Abstract
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
Basis (linear algebra)Basis setSet (abstract data type)IonBasis functionFunction (biology)AffinitiesChemistryMathematicsComputational chemistryPhysicsGeometryComputer scienceMathematical analysisQuantum mechanicsStereochemistryDensity functional theory
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Publication Info
- Year
- 1983
- Type
- article
- Volume
- 4
- Issue
- 3
- Pages
- 294-301
- Citations
- 6930
- Access
- Closed
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Cite This
Timothy Clark,
Jayaraman Chandrasekhar,
Günther W. Spitznagel
et al.
(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
, 4
(3)
, 294-301.
https://doi.org/10.1002/jcc.540040303
Identifiers
- DOI
- 10.1002/jcc.540040303