Critical role of the correlation functional in DFT descriptions of an agostic niobium complex
In previous studies of the agostic bonding in TpMe2NbCl(R′ CCR″)(R), we have made use of a hybrid QM/MM protocol (B3LYP:UFF) where the QM partition ([Nb(Cl)(iPr)(HCCH)-(NHCH2)3] +) was rather small, but the optimized structures were nevertheless in apparently good agreement with experiment. In attem...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2007
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