ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rocha Guimaraes, Ana Beatriz | |
| dc.date.accessioned | 2025-05-20T09:54:32Z | - |
| dc.date.available | 2025-09-25T07:54:15Z | - |
| dc.date.created | 2025-05-20T11:53:27.71772+02:00 | |
| dc.date.issued | 2025-05-20T11:53:27.71772+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/97560 | - |
| dc.description.abstract | CF3SO2_anion | |
| dc.publisher | University of Bayreuth | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-402 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | CF3SO2_anion | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | AM64L-G16RevA.03 | |
| cml.method | UB3LYP | |
| cml.basisset | DEF2SVP | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.shelltype | open | |
| cml.charge | 0 | |
| cml.energy.value | -885.682107231 | |
| cml.energy.units | Eh | |
| cml.formula.generic | CF3O2S | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | _Light-Driven_Difunctionalization - DOI: 10.19061/iochem-bd-1-402 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/97560
Item files in Browse 
HTML5 resume (see conditions inside)