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Second row molecular orbital calculations. Minimal and minimal + 3d basis calculations on second row diatomics

✍ Scribed by Fred J. Marsh; Mark S. Gordon


Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
518 KB
Volume
45
Category
Article
ISSN
0009-2614

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Molecular orbital theory of the properti
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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