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B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
Abstract
The B3LYP method augmented with a damped empirical dispersion term (−f(R)C6/R6) is shown to yield structures and cohesive energies, for a representative set of molecular crystals, in excellent agreement with experimental data. Vibrational lattice modes of crystalline urea are also reported to be very close to experiment. The role of the damping function in scaling the dispersion contribution has been analyzed as well as the relevance of the BSSE in the prediction of structure and cohesive energy.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Cited by
Bučko, T., Hafner, J., Lebègue, S., & Ángyán, J. G. (2010) · The Journal of Physical Chemistry A · doi:10.1021/jp106469x · Cited by 1,121
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Wafer-scale two-dimensional semiconductors from printed oxide skin of liquid metals
Carey, B. J., Ou, J. Z., Clark, R. M., Berean, K. J., Zavabeti, A., Chesman, A. S. R., Russo, S. P., Lau, D. W. M., Xu, Z.-Q., Bao, Q., et al. (2017) · Nature Communications · doi:10.1038/ncomms14482 · Cited by 292
Ab Initio Thermodynamic Model for Magnesium Carbonates and Hydrates
Chaka, A. M., & Felmy, A. R. (2014) · The Journal of Physical Chemistry A · doi:10.1021/jp500271n · Cited by 79
Metadata
- Authors
- Civalleri, B., Zicovich-Wilson, C. M., Valenzano, L., & Ugliengo, P.
- Venue
- CrystEngComm
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2008
- Volume
- 10
- Issue
- 4
- Pages
- 405-410
- ISSN
- 1466-8033 (ISSN-L)
- OpenAlex
- W2008997084
- Cited by
- 918
- References
- 2
- FWCI
- 9.78
- Type
- journal article
- Language
- en
- Open access
- closed
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- Civalleri, B., Zicovich-Wilson, C. M., Valenzano, L., & Ugliengo, P. (2008). B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals. CrystEngComm. https://doi.org/10.1039/b715018k
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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.
