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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé-Daura, Albert | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2024-07-24T19:10:24Z | - |
| dc.date.available | 2024-07-24T19:10:24Z | - |
| dc.date.created | 2024-07-24T21:10:22.902179+02:00 | - |
| dc.date.issued | 2024-07-24T21:10:22.902179+02:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/1720 | - |
| dc.description | cluster model of MOF-545 (TCPP linker + Zr6 cluster) | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-71 | - |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Metal-organic frameworks | - |
| dc.subject | Polyoxometalates | - |
| dc.title | model_MOF-545 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-24T19:10:24Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -6536.16207019 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C94H80N4O32Zr6 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | POMatMOF-545 - DOI: 10.19061/iochem-bd-2-71 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/1720
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