The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics
Open accessAbstract
Significance: Local exchange−correlation functionals, which depend on the local spin densities, their gradients, and the local spin-specific kinetic energy densities, have been widely used for electronic structure calculations in both chemistry and physics, owing to their computational efficiency in plane wave codes and for large molecules and to their relatively high accuracy for transition metals and other inherently multiconfigurational systems. Minnesota 2006 local functional (M06-L) has proven to be one of the most accurate local functionals currently available, but it has room for improvement with regard to numerical stability and overall accuracy. Here we present a revised M06-L functional, named revM06-L, which gives both smoother potential energy curves and improved overall accuracy, especially for chemical reaction barrier heights, noncovalent interactions, and solid-state physics.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Cited by
Recent developments in the general atomic and molecular electronic structure system
Barca, G. M. J., Bertoni, C., Carrington, L., Datta, D., De Silva, N., Deustua, J. E., Fedorov, D. G., Gour, J. R., Gunina, A. O., Guidez, E., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0005188 · Cited by 1,443
B97-3c: A revised low-cost variant of the B97-D density functional method
Brandenburg, J. G., Bannwarth, C., Hansen, A., & Grimme, S. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5012601 · Cited by 760
Status and Challenges of Density Functional Theory
Verma, P., & Truhlar, D. G. (2020) · Trends in Chemistry · doi:10.1016/j.trechm.2020.02.005 · Cited by 429
Self-citationDensity Functional Theory for Electrocatalysis
Liao, X., Lu, R., Xia, L., Liu, Q., Wang, H., Zhao, K., Wang, Z., & Zhao, Y. (2022) · ENERGY & ENVIRONMENTAL MATERIALS · doi:10.1002/eem2.12204 · Cited by 420
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Metadata
- Authors
- Wang, Y., Jin, X., Yu, H. S., Truhlar, D. G., & He, X.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2017-07-24
- Volume
- 114
- Issue
- 32
- Pages
- 8487-8492
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2738895642
- Cited by
- 222
- References
- 2
- FWCI
- 12.27
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics. https://app.cochat.ai/papers/10.1073/pnas.1705670114
- The paper
- Wang, Y., Jin, X., Yu, H. S., Truhlar, D. G., & He, X. (2017). Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.1705670114
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
