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Do Double Hybrids Provide Accurate Chemical Shifts? A Benchmark Assessment of Density Functional Theory for Proton NMR
Júlia Aragon
USP - São Carlos
Now you could share with me your questions, observations and congratulations
Create a topic* Chemical shift predictions using DFT methods have been largely applied across the chemical sciences in structure elucidation or even reassignment;
* Only 2 previous publications have evaluated double-hybrid density functionals (DHDFs) for chemical shift predictions leading to mixed results;
* For DHDFs, no previous work has focused on a comprehensive analysis of a popular nuclide e.g., 1H or 13C;
* DHDFs evaluated for 1H NMR calculations showed no benefit over DFs from lower rungs, which represents an exception for the class of DHDFs as they are often recommended for their superior accuracy;
* Findings are supported by an extensive analysis of basis set convergence, geometry effects, use of up 200 individual proton chemical shifts including complex natural products, and so forth.
Sidney Ramos Santana
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.
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Marcelo Tavares
Hi Sidney, thanks for the comments. I'm already up so will take the note and Júlia can add later.
There are certainly other studies benchmarking various density functionals (DFs) for NMR chemical shifts, including more recent ones besides those you mentioned.
However, very few indeed included double-hybrid DFs (DHDFs, Rung 5) due to unavailability of codes able to handle these calculations. I believe that ours is only the third - other 2 mentioned in Julia's presentation. More importantly, though, ours is the first to show that currently available DHDFs aren't that great, hence, the title of the presentation and our recently published paper.
Cheers
Júlia Aragon
Hi prof Sidney, thank you so much for the reading recommendation. But as Marcelo precisely pointed, our goal was to compare the chemical shifts predicted with recently incorporated double hybrids in Orca and the other functionals.