ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Díaz-Ruiz, Marina | - |
| dc.date.accessioned | 2025-02-03T13:41:32Z | - |
| dc.date.available | 2025-04-03T14:18:17Z | - |
| dc.date.created | 2025-02-03T14:41:30.606399+01:00 | - |
| dc.date.issued | 2025-02-03T14:41:30.606399+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/96527 | - |
| dc.description | lni0br-t | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-367 | - |
| 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.subject | reductive cross-coupling | - |
| dc.subject | electrosynthesis | - |
| dc.title | lni0br-t | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-02-03T13:41:32Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | AM64L-G16RevA.03 | en |
| cml.method | UB3LYP | en |
| cml.basisset | CC-PVTZ GEN | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -2 | en |
| cml.energy.value | -5128.9852176 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H16BrN5Ni | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Overcharge_protector - DOI: 10.19061/iochem-bd-1-367 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/96527
Item files in Browse 
HTML5 resume (see conditions inside)