ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ahmed, Raka | |
| dc.date.accessioned | 2025-09-11T13:31:40Z | - |
| dc.date.available | 2025-09-11T13:30:18.929121Z | |
| dc.date.available | 2025-09-11T13:31:40Z | - |
| dc.date.created | 2025-09-11T13:30:18.929121Z | |
| dc.date.issued | 2025-09-11T13:30:18.929121Z | |
| dc.identifier.uri | https://iochembd.chem.ku.dk/browse/handle/100/333 | - |
| dc.description.abstract | Optimized Isolated Molecule Structure | |
| dc.publisher | University of Copenhagen | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-9-15 | - |
| dc.rights | CC BY 4.0 (c) University of Copenhagen, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | Phen-PhSMe-Cation-Isolated | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevA.03 | |
| cml.method | UwB97XD | |
| cml.basisset | 6-311G(D,P) | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.shelltype | open | |
| cml.charge | 1 | |
| cml.energy.value | -1909.58475771 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C26H22N2S2 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | (Anti)aromatic-molecular-wires - DOI: 10.19061/iochem-bd-9-15 | |
Please use this identifier to cite or link to this item:
https://iochembd.chem.ku.dk/browse/handle/100/333
Item files in Browse 
HTML5 resume (see conditions inside)