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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jacobs, Jake | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-08-11T15:27:02Z | - |
| dc.date.available | 2024-08-11T15:27:02Z | - |
| dc.date.created | 2024-08-11T17:26:58.610931+02:00 | - |
| dc.date.issued | 2024-08-11T17:26:58.610931+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/327886 | - |
| dc.description | alpha-[W18O54(SeO3)2]_4- POM in Vacuum solvent with Li counter-cations, calculated using the BP86_GO-PBE0_SP functional and TZP basis set. | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-395 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | alpha-_W18O54(SeO3)2__4-_BP86_GO-PBE0_SP_Vacuum_TZP_Li | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-08-11T15:27:02Z | - |
| cml.program.name | AMS | en |
| cml.program.version | 2021.106 | en |
| cml.program.other | r99350 | en |
| cml.method | PBE0 == Not Default == | en |
| cml.basisset | TZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -878.614205 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Li4O60Se2W18 | 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: | POM_geometry_optimisations_part2 - DOI: 10.19061/iochem-bd-6-395 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/327886
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