On the Nature of Bonding in Lone Pair center dot center dot center dot pi-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F09%3A00010294" target="_blank" >RIV/61989592:15310/09:00010294 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
On the Nature of Bonding in Lone Pair center dot center dot center dot pi-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations
Original language description
The nature of the stabilization in lone pair center dot center dot center dot pi-electron complexes was investigated using the highly accurate CCSD(T) method based on the complete basis set limit, as well as the DFT-SAPT perturabative method. Specifically, we studied various structures of benzene center dot center dot center dot water, benzene center dot center dot center dot dimethylether, and 1,2,4,5-tetracyanobenzene center dot center dot center dot water complexes.
Czech name
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Czech description
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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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Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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