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 | 2024-07-10T15:37:06Z | - |
| dc.date.available | 2024-07-10T15:37:06Z | - |
| dc.date.created | 2024-07-10T17:37:03.75557+02:00 | - |
| dc.date.issued | 2024-07-10T17:37:03.75557+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/322579 | - |
| dc.description | Charge 3 positions 8,13 Doublet | - |
| 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 | /Acridine/Acridine-H2/Charge_3 q3_p813_M2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-10T15:37:06Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | EM64L-G16RevB.01 | en |
| cml.basisset | 6-31G(D,P) | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Restricted | en |
| cml.charge | 3 | en |
| cml.energy.value | -552.841296255 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C13H7N | 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: | PAH-dehydrogenated | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/322579
Item files in Browse 
HTML5 resume (see conditions inside)