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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

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DC FieldValueLanguage
dc.contributor.authorAbella, Laura-
dc.date.accessioned2016-07-21T11:42:20Z-
dc.date.available2016-07-21T11:42:20Z-
dc.date.created2016-07-21T13:42:19.035+02:00-
dc.date.issued2016-07-21T13:42:19.035+02:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/243-
dc.descriptionoptimization-
dc.relationOriginal 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? DOI: 10.1021/jacs.6b07912 Journal: J. Am. Chem. Soc.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-7-
dc.rightshttp://creativecommons.org/licenses/by/4.0/-
dc.titleSc2C2@Cs(hept)-C88_orientation_2-
dc.date.updated2016-07-21T11:42:20Z-
cml.program.nameADFen
cml.program.version2012en
cml.program.other01en
cml.methodDFTen
cml.basissetTZPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-29.13411640en
cml.energy.unitsEhen
cml.formula.genericC90Sc2en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs3en
cml.hasmolecularorbitalsfalseen
Appears in Collections: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? - DOI: 10.19061/iochem-bd-2-7



Please use this identifier to cite or link to this item: https://iochem-bd.urv.es/browse/handle/100/243

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