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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6864354/ https://www.ncbi.nlm.nih.gov/pubmed/31763410 http://dx.doi.org/10.1016/j.dib.2019.104758 |