articleTop 1% cited
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 · 1983 · Vol. 4(3) · pp. 294–301
Timothy Clark✉(Friedrich-Alexander-Universität Erlangen-Nürnberg)Jayaraman Chandrasekhar(Friedrich-Alexander-Universität Erlangen-Nürnberg)Günther W. Spitznagel(Friedrich-Alexander-Universität Erlangen-Nürnberg)Paul von Ragué Schleyer(Friedrich-Alexander-Universität Erlangen-Nürnberg)
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.
Advanced Chemical Physics StudiesX-ray Diffraction in CrystallographyInorganic Fluorides and Related CompoundsBasis (linear algebra)Basis setSet (abstract data type)IonBasis functionFunction (biology)AffinitiesChemistryMathematicsComputational chemistry
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References
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
The Journal of Chemical Physics · 1971 · 10,397 citations
Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
Journal of the American Chemical Society · 1980 · 3,850 citations
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