Calculations of the relative populations of Lu@C-82 isomers
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F19%3A10409807" target="_blank" >RIV/00216208:11310/19:10409807 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Hd18MgheFZ" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=Hd18MgheFZ</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2019.1633523" target="_blank" >10.1080/1536383X.2019.1633523</a>
Alternative languages
Result language
angličtina
Original language name
Calculations of the relative populations of Lu@C-82 isomers
Original language description
Relative populations of five IPR (isolated-pentagon-rule) isomers of Lu@C-82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (B3LYP/6-31G*similar to SDD entropy term, B2PLYPD/6-31G(*)similar to SDD energetics). In agreement with observations, the major isomer has the C-2v;9 cage.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Fullerenes, Nanotubes, and Carbon Nanostructures
ISSN
1536-383X
e-ISSN
—
Volume of the periodical
27
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
710-714
UT code for WoS article
000484156700007
EID of the result in the Scopus database
2-s2.0-85068501838