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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hegner, Franziska Simone | - |
| dc.date.accessioned | 2017-10-16T07:31:44Z | - |
| dc.date.available | 2017-10-16T07:31:44Z | - |
| dc.date.created | 2017-10-16T09:31:31.416+02:00 | - |
| dc.date.issued | 2017-10-16T09:31:31.416+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/5662 | - |
| dc.description | Solvated water molecule with HSE03-13 functional | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | H2O-solv_HSE03-13 | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-10-16T07:31:43Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.3 | en |
| cml.program.other | 18Dez12 (build Aug 29 2016 09:59:29) complex | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -16.68922401 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H2O | 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: | Photoanodes_Fe2O3_CoFe-PB - DOI: 10.19061/iochem-bd-1-51 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/5662
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