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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Petrus, Enric | - |
| dc.date.accessioned | 2021-07-29T08:16:02Z | - |
| dc.date.available | 2022-05-10T09:59:53Z | - |
| dc.date.created | 2021-07-29T10:16:01.177+02:00 | - |
| dc.date.issued | 2021-07-29T10:16:01.177+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/30273 | - |
| dc.description | NbO4-3H | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-244 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Niobium | - |
| dc.subject | Vanadium | - |
| dc.subject | Tantalum | - |
| dc.subject | Polyoxometalates | - |
| dc.title | NbO4_3H | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-07-29T08:16:02Z | - |
| 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 | 0 | en |
| cml.energy.value | -1.91474693 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H3NbO4 | 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: | Predicting the Aqueous Speciation and Nucleation Mechanisms of Vanadium, Niobium and Tantalum Isopolyanions (IPAs) - DOI: 10.19061/iochem-bd-1-244 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/30273
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