Geometry optimization of organometallic complexes: A study of basis sets
โ Scribed by Rodney L. Williamson; Michael B. Hall
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 589 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
this study, an evaluation has been made of the performance of the minimal STO-3G and the extended 4-3 iG basis sets, and of the effect of the rigid monomer r&riction in the calculation of the relative proton affinities of the bases H2C0, CH&HO, and HCOOH. The best agreement between the computed and
An extensive investigation of the basis-set effect on the predicted geometry of the redox pair [ R U ( N H ~) ~] ~+ / ~+ is presented. Basis sets where the core electrons have been replaced with a relativistic core potential as well as all-electron basis sets were tested. Best agreement with observa
We mvestlgate the effect of bans set size, correlatton effects and mterplamu separation on the theoretical electronic structure of stacking complexes of para-and meta-hydroxyamhne wth formamidmmm cation, constructed as analogs for the complexes of 5-and C-hydroxytryptamme wth unidazohum cation
## Abstract Lรถwdin has formulated a useful criterion for testing the completeness of an expansion basis set. From this criterion one may obtain an __incompleteness coefficient__ for a truncated (finite) basis set. We have investigated the significance of this incompleteness coefficient for some of