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Density functional theory calculated data of different electronic states and bond stretch isomers of tris(trifluoroacetylacetonato)-manganese(III)
In this data article, using density functional theory calculations, it is shown that in the gas phase, free from crystal packing effects, different elongation and compression Jahn-Teller geometries of fac and mer tris(trifluoroacetylacetonato)-manganese(III) are possible. A careful construction of i...
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| Izdano u: | Data Brief |
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| Glavni autor: | |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Elsevier
2019
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6864354/ https://ncbi.nlm.nih.gov/pubmed/31763410 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.dib.2019.104758 |
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