ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lamsabhi, Al Mokhtar | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-07-10T15:32:11Z | - |
| dc.date.available | 2024-07-10T15:32:11Z | - |
| dc.date.created | 2024-07-10T17:32:07.848662+02:00 | - |
| dc.date.issued | 2024-07-10T17:32:07.848662+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322510 | - |
| dc.description | Charge 1 positions 2,13 Quartet | - |
| dc.publisher | Universidad Autónoma de Madrid | - |
| dc.publisher | University of Oran, 1 Ahmed BenBella | - |
| 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_1 q1_p213_M4 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-10T15:32:10Z | - |
| 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 | 4 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -570.105562 | 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 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322510
Item files in Browse 
HTML5 resume (see conditions inside)