Highly accurate equilibrium structure of the C2h symmetric N1-to-O2 hydrogen-bonded uracil-dimer

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F18%3A00495173" target="_blank" >RIV/68081707:_____/18:00495173 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/qua.25624" target="_blank" >http://dx.doi.org/10.1002/qua.25624</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/qua.25624" target="_blank" >10.1002/qua.25624</a>

Result language
angličtina
Original language name
Highly accurate equilibrium structure of the C2h symmetric N1-to-O2 hydrogen-bonded uracil-dimer
Original language description
The highly accurate ab initio equilibrium geometry of the hydrogen-bonded uracil dimer is derived using a composite geometry extrapolation scheme based on all-electron, complete basis set extrapolated MOller-Plesset perturbation theory using the jun-pwCV[T,Q]Z basis sets combined with a valence CCSD(T)/cc-pVTZ high-level correction. Geometrical changes on dimerization are discussed and the performance of the several density functional approximations (among others SCAN, B97M-V, DSD-PBEP86-D3(BJ), and DSD-PBEP86-NL) is evaluated. Orbital-optimized MP2.5 is discussed as a reduced-cost alternative to the CCSD(T) gradient in the composite scheme. A new reference interaction energy is calculated with explicitly correlated F12-CCSD(T).
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
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OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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