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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Detalles Bibliográficos
Autor principal: Conradie, Jeanet
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2019
Materias:
Chemistry
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

Internet

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

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