ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Ni-catalayzed C-chalcogen coupling between alkyl chalcogenols and benzonitrile
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jesus, Jover | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-12-18T14:53:30Z | - |
| dc.date.available | 2024-12-18T14:53:30Z | - |
| dc.date.created | 2024-12-18T15:53:27.254828+01:00 | - |
| dc.date.issued | 2024-12-18T15:53:27.254828+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/337256 | - |
| dc.description | KSPr | - |
| dc.publisher | Universitat de Barcelona | - |
| dc.publisher | Secció de Química Inorgànica | - |
| dc.publisher | Departament de Química Inorgànica i Orgànica | - |
| dc.relation | Original title: Ni-catalayzed C-chalcogen coupling between alkyl chalcogenols and benzonitrile | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-433 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /C_S/bigbasis KSPr | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-12-18T14:53:30Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | EM64L-G16RevB.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | DEF2QZVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1424.6693978 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C7H15O2KS | 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: | Ni-cat_C-Ch_coupling - DOI: 10.19061/iochem-bd-6-433 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/337256
Item files in Browse 
HTML5 resume (see conditions inside)