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Method and Basis Set Analysis of Oxorhenium(V) Complexes for Theoretical Calculations
A variety of method and basis set combinations has been evaluated for monooxorhenium(V) complexes with N, O, P, S, Cl, and Se donor atoms. The geometries and energies obtained are compared to both high-level computations and literature structures. These calculations show that the PBE0 method outperf...
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| Hlavní autoři: | , , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2012
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3472434/ https://ncbi.nlm.nih.gov/pubmed/23087847 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.comptc.2012.07.039 |
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