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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lamsabhi, Al Mokhtar | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-07-11T07:17:18Z | - |
| dc.date.available | 2024-07-11T07:17:18Z | - |
| dc.date.created | 2024-07-11T09:17:15.547723+02:00 | - |
| dc.date.issued | 2024-07-11T09:17:15.547723+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322751 | - |
| dc.description | Charge 3 positions 2,14 Doublet | - |
| dc.publisher | Universidad Autónoma de Madrid | - |
| dc.publisher | University of Oran Ahmed BenBella | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-387 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Phenazine/Phenazine-H2/Charge_3 q3_p214_M2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-11T07:17:18Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | EM64L-G16RevB.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-31G(D,P) 6-311++G(3DF,3PD) | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 3 | en |
| cml.energy.value | -569.0282492 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12H6N2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 3 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | PAH-dehydrogenated - DOI: 10.19061/iochem-bd-6-387 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322751
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