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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| Format: | Article |
| Language: | English |
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Elsevier
2019-12-01
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| Series: | Data in Brief |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352340919311138 |