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Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
Abstract
The relatively small diffuse function‐augmented basis set, 3‐21+G, is shown to describe anion geometries and proton affinities adequately. The diffuse sp orbital exponents are recommended for general use to augment larger basis sets.
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Citations
Cited by
Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667
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Furness, J. W., Kaplan, A. D., Ning, J., Perdew, J. P., & Sun, J. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c02405 · Cited by 1,438
Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations
Rienstra-Kiracofe, J. C., Tschumper, G. S., Schaefer, H. F., Nandi, S., & Ellison, G. B. (2002) · Chemical Reviews · doi:10.1021/cr990044u · Cited by 1,258
Minimally augmented Karlsruhe basis sets
Zheng, J., Xu, X., & Truhlar, D. G. (2011) · Theoretical Chemistry Accounts · doi:10.1007/s00214-010-0846-z · Cited by 1,067
All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry
Alexandrova, A. N., Boldyrev, A. I., Zhai, H.-J., & Wang, L.-S. (2006) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.03.032 · Cited by 712
Metadata
- Authors
- Clark, T., Chandrasekhar, J., Spitznagel, G. W., & Schleyer, P. V. R.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1983-09
- Volume
- 4
- Issue
- 3
- Pages
- 294-301
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2164318957
- Cited by
- 7,224
- References
- 0
- FWCI
- 11.79
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F. https://app.cochat.ai/papers/10.1002/jcc.540040303
- The paper
- Clark, T., Chandrasekhar, J., Spitznagel, G. W., & Schleyer, P. V. R. (1983). Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F. Journal of Computational Chemistry. https://doi.org/10.1002/jcc.540040303
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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