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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño, Manuel | - |
| dc.date.accessioned | 2020-04-02T07:38:58Z | - |
| dc.date.available | 2021-02-15T08:04:55Z | - |
| dc.date.created | 2020-04-02T09:38:56.997+02:00 | - |
| dc.date.issued | 2020-04-02T09:38:56.997+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/23751 | - |
| dc.description | Single-point energy (450 eV cutoff) after cell optimization (600 eV cutoff) and atoms | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-160 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | MOF_CuI-ZrTpmC_ | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-04-02T07:38:58Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.5 | en |
| cml.program.other | 31Mar14 (build May 07 2014 17:30:20) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -4324.88044137 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C236H224Cu8I8N48O96Zr18 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Cu-ZrTpmC_NO_disprop - DOI: 10.19061/iochem-bd-1-160 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/23751
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