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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Duggan, Genevieve | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-09-23T19:39:24Z | - |
| dc.date.available | 2024-09-23T19:39:24Z | - |
| dc.date.created | 2024-09-23T21:39:21.584881+02:00 | - |
| dc.date.issued | 2024-09-23T21:39:21.584881+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/328382 | - |
| dc.description | Azo- | - |
| dc.publisher | University of Iowa | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-405 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /5,10-Dihydrophenazine_Optimizations Phen- | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-09-23T19:39:23Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 7.3 | en |
| cml.method | U-DFT | en |
| cml.basisset | def2-TZVP | en |
| cml.multiplicity | 0 | en |
| cml.charge | -1.000000 | en |
| cml.energy.value | -571.1904789665 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12H8N2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | PCET - DOI: 10.19061/iochem-bd-6-405 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/328382
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