Sc2O@Td(19151)-C76: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

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This dataset derived results are published in:

Manuscript title: Sc2O@Td(19151)-C76: Hindered Cluster Motion inside a Tetrahedral Carbon Cage Probed by Crystallographic and Computational Studies

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201500904

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegUV-vis-NIR_of_Sc2O@Td(2)-C76Abella, LauraADF; 2012; 01Single pointDFTTZP; TZ2P-
thumbnail.jpegFrequencies_of_Sc2O@Td(2)-C76Abella, LauraADF; 2012; 01Single point MinimumDFTTZP; TZ2P-
thumbnail.jpegSc2O@Td(2)-C76_optimizationAbella, LauraADF; 2012; 01Geometry optimizationDFTTZP; TZ2P-25.00749065; Eh
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