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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Berraud-Pache, Romain | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-04-13T10:04:53Z | - |
| dc.date.available | 2023-04-13T10:04:53Z | - |
| dc.date.created | 2023-04-13T12:04:48.079+02:00 | - |
| dc.date.issued | 2023-04-13T12:04:48.079+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/286261 | - |
| dc.description | PBE0 def2-TZVP opt+freq | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-231 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Dyes/Pigments | - |
| dc.title | Alizarin_neutral_opt+freq | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-04-13T10:04:53Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 5.0.3 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-tzvp | en |
| cml.basisset | def2-tzvp/C | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -838.48395279 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C14H8O4 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Alizarin - DOI: 10.19061/iochem-bd-6-231 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/286261
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