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CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43902535" target="_blank" >RIV/60461373:22340/16:43902535 - isvavai.cz</a>

  • Alternative codes found

    RIV/68378271:_____/16:00462941

  • Result on the web

    <a href="http://dx.doi.org/10.1063/1.4941055" target="_blank" >http://dx.doi.org/10.1063/1.4941055</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1063/1.4941055" target="_blank" >10.1063/1.4941055</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals

  • Original language description

    A comparative study of the lattice energy calculations for a data set of 25 molecular crystals is performed using an additive scheme based on the individual energies of up to four-body interactions calculated using the coupled clusters with iterative treatment of single and double excitations and perturbative triples correction (CCSD(T)) with an estimated complete basis set (CBS) description. The CCSD(T)/CBS values on lattice energies are used to estimate sublimation enthalpies which are compared with critically assessed and thermodynamically consistent experimental values. The average absolute percentage deviation of calculated sublimation enthalpies from experimental values amounts to 13% (corresponding to 4.8 kJ mol(-1) on absolute scale) with unbiased distribution of positive to negative deviations. As pair interaction energies present a dominant contribution to the lattice energy and CCSD(T)/CBS calculations still remain computationally costly, benchmark calculations of pair interaction energies defined by crystal parameters involving 17 levels of theory, including recently developed methods with local and explicit treatment of electronic correlation, such as LCC and LCC-F12, are also presented. Locally and explicitly correlated methods are found to be computationally effective and reliable methods enabling the application of fragment-based methods for larger systems.

  • 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

    <a href="/en/project/GA15-07912S" target="_blank" >GA15-07912S: New 2D layered chalcogenides thin films and 3D nanostructures: Synthesis and characterization</a><br>

  • Continuities

    S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2016

  • 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 Chemical Physics

  • ISSN

    0021-9606

  • e-ISSN

  • Volume of the periodical

    144

  • Issue of the periodical within the volume

    6

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    15

  • Pages from-to

    064505

  • UT code for WoS article

    000371607800023

  • EID of the result in the Scopus database

    2-s2.0-84958780765