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ISSN: 2965-5900
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Anais do Simpósio Brasileiro de Química Teórica
Proceedings of the XXI Brazilian Symposium on Theoretical Chemistry - Vol. 1 2021

ISSN: 2965-5900
  • English
  • Portuguese, Brazil
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USP - São Carlos

Júlia Aragon

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Papers 1Topics 1
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    double-hybrid density functionals

    Publication: Do Double Hybrids Provide Accurate Chemical Shifts? A Benchmark Assessment of Density Functional Theory for Proton NMR

    Dear Julia.

    Congratulations for your presentation and paper.

    However, in 2016, Enrico Benassi published a similar benchmarking in:

    "Benchmarking of density functionals for a soft but accurate prediction and assignment of 1H and 13C NMR chemical shifts in organic and biological molecules"
    by Enrico Benassi
    Journal of Computational Chemistry, Volume 38, Issue 2, p. 87-92
    https://dx.doi.org/10.1002/jcc.24521

    In that, he presented the two hybrid generalized-gradient approximation density functionals, WC04 and WP04, optimized for the prediction of 13C and 1H chemical shifts with equivalent errors. 

    More information about it:

    "Hybrid Density Functional Methods Empirically Optimized for the Computation of 13C and 1H Chemical Shifts in Chloroform Solution"
    by Keith W. Wiitala, Thomas R. Hoye, and Christopher J. Cramer
    J. Chem. Theory Comput. 2006, Volume 2, Issue 4, p. 1085–1092
    https://doi.org/10.1021/ct6001016

    So I would like to suggest that you take a look in these papers.
    Best Regards.

    View discussion

Co-authors (4)

  • Ataualpa Braga

    7 publications

  • Marcelo Tavares

    1 publication

  • David Wilson

    1 publication

  • Cristina Barboza

    1 publication

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