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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
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Abella, Laura | - |
| dc.date.accessioned | 2016-07-21T11:42:53Z | - |
| dc.date.available | 2016-07-21T11:42:53Z | - |
| dc.date.created | 2016-07-21T13:42:52.191+02:00 | - |
| dc.date.issued | 2016-07-21T13:42:52.191+02:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/244 | - |
| dc.description | optimization | - |
| dc.relation | Original 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.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-7 | - |
| dc.rights | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Sc2C2@Cs(hept)-C88_orientation_1 | - |
| dc.date.updated | 2016-07-21T11:42:53Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2012 | en |
| cml.program.other | 01 | en |
| cml.method | DFT | en |
| cml.basisset | TZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -29.12107555 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C90Sc2 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 3 | en |
| cml.hasmolecularorbitals | false | en |
| 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/100/244
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