Revised M06 density functional for main-group and transition-metal chemistry

Proceedings of the National Academy of Sciences of the United States of America
Ying WangXiao He

Abstract

We present a hybrid metageneralized-gradient-approximation functional, revM06, which is based on adding Hartree-Fock exchange to the revM06-L functional form. Compared with the original M06 suite of density functionals, the resulting revM06 functional has significantly improved across-the-board accuracy for both main-group and transition-metal chemistry. The revM06 functional improves on the M06-2X functional for main-group and transition-metal bond energies, atomic excitation energies, isomerization energies of large molecules, molecular structures, and both weakly and strongly correlated atomic and molecular data, and it shows a clear improvement over M06 and M06-2X for noncovalent interactions, including smoother potential curves for rare-gas dimers. The revM06 functional also predicts more accurate results than M06 and M06-2X for most of the outside-the-training-set test sets examined in this study. Therefore, the revM06 functional is well-suited for a broad range of chemical applications for both main-group and transition-metal elements.

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Citations

Apr 24, 2020·The Journal of Chemical Physics·Giuseppe M J BarcaMark S Gordon
Jun 12, 2020·Nature Communications·Alexander S MikherdovVadim Yu Kukushkin
Feb 17, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Fiona L KearnsH Lee Woodcock
Apr 4, 2020·The Journal of Chemical Physics·Shuhang J LiDonald G Truhlar
Jan 19, 2020·Proceedings of the National Academy of Sciences of the United States of America·Ying WangXiao He
Feb 11, 2021·Journal of Computational Chemistry·Fernando Jiménez-GrávalosAlexander S Novikov
Feb 19, 2021·Journal of Chemical Theory and Computation·Susi LehtolaDage Sundholm
May 7, 2021·The Journal of Physical Chemistry. a·Srimukh Prasad Veccham, Martin Head-Gordon
May 25, 2021·Journal of the American Chemical Society·Bo LongDonald G Truhlar
Jun 18, 2021·Journal of Chemical Theory and Computation·Dihua Wu, Donald G Truhlar
Jul 17, 2021·The Journal of Chemical Physics·Subrata JanaPrasanjit Samal
Jul 31, 2021·European Biophysics Journal : EBJ·Denis BaronasDaumantas Matulis
Mar 29, 2019·Journal of Chemical Theory and Computation·Juan Sanz Garcı ACarlo Adamo
May 27, 2020·Journal of Chemical Information and Modeling·Zhengdan ZhuWeiliang Zhu
Dec 5, 2019·The Journal of Physical Chemistry. a·Karina Portillo-CortezGuillermo Santana
Jul 1, 2020·Journal of Chemical Theory and Computation·Srimukh Prasad Veccham, Martin Head-Gordon
Feb 2, 2019·The Journal of Physical Chemistry. a·Pragya VermaDonald G Truhlar
Nov 13, 2020·The Journal of Physical Chemistry. a·Junwei Lucas BaoDonald G Truhlar
Sep 3, 2021·The Journal of Chemical Physics·Evgeny EpifanovskyAnna I Krylov
Sep 28, 2021·Journal of Chemical Theory and Computation·Pavlo GolubJiri Brabec
Dec 1, 2021·Organic & Biomolecular Chemistry·B Andes HessLidia Smentek
Dec 23, 2021·Science Advances·Nitant GuptaBoris I Yakobson

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