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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jover Modrego, Jesús | - |
| dc.date.accessioned | 2022-09-27T09:52:48Z | - |
| dc.date.available | 2022-09-27T09:52:48Z | - |
| dc.date.created | 2022-09-27T11:52:41.465+02:00 | - |
| dc.date.issued | 2022-09-27T11:52:41.465+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/43399 | - |
| dc.description | Cs encapsulated in the PBA | - |
| dc.publisher | Universitat de Barcelona, Institut de Química Teròrica i Computacional | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | fe4co4_Cs | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-09-27T09:52:47Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | RPBEPBE | en |
| cml.basisset | GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -3 | en |
| cml.energy.value | -14903.7247164 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C60H84CsCo4Fe4N36 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | PBA_alkali_metal_encapsulation - DOI: 10.19061/iochem-bd-1-212 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/43399
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