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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Roser, Morales | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2018-04-23T14:29:03Z | - |
| dc.date.available | 2018-04-23T14:29:03Z | - |
| dc.date.created | 2018-04-23T16:29:02.158+02:00 | - |
| dc.date.issued | 2018-04-23T16:29:02.158+02:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/472 | - |
| dc.description | redox calculations | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /ADF17_calculations/electrochemistry Siii_ox2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-04-23T14:29:03Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2017 | en |
| cml.method | DFT | en |
| cml.basisset | TZP | en |
| cml.multiplicity | 5 | en |
| cml.spintype | UNrestricted | en |
| cml.charge | 2 | en |
| cml.energy.value | -26.02486217 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C80U2 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | U2@C80 - DOI: 10.19061/iochem-bd-2-20 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/472
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