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Valence and correlated basis sets for the first-row transition atoms from Sc to Zn

✍ Scribed by Takeshi Noro; Masahiro Sekiya; Toshikatsu Koga; Hisashi Matsuyama


Publisher
Springer
Year
2000
Tongue
English
Weight
109 KB
Volume
104
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Accurate small split-valence 3-21SP and
✍ Alexander V. Mitin; Gerhard Hirsch; Robert J. Buenker πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 524 KB

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