On the Convergence of the (.delta.ECCSD(T) -.delta.EMP2) Term for Complexes with Multiple H-bonds.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020172" target="_blank" >RIV/61388955:_____/02:54020172 - 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 Convergence of the (.delta.ECCSD(T) -.delta.EMP2) Term for Complexes with Multiple H-bonds.
Original language description
The MP2 and CCSD(T) interaction energies of the following cyclic complexes were studied: formic acid dimer(FO-FO), formamide dimer (FA-FA), formamidine dimer (FI-FI), formamide...formamidine complex (FA-FI) and the formamidinoaldehyde...aminoformamide (Fl-AF) complex. various AO basis sets up to the cc-pVTZ were investigated. Becaause the latter one performs well also for stacked complexes it can be recommended for evaluation of the correction term of extended complexes possessing both H-bonded and stacked structures.
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/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</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
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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