On the evaluation of the geometrical factors utilized in ligand polarization calculations
β Scribed by Teodoro Meruane; Roberto Acevedo
- Publisher
- Springer
- Year
- 1983
- Tongue
- English
- Weight
- 451 KB
- Volume
- 62
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
Geometrical parameters for pyridine have been calculated using the 6-31G, 6-31G\*(5D), 6-31G\*\*(6D), and 6-31G(2 x 6D) basis sets. Comparisons are made with a microwave substitution structure and with results of other ab initio calculations reported in the literature. Particular attention is paid t
The geometrical parameters for benzene, fluorobenzene, and cyanobenzene have been calculated using the 6-31G\*(5D) and 6-31G\*\* basis sets, and, in addition, the 6-31 + G\*(5D) basis set in the case of fluorobenzene. Compared to previous results obtained using the 6-31G basis set there are minor ch