Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements,Li–F |
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| Authors: | Timothy Clark,Jayaraman Chandrasekhar,Gü nther W. Spitznagel,Paul Von Ragu Schleyer |
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| Affiliation: | Timothy Clark,Jayaraman Chandrasekhar,Günther W. Spitznagel,Paul Von Ragué Schleyer |
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| 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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