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Cited by 2,082

The DOI matches its Crossref record; 12 of the 12 references it cites were found in a registry or an index.

6-31G* basis set for atoms K through Zn

Rassolov, Vitaly A., Pople, John A., Ratner, Mark A., Windus, Theresa L.·1998·The Journal of Chemical Physics
DOI 10.1063/1.476673
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Abstract

Medium basis sets based upon contractions of Gaussian primitives are developed for the third-row elements K through Zn. The basis functions generalize the 6-31G and 6-31G* sets commonly used for atoms up to Ar. They use six primitive Gaussians for 1s, 2s, 2p, 3s, and 3p orbitals, and a split-valence pair of three and one primitives for valence orbitals, which are 4s and 5p for atoms K and Ca, and 4s, 4p, and 3d for atoms Sc through Zn. A 6-31G* set is formed by adding a single set of Gaussian polarization functions to the 6-31G set. They are Cartesian d-functions for atoms K and Ca, and Cartesian f-functions for atoms Sc through Zn. Comparison with experimental data shows relatively good agreement with bond lengths and angles for representative vapor-phase metal complexes.

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Show all 12 references

Research works printed but not linked: 10

  1. 1987, J. Comput. Chem., 8, 867
  2. 1996, J. Chem. Phys., 104, 6278, 10.1063/1.471288 · doi:10.1063/1.471288
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  4. 1994, J. Phys. Chem., 98, 9498, 10.1021/j100089a023 · doi:10.1021/j100089a023
  5. 1994, J. Chem. Phys., 101, 6810, 10.1063/1.468309 · doi:10.1063/1.468309
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  7. 1982, J. Chem. Phys., 77, 3571, 10.1063/1.444258 · doi:10.1063/1.444258
  8. 1973, J. Chem. Phys., 58, 826, 10.1063/1.1679281 · doi:10.1063/1.1679281
  9. 1975, Inorg. Chim. Acta, 13, 113, 10.1016/S0020-1693(00)90185-3 · doi:10.1016/s0020-1693(00)90185-3
  10. 1974, J. Mol. Struct., 22, 466, 10.1016/0022-2860(74)85017-9 · doi:10.1016/0022-2860(74)85017-9

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Metadata

Authors
Rassolov, V. A., Pople, J. A., Ratner, M. A., & Windus, T. L.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
1998-07-22
Volume
109
Issue
4
Pages
1223-1229
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.476673
OpenAlex
W2067011309
Cited by
2,082
References
12
FWCI
8.83
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: 6-31G* basis set for atoms K through Zn. https://app.cochat.ai/papers/10.1063/1.476673
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Rassolov, V. A., Pople, J. A., Ratner, M. A., & Windus, T. L. (1998). 6-31G* basis set for atoms K through Zn. The Journal of Chemical Physics. https://doi.org/10.1063/1.476673

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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