Electronic Elements Governing the Binding of Small Molecules to a [Fe]-Hydrogenase Mimic
β Scribed by Wodrich, Matthew D.; Hu, Xile
- Book ID
- 120193982
- Publisher
- John Wiley and Sons
- Year
- 2013
- Tongue
- English
- Weight
- 558 KB
- Volume
- 2013
- Category
- Article
- ISSN
- 1434-1948
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π SIMILAR VOLUMES
The senior computational author (MBH) regrets that an undetected coding error resulted in errors for the overall exothermicity of the reactions reported in this paper. This error is purely numerical and does not affect the qualitative aspects or the chemistry reported and discussed in this paper. Th
Calculations including electron correlation have been performed for the PdlN2 molecule. Geometry optimizations of different structures of this system were performed to find out if N1 is molecularly or dissociatively bound to Pd2. Two structures were found to be almost equally stable with calculated