Abstract
The recently introduced 3-21G split-valence basis sets for second-row elements have been supplemented with functionsof d-type symmetry. The resulting basis sets, termed 3-21G(*), are for use in conjuction with unsupplemented 3-21G representationsfor first-row elements. Equilibrium structures calculated by using 3-21G(*) are generally in good accord with available experimentaldata and are markedly improved over the corresponding 3-2 1 G level geometries, especially for hypervalent compounds andfor molecules incorporating bonds between two second-row elements. 3-21G(*) level normal-mode vibration frequencies,hydrogenation energies, and electric dipole moments are also generally but not always in better agreement with their respectiveexperimental quantities than are those obtained by using the unsupplemented 3-21G basis set. Overall, the 3-21G(*) basisset yields molecular properties that are uniformly close to those obtained with the much larger 6-31G* representation. The3-21G(*) basis set is still relatively compact and as such is generally applicable to molecules of moderate size.
Published Version
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