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Cited by 14,648Advanced Chemical Physics StudiesCrystallography and molecular interactionsAdvanced Physical and Chemical Molecular Interactions

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

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Chai, Jeng-Da, Head-Gordon, Martin·2008·Physical Chemistry Chemical Physics
DOI 10.1039/b810189b
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Abstract

We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include empirical atom-atom dispersion corrections. The resulting functional, omegaB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, omegaB97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics it performs noticeably better. Relative to our previous functionals, such as omegaB97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.

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  • The range-separated hybrid ωB97XD correctly reproduces the experimentally realized polyynic geometry of C18 and has been reported to have the best performance among other functionals for the description of polyynic structures.

    “In this work we have chosen the use of the rangeseparated hybrid oB97XD 47 for the optimization of the C 2N (N = 3-14) molecules because it correctly reproduces the experimentally realized 18 polyynic geometry of C 18 and it has been reported to have the best performance among other functionals for the description of polyynic structures.48”

    From Induced magnetic field in sp-hybridized carbon rings: analysis of double aromaticity and antiaromaticity in cyclo[2 <i>N</i> ]carbon allotropes (2020) · cites this paper as [47]

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Authors
Chai, J.-D., & Head-Gordon, M.
Affiliations
  • University of California, Berkeley (US)
  • Lawrence Berkeley National Laboratory (US)
Corresponding author
Head-Gordon, Martin
ORCID
Chai, Jeng-Da
Venue
Physical Chemistry Chemical Physics
Publisher
Royal Society of Chemistry (RSC)
Published
2008
Volume
10
Issue
44
Pages
6615
ISSN
  • 1463-9076 (ISSN-L)
  • 1463-9084
DOI
10.1039/b810189b
OpenAlex
W28713913
Cited by
14,648
References
91
Citations by year
2026: 1379 · 2025: 1558 · 2024: 1459 · 2023: 1385 · 2022: 1336 · 2021: 1245 · 2020: 1079 · 2019: 934 · 2018: 795 · 2017: 735 · 2016: 661 · 2015: 563 · 2014: 548 · 2013: 403 · 2012: 296
FWCI
51.29
Type
journal article
Language
en
Open access
Locations
  • Physical Chemistry Chemical Physics (publishedVersion)
  • PubMed (publishedVersion)
  • OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
  • University of North Texas Digital Library (University of North Texas) (submittedVersion)
  • eScholarship (California Digital Library) (submittedVersion)
  • Lawrence Berkeley National Laboratory
Funders
U.S. Department of Energy
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Crystallography and molecular interactions
  • Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Keywords
dispersion correction, non-covalent interactions, thermochemistry, reaction kinetics, covalent interactions
MeSH terms
Computer Simulation, Electrons, Hydrogen Bonding, Models, Molecular, Quantum Theory, Thermodynamics

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