BDE261: a comprehensive set of high-level theoretical bond dissociation enthalpies

The Journal of Physical Chemistry. a
Bun Chan, Leo Radom

Abstract

We have used the high-level W1w protocol to compile a comprehensive collection of 261 bond dissociation enthalpies (BDEs) for bonds connecting hydrogen, first-row and second-row p-block elements. Together they cover 45 bond types, and we term this the BDE261 set. We have used these benchmark values to assess the performance of computationally less demanding theoretical procedures, including density functional theory (DFT), double-hybrid DFT (DHDFT), and high-level composite procedures. We find that the M06-2X (DFT), ROB2-PLYP and DuT-D3 (DHDFT), and G3X(MP2)-RAD and G4(MP2)-6X (composite) procedures yield absolute BDEs with satisfactory to excellent accuracy. Overall, we recommend G4(MP2)-6X as an accurate and relatively cost-effective procedure for the direct computation of BDEs. One important finding is that the deviations for DFT and (especially) DHDFT procedures are often quite systematic. This allows an alternative approach to obtaining accurate absolute BDEs, namely, to evaluate accurate relative BDEs (RBDEs) using a computationally less demanding procedure, and to use these RBDEs in combination with appropriate and accurate reference BDEs to give accurate absolute BDEs. We recommend DuT-D3 for this purpose. For a still l...Continue Reading

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Citations

Mar 8, 2016·Journal of Chemical Theory and Computation·Bun ChanLeo Radom
May 27, 2017·Journal of Chemical Theory and Computation·Bun Chan
Jul 3, 2015·Journal of Computational Chemistry·Bun ChanLeo Radom
Oct 30, 2014·Organic & Biomolecular Chemistry·Johnny HioeHendrik Zipse
Jul 12, 2017·Journal of Computational Chemistry·Lakshmanan Sandhiya, Hendrik Zipse
Nov 20, 2018·Journal of Computational Chemistry·Bun Chan, Leo Radom
Jan 1, 2014·Scientific Data·Raghunathan RamakrishnanO Anatole von Lilienfeld
Feb 27, 2015·Journal of Computational Chemistry·Bun ChanKimihiko Hirao
Nov 20, 2016·Chemistry : a European Journal·Christof M Jäger, Anna K Croft
Mar 7, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Alexis Antoinette Ann DelgadoElfi Kraka
Oct 9, 2012·The Journal of Physical Chemistry. a·Ambili S MenonLeo Radom
Apr 11, 2015·The Journal of Physical Chemistry. a·Bun ChanLeo Radom
Aug 20, 2019·The Journal of Physical Chemistry. a·Hiromi NakaiKairi Nakamura
Nov 13, 2012·Journal of Chemical Theory and Computation·Bun Chan, Leo Radom
Mar 8, 2014·The Journal of Physical Chemistry. a·Kenneth B Wiberg, George A Petersson
Nov 12, 2013·Journal of Chemical Theory and Computation·Bun Chan, Leo Radom
Aug 25, 2021·The Journal of Physical Chemistry. a·Åke AnderssonVitali Zhaunerchyk
Jul 10, 2019·Journal of Chemical Theory and Computation·Bun ChanKrishnan Raghavachari
Jul 18, 2019·The Journal of Physical Chemistry. a·Dominique A Wappett, Lars Goerigk
Oct 6, 2021·Chemistry : a European Journal·Eva BlokkerF Matthias Bickelhaupt

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