ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kiriakidi, Sofia | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-03-07T09:09:46Z | - |
| dc.date.available | 2025-03-07T09:09:46Z | - |
| dc.date.created | 2025-03-07T10:09:44.070612+01:00 | - |
| dc.date.issued | 2025-03-07T10:09:44.070612+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/342875 | - |
| dc.description | ts-C7 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-450 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | ts-C7 | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-03-07T09:09:46Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | UM06 | en |
| cml.basisset | DEF2SVPP | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -3129.8435955 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C11H13BrNO | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 5 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Electrochemical_heterofunctionalization_of_tropones - DOI: 10.19061/iochem-bd-6-450 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/342875
Item files in Browse 
HTML5 resume (see conditions inside)