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Molecular orbital theory of the properties of inorganic and organometallic compounds. 2. STO-NG basis sets for fourth-row main-group elements

โœ Scribed by Pietro, William J.; Blurock, Edward S.; Hout, Robert F.; Hehre, Warren J.; DeFrees, Douglas J.; Stewart, Robert F.


Book ID
120965186
Publisher
American Chemical Society
Year
1981
Tongue
English
Weight
606 KB
Volume
20
Category
Article
ISSN
0020-1669

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Molecular orbital theory of the properti
โœ William J. Pietro; Warren J. Hehre ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 739 KB

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