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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dietrich, Fabian | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-06-07T03:25:36Z | - |
| dc.date.available | 2024-06-07T03:25:36Z | - |
| dc.date.created | 2024-06-07T05:25:34.628072+02:00 | - |
| dc.date.issued | 2024-06-07T05:25:34.628072+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/321316 | - |
| dc.description | Optimization of conformers | - |
| dc.publisher | Department of Physics Science, Universidad de La Frontera, Temuco, Chile | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-368 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Lithium Ion Batteries | - |
| dc.subject | Fulgides | - |
| dc.subject | Vanadium pentoxide | - |
| dc.subject | Smart Surfaces | - |
| dc.title | /Conformers_of_2_and_3/QuantumEspresso 3_Open_2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-07T03:25:36Z | - |
| cml.program.name | QuantumEspresso | en |
| cml.program.version | 6.3 | en |
| cml.method | SLA PW PBX PBC | en |
| cml.basisset | Ultrasoft | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -6580.045222 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C21H14O7 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Fulgides_Smart_Surfaces - DOI: 10.19061/iochem-bd-6-368 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/321316
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