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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Li, Qiang | - |
| dc.date.accessioned | 2018-08-22T11:49:26Z | - |
| dc.date.available | 2023-01-16T12:19:05Z | - |
| dc.date.created | 2018-08-22T13:49:25.398+02:00 | - |
| dc.date.issued | 2018-08-22T13:49:25.398+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/12747 | - |
| dc.description | bh3oh | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-93 | - |
| 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 | /ads_sn2_Co_Cu1 bh3oh | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-08-22T11:49:26Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -463.07944273 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H20BCo16Cu25O33 | 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: | Ammonia_Borane_Cu_Co_OH2 - DOI: 10.19061/iochem-bd-1-93 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/12747
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