Eu@C-86 isomers: Calculated relative populations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10420912" target="_blank" >RIV/00216208:11310/20:10420912 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=a.1daXhC-R" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=a.1daXhC-R</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2020.1724104" target="_blank" >10.1080/1536383X.2020.1724104</a>

Result language
angličtina
Original language name
Eu@C-86 isomers: Calculated relative populations
Original language description
Relative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C-86 are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/3-21G similar to SDD entropy term, M06-2X/6-31G*similar to SDD or B2PLYP(D)/6-31G*similar to SDD energetics). The calculations confirm that the recently isolated Eu@C-1(7)-C-86 species is a major isomer in a relevant temperature region. Relationship to the empty C-86 cages is discussed, too.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
—
Continuities
S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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