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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Petrus, Enric | - |
| dc.date.accessioned | 2023-03-01T08:45:29Z | - |
| dc.date.available | 2024-02-09T13:38:34Z | - |
| dc.date.created | 2023-03-01T09:45:27.645+01:00 | - |
| dc.date.issued | 2023-03-01T09:45:27.645+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/59075 | - |
| dc.description | W12O42H3_intpara2 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.publisher | ETH Zürich | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-267 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Cluster compounds | - |
| dc.subject | Kinetics | - |
| dc.subject | Polyoxometalates | - |
| dc.subject | Tungsten | - |
| dc.title | /Minima_Calculations/W12O42H3_intpara2 W12O42H3_intpara2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-03-01T08:45:29Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2019 | en |
| cml.method | PBE | en |
| cml.basisset | TZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -9 | en |
| cml.energy.value | -18.51165709 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H3O42W12 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Files_Kinetics_Polyoxotungstates - DOI: 10.19061/iochem-bd-1-267 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/59075
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