All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

Physical nature of silane...carbene dimers revealed by state-of-the-art ab initio calculations

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F19%3A10404434" target="_blank" >RIV/00216208:11320/19:10404434 - isvavai.cz</a>

  • Result on the web

    <a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=yld6TgEHgq" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=yld6TgEHgq</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1002/jcc.26043" target="_blank" >10.1002/jcc.26043</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Physical nature of silane...carbene dimers revealed by state-of-the-art ab initio calculations

  • Original language description

    Using the SAPT2 + 3(CCD)delta MP2 method in complete basis set (CBS) limit, it is shown that the interactions in the recently studied silane...carbene dimers are mainly dispersive in nature. Consequently, slow convergence of dispersion energy also forces slow convergence of the interaction energy. Therefore, obtaining very accurate values requires extrapolation of the correlation part to the CBS limit. The most accurate values obtained at the CCSD(T)/CBS level of theory show that the studied silane...carbene dimers are rather weakly bound, with interaction energies ranging from about -1.9 to -1.3 kcal/mol. Comparing to CCSD(T)/CBS, it will be shown that SCS-MP2 and MP2C methods clearly underestimate and methods based on SAPT2+ and having some third-order corrections, as well as the MP2 method, overestimate values of interaction energies. Popular SAPT(DFT) method performs better than SCS-MP2 and MP2C; nevertheless, underestimation is still considerable. The underestimation is slightly quenched if third-order dispersion energy and its exchange counterpart is added to the SAPT(DFT). The closest value of CCSD(T)/CBS has been given by the SAPT2 + (3)(CCD)delta MP2 method in quadruple-zeta basis set. (c) 2019 Wiley Periodicals, Inc.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

  • Continuities

    R - Projekt Ramcoveho programu EK

Others

  • Publication year

    2019

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Journal of Computational Chemistry

  • ISSN

    0192-8651

  • e-ISSN

  • Volume of the periodical

    40

  • Issue of the periodical within the volume

    30

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    10

  • Pages from-to

    2643-2652

  • UT code for WoS article

    000483252000001

  • EID of the result in the Scopus database

    2-s2.0-85071038214