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Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction.

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030259" target="_blank" >RIV/61388955:_____/03:54030259 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction.

  • Original language description

    We use Bergman cyclization reaction of hex-3-ene-1,5-diyne to 1,4-didehydrobenzene (p-benzene) as a benchmark system to assess the accuracy of recently developed multireference Brillouin-Wigner coupled cluster singles and doubles method (MRBWCCSD) in comparison with the multireference doubles configuration interaction (MRD-CI) calculations using the same geometry and basis set. Activation and reaction enthalpies were calculated. We find good agreement between experiment and theory at the MRCI+Q/CCSD(T)level of theory, provided a sufficiently large polarized basis set is used (cc-pVTZ). The MR-BWCCSD theory gives results of a somewhat lower accuracy, presumably because of the absence of T3 clusters in the cluster expansion.

  • Czech name

  • Czech description

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

Result continuities

  • 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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2003

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Collection of Czechoslovak Chemical Communications

  • ISSN

    0010-0765

  • e-ISSN

  • Volume of the periodical

    68

  • Issue of the periodical within the volume

    12

  • Country of publishing house

    CZ - CZECH REPUBLIC

  • Number of pages

    13

  • Pages from-to

    2309-2321

  • UT code for WoS article

  • EID of the result in the Scopus database