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Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10191333" target="_blank" >RIV/00216208:11310/13:10191333 - isvavai.cz</a>

  • Alternative codes found

    RIV/61388963:_____/13:00396173 RIV/61989592:15310/13:33148164

  • Result on the web

    <a href="http://dx.doi.org/10.1021/ct400036b" target="_blank" >http://dx.doi.org/10.1021/ct400036b</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/ct400036b" target="_blank" >10.1021/ct400036b</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

  • Original language description

    We evaluate the performance of the most widely used wave function, density functional theory, and semiempirical methods for the description of noncovalent interactions in a set of larger, mostly dispersion-stabilized noncovalent complexes (the L7 data set). The methods tested include MP2, MP3, SCS-MP2, SCS(MI)-MP2, MP2.5, MP2.X, MP2C, DFT-D, DFT-D3 (B3-LYP-D3, B-LYP-D3, TPSS-D3, PW6B95-D3, M06-2X-D3), and M06-2X, and semiempirical methods augmented with dispersion and hydrogen bonding corrections: SCC-DFTB-D, PM6-D, PM6-DH2, and PM6-3H4. The test complexes are the octadecane dimer, the guanine trimer, the circumcoronene center dot center dot center dot adenine dimer, the coronene dimer, the guanine-cytosine dimer, the circumcoronene center dot center dot center dot guanine-cytosine dimer, and an amyloid fragment trimer containing phenylalanine residues. The best performing method is MP2.5 with relative root-mean-square deviation (rRMSD) of 4%. It can thus be recommended as an alternati

  • 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

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2013

  • 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 Theory and Computation

  • ISSN

    1549-9618

  • e-ISSN

  • Volume of the periodical

    9

  • Issue of the periodical within the volume

    8

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    11

  • Pages from-to

    3364-3374

  • UT code for WoS article

    000323193500011

  • EID of the result in the Scopus database