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Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Cu Complexes
Heats of formation for nine complexes of the form CuX(n) (X = Cu, H, O, OH, S, F, F(2), Cl, Cl(2)) were calculated using the CCSD and CCSD(T) coupled cluster methods with the 6-31G** and TZVP basis sets as well as the LANL2DZ basis set/pseudopotential on Cu with both the 6-31G** and TZVP basis sets...
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| Hauptverfasser: | , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2009
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2885807/ https://ncbi.nlm.nih.gov/pubmed/20556234 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/00268970902953596 |
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