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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Nieto Faza, Olalla | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-06-15T02:34:10Z | - |
| dc.date.available | 2024-06-15T02:34:10Z | - |
| dc.date.created | 2024-06-15T04:34:08.021116+02:00 | - |
| dc.date.issued | 2024-06-15T04:34:08.021116+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/321944 | - |
| dc.description | tddft | - |
| dc.publisher | Universidade de Vigo | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-372 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Dyes/Pigments | - |
| dc.title | aza-blue-dye-tddft | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-06-15T02:34:09Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | RCAM-B3LYP | en |
| cml.method | TD-FC | en |
| cml.basisset | DEF2TZVPP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -2708.076699 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C16H10N4O10Na2S2 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | TFG-AlbaMiguelCrespo-Dyes - DOI: 10.19061/iochem-bd-6-372 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/321944
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