The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
Abstract
We analyze the error compensations that are responsible for the relatively good performance of the popular B3LYP/6-31G* model chemistry for molecular thermochemistry. We present the B3LYP-gCP-D3/6-31G* scheme, which corrects for missing London dispersion and basis set superposition error (BSSE) in a physically sound manner. Benchmark results for the general main group thermochemistry, kinetics, and noncovalent interactions set (GMTKN30) are presented. A detailed look is cast on organic reactions of several arenes with C(60), Diels-Alder reactions, and barriers to [4 + 3] cycloadditions. We demonstrate the practical advantages of the new B3LYP-gCP-D3/6-31G* scheme and show its higher robustness over standard B3LYP/6-31G*. B3LYP-gCP-D3/6-31G* is meant to fully substitute standard B3LYP/6-31G* calculations in the same black-box sense at essentially no increase in computational cost. The energy corrections are made available by a Web service ( http://www.thch.uni-bonn.de/tc/gcpd3 ) and by freely available software.
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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
Self-Consistent Equations Including Exchange and Correlation Effects
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Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Self-citationSelf-consistent molecular orbital methods. XX. A basis set for correlated wave functions
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Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
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Cited by
Goerigk, L., Hansen, A., Bauer, C., Ehrlich, S., Najibi, A., & Grimme, S. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp04913g · Cited by 1,894
Self-citationDispersion-Corrected Mean-Field Electronic Structure Methods
Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,621
Self-citationGrimme, S., Brandenburg, J. G., Bannwarth, C., & Hansen, A. (2015) · The Journal of Chemical Physics · doi:10.1063/1.4927476 · Cited by 927
Self-citationPescitelli, G., & Bruhn, T. (2016) · Chirality · doi:10.1002/chir.22600 · Cited by 600
Grimme, S., & Steinmetz, M. (2013) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp52293h · Cited by 326
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Metadata
- Authors
- Kruse, H., Goerigk, L., & Grimme, S.
- Venue
- The Journal of Organic Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-11-15
- Volume
- 77
- Issue
- 23
- Pages
- 10824-10834
- ISSN
- 0022-3263 (ISSN-L)
- 1520-6904
- OpenAlex
- W2078082523
- Cited by
- 590
- References
- 5
- FWCI
- 11.63
- Type
- journal article
- Language
- en
- Open access
- closed
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