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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Santiago Piera, Raul | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-05-02T11:14:05Z | - |
| dc.date.available | 2024-05-02T11:22:38Z | - |
| dc.date.created | 2024-05-02T13:14:03.207+02:00 | - |
| dc.date.issued | 2024-05-02T13:14:03.207+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/320452 | - |
| dc.description | 2_7_isomer | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Ab initio calculations | - |
| dc.subject | Aromaticity | - |
| dc.subject | Magnetic properties | - |
| dc.title | /calcs/01_Delta_ST/04_R2_DADBP/01_My/2_7_isomer _SP_T_ | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-02T11:14:05Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | UPBE1PBE | en |
| cml.basisset | 6-311G(D) | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -724.4178265 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C16H10N2 | 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: | ANTIAROMATIC_DIRADICALS - DOI: 10.19061/iochem-bd-6-359 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/320452
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