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

Abstract

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.

Authors:
; ; ; ORCiD logo; ORCiD logo
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1471772
Alternate Identifier(s):
OSTI ID: 1491750
Grant/Contract Number:  
SC0015997; SC0008688; FG02-17ER16362
Resource Type:
Journal Article: Published Article
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 115 Journal Issue: 41; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; bond energies; chemical reaction barriers; density functional theory; electronic structure; thermochemistry

Citation Formats

Wang, Ying, Verma, Pragya, Jin, Xinsheng, Truhlar, Donald G., and He, Xiao. Revised M06 density functional for main-group and transition-metal chemistry. United States: N. p., 2018. Web. doi:10.1073/pnas.1810421115.
Wang, Ying, Verma, Pragya, Jin, Xinsheng, Truhlar, Donald G., & He, Xiao. Revised M06 density functional for main-group and transition-metal chemistry. United States. https://doi.org/10.1073/pnas.1810421115
Wang, Ying, Verma, Pragya, Jin, Xinsheng, Truhlar, Donald G., and He, Xiao. 2018. "Revised M06 density functional for main-group and transition-metal chemistry". United States. https://doi.org/10.1073/pnas.1810421115.
@article{osti_1471772,
title = {Revised M06 density functional for main-group and transition-metal chemistry},
author = {Wang, Ying and Verma, Pragya and Jin, Xinsheng and Truhlar, Donald G. and He, Xiao},
abstractNote = {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.},
doi = {10.1073/pnas.1810421115},
url = {https://www.osti.gov/biblio/1471772}, journal = {Proceedings of the National Academy of Sciences of the United States of America},
issn = {0027-8424},
number = 41,
volume = 115,
place = {United States},
year = {2018},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at https://doi.org/10.1073/pnas.1810421115

Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

Figures / Tables:

Table 1 Table 1: Mean unsigned errors (MUE in kcal/mol) for the 411 energetic data remaining in AME418 after the TMD-BE7a subdatabase is removed, and average rank (AR) on ten subdatabases of AME418 as listed in SI Appendix, Table S4, except that TMBE30 is replaced by TML-BE23.a

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996


Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993


Generalized Kohn-Sham schemes and the band-gap problem
journal, February 1996


S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
journal, July 2011


MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
journal, February 2016


New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
journal, July 2014


Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988


Performance of Density Functionals for Activation Energies of Re-Catalyzed Organic Reactions
journal, January 2014


Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals
journal, January 2010


Assessment of DFT Methods for Computing Activation Energies of Mo/W-Mediated Reactions
journal, September 2015


Theoretical DFT study of homonuclear and binary transition-metal dimers
journal, January 2015


A new inhomogeneity parameter in density-functional theory
journal, August 1998


Trends in R−X Bond Dissociation Energies (R = Me, Et, i -Pr, t -Bu; X = H, CH 3 , OCH 3 , OH, F):  A Surprising Shortcoming of Density Functional Theory
journal, August 2005


A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006


Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999


A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
journal, January 2017


Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
journal, March 2018


Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003


New exchange-correlation density functionals: The role of the kinetic-energy density
journal, June 2002


A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993


Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
journal, January 2013


Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
journal, July 2017


Performance of Density Functionals for Activation Energies of Zr-Mediated Reactions
journal, October 2013


Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
journal, June 2005


Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
journal, January 2015


A novel form for the exchange-correlation energy functional
journal, July 1998


Development and assessment of new exchange-correlation functionals
journal, October 1998


Beyond the local-density approximation in calculations of ground-state electronic properties
journal, August 1983


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
journal, January 2008


Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions
journal, November 2011


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