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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
Author(s) -
Clark Timothy,
Chandrasekhar Jayaraman,
Spitznagel Günther W.,
Schleyer Paul Von Ragué
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040303
Subject(s) - basis (linear algebra) , basis set , set (abstract data type) , ion , basis function , function (biology) , affinities , chemistry , mathematics , computational chemistry , physics , geometry , computer science , mathematical analysis , quantum mechanics , stereochemistry , density functional theory , evolutionary biology , biology , programming language
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.