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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Leitherer, Susanne | |
| dc.date.accessioned | 2026-04-27T09:42:06Z | - |
| dc.date.available | 2026-04-27T09:41:53.190621Z | |
| dc.date.available | 2026-04-27T09:42:06Z | - |
| dc.date.created | 2026-04-27T09:41:53.190621Z | |
| dc.date.issued | 2026-04-27T09:41:53.190621Z | |
| dc.identifier.uri | https://iochembd.chem.ku.dk/browse/handle/100/361 | - |
| dc.description.abstract | structure in electric field | |
| dc.description.sponsorship | University of Copenhagen | |
| dc.publisher | University of Copenhagen | |
| dc.rights | CC BY 4.0 (c) University of Copenhagen, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /Azobenzene Orca structures B2Azo | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | 6-311G** | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -2260.38139520592267 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C26H22B2N2O4S2 | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Azobenzene | |
Please use this identifier to cite or link to this item:
https://iochembd.chem.ku.dk/browse/handle/100/361
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