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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Chuong Nguyën, Huu | - |
| dc.date.accessioned | 2018-10-30T16:02:23Z | - |
| dc.date.available | 2021-07-21T16:06:20Z | - |
| dc.date.created | 2018-10-30T17:02:22.034+01:00 | - |
| dc.date.issued | 2018-10-30T17:02:22.034+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/13780 | - |
| dc.description | OOH* on 5%Zn:Fe2O3 on Zn 0001 Surface | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | b1_OOH1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-10-30T16:02:23Z | - |
| cml.program.name | QuantumEspresso | en |
| cml.program.version | 6.1 | en |
| cml.method | pbe | en |
| cml.basisset | Ultrasoft | en |
| cml.shelltype | Open | en |
| cml.charge | 0 | en |
| cml.energy.value | -204324.236762 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H2Fe46O76Zn2 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | doped hematite - DOI: 10.19061/iochem-bd-1-95 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/13780
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