A Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)-C88: A Kinetically-Trapped Fullerene Formed by C2 Insertion?

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This dataset derived results are published in:

Manuscript title: A Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)-C88: A Kinetically-Trapped Fullerene Formed by C2 Insertion?

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.6b07912

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegSc2C2@C2v(15)-C86Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-28.48499152; Eh
thumbnail.jpegSc2C2@Cs(hept)-C88_orientation_1Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.12107555; Eh
thumbnail.jpegSc2C2@Cs(hept)-C88_orientation_2Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.13411640; Eh
thumbnail.jpegSc2@C2(44)-C90Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.15063412; Eh
thumbnail.jpegSc2C2@C2v(9)-C86Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-28.49239308; Eh
thumbnail.jpegSc2C2@D2(35)-C88Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.14721399; Eh
thumbnail.jpegSc2C2@Cs(32)-C88Abella, LauraADF; 2012; 01Geometry optimizationDFTTZP-29.14522639; Eh
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