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Manuscript title: Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants
Journal: J. Phys. Chem. A
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Petrus, Enric | - |
| dc.date.accessioned | 2021-03-02T12:08:11Z | - |
| dc.date.available | 2021-06-03T08:29:59Z | - |
| dc.date.created | 2021-03-02T13:08:05.786+01:00 | - |
| dc.date.issued | 2021-03-02T13:08:05.786+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/28663 | - |
| dc.description | W11O40-2H | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants DOI: 10.1021/acs.jpca.1c03292 Journal: J. Phys. Chem. A | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-201 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.jpca.1c03292 | * |
| 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 | Polyoxometalates | - |
| dc.title | /Tungsten/W11O40_2H W11O40_2H | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-03-02T12:08:11Z | - |
| 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 | -12 | en |
| cml.energy.value | -17.59237349 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H2O40W11 | 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: | Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants - DOI: 10.19061/iochem-bd-1-201 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/28663
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