Molecular orbital theory of the properties of inorganic and organometallic compounds. 3. STO-3G basis sets for first- and second-row transition metals

✍ Scribed by William J. Pietro; Warren J. Hehre

• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 739 KB
• Volume: 4
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540040215

✦ Synopsis

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 that previously noted for main-group compounds, most trends and many subtle features in geometries are reproduced.