Multireference coupled cluster study of the oxyallyl diradical

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F12%3A10133009" target="_blank" >RIV/00216208:11310/12:10133009 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/12:00384504 RIV/47813059:19240/12:#0004586
Result on the web
<a href="http://dx.doi.org/10.1016/j.chemphys.2011.08.018" target="_blank" >http://dx.doi.org/10.1016/j.chemphys.2011.08.018</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.chemphys.2011.08.018" target="_blank" >10.1016/j.chemphys.2011.08.018</a>

Result language
angličtina
Original language name
Multireference coupled cluster study of the oxyallyl diradical
Original language description
Adiabatic singlet-triplet gap of the oxyallyl diradical has been studied by multireference Brillouin-Wigner and Mukherjee's coupled cluster methods (BWCC and MkCC). The results demonstrate the necessity to include connected triples excitations, as well as employing a size-extensive MRCC method. The best result, calculated at the MkCCSD(T-u)/cc-pVQZ level, is in an excellent agreement with both experiment and recent spin-flip EOMCCSD(dT) calculations.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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