The DOI matches its Crossref record; 28 of the 28 references it cites were found in a registry or an index.
How Accurate Are DFT Treatments of Organic Energies?
Open accessAbstract
Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine density functionals, compared by computing the bond separation energies of 72 illustrative hydrocarbons with available experimental data, reveals that only Zhao and Truhlar's recently proposed M05-2X functional, with a 2.13 kcal/mol average deviation from experiment, performs satisfactorily. B3LYP and other functionals show larger deviations.
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Cites
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Cited by
Quantum chemistry structures and properties of 134 kilo molecules
Ramakrishnan, R., Dral, P. O., Rupp, M., & von Lilienfeld, O. A. (2014) · Scientific Data · doi:10.1038/sdata.2014.22 · Cited by 1,966
Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules
Tirado-Rives, J., & Jorgensen, W. L. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct700248k · Cited by 1,742
Zhao, Y., & Truhlar, D. G. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct800246v · Cited by 1,200
Progress and Challenges in the Calculation of Electronic Excited States
González, L., Escudero, D., & Serrano‐Andrés, L. (2012) · ChemPhysChem · doi:10.1002/cphc.201100200 · Cited by 429
Localized high concentration electrolyte behavior near a lithium–metal anode surface
Zheng, Y., Soto, F. A., Ponce, V., Seminario, J. M., Cao, X., Zhang, J.-G., & Balbuena, P. B. (2019) · Journal of Materials Chemistry A · doi:10.1039/c9ta08935g · Cited by 123
Metadata
- Authors
- Wodrich, M. D., Corminboeuf, C., Schreiner, P. R., Fokin, A. A., & Schleyer, P. V. R.
- Venue
- Organic Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-04-07
- Volume
- 9
- Issue
- 10
- Pages
- 1851-1854
- ISSN
- 1523-7052 (ISSN-L)
- 1523-7060
- OpenAlex
- W2015358981
- Cited by
- 268
- References
- 28
- FWCI
- 21.80
- Type
- journal article
- Language
- en
- Open access
- green
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