ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jover Modrego, Jesús | - |
| dc.date.accessioned | 2024-05-09T10:00:04Z | - |
| dc.date.available | 2024-05-09T10:00:04Z | - |
| dc.date.created | 2024-05-09T12:00:02.293862+02:00 | - |
| dc.date.issued | 2024-05-09T12:00:02.293862+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/68886 | - |
| dc.description | B3 | - |
| dc.publisher | Universitat de Barcelona | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-321 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Palladium | - |
| dc.subject | Copper | - |
| dc.subject | Nickel | - |
| dc.subject | Suzuki coupling | - |
| dc.title | /Cu/BS1/NHC B3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-09T10:00:04Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevB.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | 6-31G* SDD GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -733.883952652 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C11H13CuN2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | SM_Pd_Ni_Cu - DOI: 10.19061/iochem-bd-1-321 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/68886
Item files in Browse 
HTML5 resume (see conditions inside)