Which is the performance of BP86 functional in DFT calculations in evaluation of hydrogen bond energies and lengths?

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Oleg Gromov

DFT is in general poor choice for intermolecular interactions to my mind

Sirous Yourdkhani

Dear Daria,

There is no specific answer to your question. Generally current functionals are having problem with long-range part of dispersion. One task you can do is to select one of your system and compare the results (geometrically and energetically) from BP86 with some correlated method results for instance from CCSD(T) the best one as reference. If it is not possible to have CCSD(T) results you can try to compare BP86 with SCS-MP2, SOS-MP2, or MP2C, but is should be kept in mind that the basis should be the same. Another task can be done is to rely on benchmark results for your system. You can see them for instance,

Best wishes,

Sirous

http://dx.doi.org/10.1021/ct400818v

http://dx.doi.org/10.1002/jcc.23263

http://dx.doi.org/10.1002/jcc.23539

http://dx.doi.org/10.1002/jcc.21759

http://dx.doi.org/10.1021/ct401111c

Saba Niaz

if u r working on hydrogen bonds i suggest u 2 use mp2 as the functional for predicting h2 bond length.

hope ur problem is solved .

Daria Tombolelli

Unluckly I can't change functional and even less method.

I would just need to have a general idea about the performance of different functionals in predicting energetics of Hbond and accuracy on the description of the electronic distribution on the atoms involved.

if u want accuracy go with mp2 , if u cant change functional go with the functional that ur using

good luck

Anup Kumar Singh

Hi,

You can use following basic sets:

Basic set: Mp2/cc-pVTZ

Basic set: CCSD(T)/aug-cc-pVQZ

Basic set: CCSD(T)/cc-pVQZ

Sarah Bernart

Article A benchmark database for adsorption bond energies to transit...

Article Quantum Chemical Modeling of Zeolite-Catalyzed Methylation R...

https://doi.org/10.1002/ange.200600448

Dear Dalia,

Maybe this could help to your answer.

All papers I read used either B3-LYP or PBE with a correction of D2 or D3. I used BP86, too, and there was a small difference into worse results in the description of zeolites deprotonation and adsorption of alkenes than with B3-LYP.

Greetings from Karlsruhe,

Sarah