Al(x)Cr(y)_Keggin_oxos

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-23

This dataset derived results are published in:

Manuscript title: Crystallizing Elusive Chromium Polycations.

Journal: Chem

DOI: 10.1016/j.chempr.2016.11.006

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Zn2Al12 Al12Zn2Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-20.64036361; Eh
thumbnail.jpeg/ZnAl12 ZnAl12Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-19.34891592; Eh
thumbnail.jpeg/Al6Cr6_models/Cr1_2_3 Cr1_2_3Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33167715; Eh
thumbnail.jpeg/Al6Cr6_models/Cr2_2_2 Cr2_2_2Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33337025; Eh
thumbnail.jpeg/Al6Cr6_models/Cr2_1_3 Cr2_1_3Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.32885507; Eh
thumbnail.jpeg/Al6Cr6_models/Cr2_0_4 Cr2_0_4Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.32419478; Eh
thumbnail.jpeg/Al6Cr6_models/Cr1_3_2 Cr1_3_2Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33224762; Eh
thumbnail.jpeg/Al6Cr6_models/Cr3_3_0 Cr3_3_0Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33988053; Eh
thumbnail.jpeg/Al6Cr6_models/Cr0_2_4 Cr_0_2_4Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.32651486; Eh
thumbnail.jpeg/Al6Cr6_models/Cr0_3_3 Cr0_3_3Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33044465; Eh
thumbnail.jpeg/Al6Cr6_models/Cr0_0_6 Cr0_0_6Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.31547779; Eh
thumbnail.jpeg/Al6Cr6_models/Cr0_1_5 Cr0_1_5Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.32094304; Eh
thumbnail.jpeg/Al6Cr6_models/Cr3_0_3 Cr3_0_3Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33017311; Eh
thumbnail.jpeg/Al6Cr6_models/Cr2_3_1 Cr2_3_1cBandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33726434; Eh
thumbnail.jpeg/Al6Cr6_models/Cr2_3_1 Cr2_3_1bBandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33755011; Eh
thumbnail.jpeg/Al6Cr6_models/Cr2_3_1 Cr2_3_1aBandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33753091; Eh
thumbnail.jpeg/Al6Cr6_models/Cr1_0_5 Cr1_0_5Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.31988896; Eh
thumbnail.jpeg/Al6Cr6_models/Cr3_1_2 Cr3_1_2Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33497243; Eh
thumbnail.jpeg/Al6Cr6_models/Cr1_1_4 Cr1_1_4Bandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.32353328; Eh
thumbnail.jpeg/Al6Cr6_models/Cr3_2_1 Cr3_2_1dBandeira, NunoADF; 2013; 01Geometry optimizationDFTTZP-21.33799241; Eh
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