Triad-ate-type-complexes

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-111

This dataset derived results are published in:

Manuscript title: Exploring the role of coinage metallates in trifluoromethylation: a combined experimental and theoretical study

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201900496

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegI-negaMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM06SDD-11.5726270541; Eh
thumbnail.jpegNMe4Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G(d,p)-214.093582988; Eh
thumbnail.jpegPhIMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-242.860981882; Eh
thumbnail.jpegPhCF3Mudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G(d,p)-569.029781789; Eh
thumbnail.jpegPhI-rad-negMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06SDD; 6-31+G(d,p)-242.964613548; Eh
thumbnail.jpegPh-radMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM066-31+G(d,p)-231.388259783; Eh
thumbnail.jpegDMFMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G(d,p)-248.371944771; Eh
thumbnail.jpegI1-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-872.633539905; Eh
thumbnail.jpegI2-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-1115.49361201; Eh
thumbnail.jpegI3-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-546.547210628; Eh
thumbnail.jpegI4-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-783.341498271; Eh
thumbnail.jpegI5-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-1026.19976515; Eh
thumbnail.jpegI6-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-457.252275401; Eh
thumbnail.jpegI7-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD-220.460056006; Eh
thumbnail.jpegI8-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-789.400984129; Eh
thumbnail.jpegI9-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM06SDD; 6-31+G(d,p)-789.393375945; Eh
thumbnail.jpegI11-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06SDD; 6-31+G(d,p)-872.449143083; Eh
thumbnail.jpegI12-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06SDD; 6-31+G(d,p)-546.333606506; Eh
thumbnail.jpegI13-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06SDD; 6-31+G(d,p)-783.090432082; Eh
thumbnail.jpegI14-CuMudarra, Ángel LuísGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06SDD; 6-31+G(d,p)-884.049823702; Eh
Collection's Items (Sorted by in order): 1 to 20 of 56
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