Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
- 1 September 1983
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 4 (3) , 294-301
- https://doi.org/10.1002/jcc.540040303
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.Keywords
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