Regression formulae for ab initio and density functional calculated chemical shifts
β Scribed by N. J. R. Eikema Hommes; Timothy Clark
- Book ID
- 106239552
- Publisher
- Springer-Verlag
- Year
- 2005
- Tongue
- English
- Weight
- 300 KB
- Volume
- 11
- Category
- Article
- ISSN
- 1610-2940
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π SIMILAR VOLUMES
A combination of ab initio effective-core potentials and sum-over-states density functional perturbation theory has been used to calculate 13C NMR chemical shifts in a series of transition-metal organometallic complexes, up to and including sixth-period species. Thus, for the first time both electro
## Abstract For Abstract see ChemInform Abstract in Full Text.
## Abstract A systematic theoretical investigation on a series of dimeric complexes formed between some halocarbon molecules and electron donors has been carried out by employing both __ab initio__ and density functional methods. Full geometry optimizations are performed at the MollerβPlesset secon