A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories
✍ Scribed by Pereira, Douglas Henrique; Ducati, Lucas Colucci; Rittner, Roberto; Custodio, Rogério
- Book ID
- 125350991
- Publisher
- Springer-Verlag
- Year
- 2014
- Tongue
- English
- Weight
- 774 KB
- Volume
- 20
- Category
- Article
- ISSN
- 1610-2940
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📜 SIMILAR VOLUMES
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
Cl calculations for the Swan and Fox-Henberg band intenutles III C2 are reported and excellent agreement with euperimental values is found. The X IReI' values vary strongly with bond drstance and in ~ertarn C;IWS az~ found to depend ng-ruticantl~ on the length of the Cl eupmslon.