target="_blank" >RIV/61388963:_____/11:00359229 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/mrc.2738" target="_blank" >http://dx.doi.org/10.1002/mrc.2738</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/mrc.2738" target="_blank" >10.1002/mrc.2738</a>
Alternative languages
Result language
angličtina
Original language name
From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations
Original language description
As the aug-cc-pVTZ-J basis set is relatively small, CCSD(T)/aug-cc-pVTZ-J calculations allow in combination with affordable DFT/pcS-n complete basis set calculations the prediction of nuclear shieldings at the CCSD(T) level of nearly similar accuracy asthose, obtained by fitting results obtained from computationally demanding pcS-n calculations at the CCSD(T) limit.
Czech name
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Czech description
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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
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Magnetic Resonance in Chemistry
ISSN
0749-1581
e-ISSN
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Volume of the periodical
49
Issue of the periodical within the volume
5
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
231-236
UT code for WoS article
000289531600004
EID of the result in the Scopus database
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