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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; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1471772
Alternate Identifier(s):
OSTI ID: 1491750
Grant/Contract Number:  
SC0015997; SC0008688; FG02-17ER16362
Resource Type:
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. doi:10.1073/pnas.1810421115.
Wang, Ying, Verma, Pragya, Jin, Xinsheng, Truhlar, Donald G., and He, Xiao. Thu . "Revised M06 density functional for main-group and transition-metal chemistry". United States. doi: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},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 41,
volume = 115,
place = {United States},
year = {2018},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 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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