Cluster model for the ionic product of water: Accuracy and limitations of common density functional methods
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F06%3A00041311" target="_blank" >RIV/61388963:_____/06:00041311 - 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
Cluster model for the ionic product of water: Accuracy and limitations of common density functional methods
Original language description
In the present study, the performance of six popular density functionals (B3LYP, PBE0, BLYP, BP86, PBE, and SVWN) for the description of the autoionization process in the water octamer was studied.
Czech name
Klastrový model iontového produktu vody: přesnost a omezení běžných funkcionálů hustoty
Czech description
V této studii byla zkoumána použitelnost šesti populárních funkcionálů hustoty (B3LYP, PBE0, BLYP, BP86, PBE, a SVWN) pro popis autoionizačního procesu v oktameru vody.
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
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2006
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry. A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
110
Issue of the periodical within the volume
29
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
9194-9199
UT code for WoS article
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EID of the result in the Scopus database
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