ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rask, Laust | |
| dc.contributor.author | Leitherer, Susanne | |
| dc.date.accessioned | 2026-03-26T20:12:31Z | - |
| dc.date.available | 2026-03-26T20:11:36.247332Z | |
| dc.date.available | 2026-03-26T20:12:31Z | - |
| dc.date.created | 2026-03-26T20:11:36.247332Z | |
| dc.date.issued | 2026-03-26T20:11:36.247332Z | |
| dc.identifier.uri | https://iochembd.chem.ku.dk/browse/handle/100/358 | - |
| dc.description.abstract | Geometry | |
| 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 | B2Azo start geometry for electric field calculation | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RCAM-B3LYP | |
| cml.basisset | 6-311G(D,P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -2260.37969564 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C26H22B2N2O4S2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| 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/100/358
Item files in Browse 
HTML5 resume (see conditions inside)