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Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences
Abstract
[structure: see text] Several DFT methods were found to be unreliable for computing hydrocarbon isomer energy differences. The errors grow with system size up to 20 kcal mol(-1) for the relative energies of the (CH)12 isomers; octahedrane is the most stable (CH)12 hydrocarbon. While DFT geometries generally are good, problems arise for structures with single bonds only, especially for small rings. We recommend the use of higher level, non-DFT energy single points computed at DFT-optimized structures.
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Cited by
Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320
Metadata
- Authors
- Schreiner, P. R., Fokin, A. A., Pascal, & de Meijere, A.
- Venue
- Organic Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-07-27
- Volume
- 8
- Issue
- 17
- Pages
- 3635-3638
- ISSN
- 1523-7052 (ISSN-L)
- 1523-7060
- OpenAlex
- W1982044891
- Cited by
- 307
- References
- 0
- FWCI
- 24.91
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences. https://app.cochat.ai/papers/10.1021/ol0610486
- The paper
- Schreiner, P. R., Fokin, A. A., Pascal, & de Meijere, A. (2006). Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences. Organic Letters. https://doi.org/10.1021/ol0610486
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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.
