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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ortuño, Manuel | - |
dc.date.accessioned | 2018-05-17T08:56:30Z | - |
dc.date.available | 2018-05-29T08:04:56Z | - |
dc.date.created | 2018-05-17T10:56:29.207+02:00 | - |
dc.date.issued | 2018-05-17T10:56:29.207+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/9475 | - |
dc.description | Pd-3P p(5x5) (k-point mesh 2x2x1) | - |
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 | E | - |
dc.type | dataset | - |
dc.date.updated | 2018-05-17T08:56:30Z | - |
cml.program.name | vasp | en |
cml.program.version | 5.3.5 | en |
cml.program.other | 31Mar14 (build Jul 4 2017 09:52:38) complex | en |
cml.method | PBE | en |
cml.shelltype | Closed shell | en |
cml.energy.value | -1087.10750893 | en |
cml.energy.units | eV | en |
cml.formula.generic | C42H44O2P4Pd100 | 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: | Pd-P - DOI: 10.19061/iochem-bd-1-70 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/9475