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Gaussian-1 theory of molecular energies for second-row compounds

โœ Scribed by Curtiss, Larry A.; Jones, Christopher; Trucks, Gary W.; Raghavachari, Krishnan; Pople, John A.


Book ID
120426192
Publisher
American Institute of Physics
Year
1990
Tongue
English
Weight
991 KB
Volume
93
Category
Article
ISSN
0021-9606

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STO-3G minimal basis sets for first-and second-row transition metals have been formulated and applied to the calculation of equilibrium geometries for a variety of inorganic systems, metal carbonyls, and organometallic compounds. While the overall level of agreement with experiment is not as good as