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Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

✍ Scribed by Binkley, J. Stephen; Pople, John A.; Hehre, Warren J.

Book ID: 111985895
Publisher: American Chemical Society
Year: 1980
Tongue: English
Weight: 977 KB
Volume: 102
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja00523a008

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Split-valence Gaussian 3-21SP and 4-22SP basis sets are presented for the ground states of the first-row elements of the Periodic Table . The total energies of the atoms calculated with the new basis sets are significantly lower than those obtained with the well-known 3-21G and 4-31G basis sets. Thi