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

Journal Article · · Proceedings of the National Academy of Sciences of the United States of America
 [1];  [2];  [3]; ORCiD logo [2]; ORCiD logo [4]
  1. East China Normal Univ., Shanghai (China). School of Chemistry and Molecular Engineering, State Key Lab. of Precision Spectroscopy, and Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development
  2. Univ. of Minnesota, Minneapolis, MN (United States). Minnesota Supercomputing Inst., Dept. of Chemistry, Chemical Theory Center, Nanoporous Materials Genome Center
  3. East China Normal Univ., Shanghai (China). School of Chemistry and Molecular Engineering, State Key Lab. of Precision Spectroscopy, and Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development
  4. East China Normal Univ., Shanghai (China). School of Chemistry and Molecular Engineering, State Key Lab. of Precision Spectroscopy, and Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development; New York Univ. Shanghai, Shanghai (China). NYU-ECNU Center for Computational Chemistry
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Here, we present a new hybrid meta-GGA functional, revM06, which is based on adding Hartree-Fock exchange to the revM06-L functional form. As compared to the original M06 suite of density functionals, the resulting revM06 functional has significantly improved across-the-broad 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 correlated 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.

Research Organization:
Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
Grant/Contract Number:
SC0008688; FG02-17ER16362; SC0015997
OSTI ID:
1471772
Alternate ID(s):
OSTI ID: 1491750; OSTI ID: 2311180
Journal Information:
Proceedings of the National Academy of Sciences of the United States of America, Vol. 115, Issue 41; ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 131 works
Citation information provided by
Web of Science

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Cited By (5)

Multistep Reaction Pathway for CO 2 Reduction on Hydride‐Capped Si Nanosheets journal December 2019
The halogen bond with isocyano carbon reduces isocyanide odor journal June 2020
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2 Σ + state of OH by molecular hydrogen journal September 2019
M06-SX screened-exchange density functional for chemistry and solid-state physics journal January 2020
The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations journal February 2019

Figures / Tables (40)

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
bond energies
chemical reaction barriers
density functional theory
electronic structure
thermochemistry