ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Brandon, Laurence | |
| dc.date.accessioned | 2025-07-15T22:08:43Z | - |
| dc.date.available | 2025-07-16T00:08:33.61722+02:00 | |
| dc.date.available | 2025-07-15T22:08:43Z | - |
| dc.date.created | 2025-07-16T00:08:33.61722+02:00 | |
| dc.date.issued | 2025-07-16T00:08:33.61722+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/99968 | - |
| dc.description.abstract | CuClx_RCN | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-390 | - |
| 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 | Reduction | |
| dc.subject | Nitrile | |
| dc.subject | Mechanochemistry | |
| dc.subject | Hydrides | |
| dc.subject | Copper | |
| dc.subject | Transfer hydrogenation | |
| dc.subject | Ab initio calculations | |
| dc.subject | Ammonia Borane | |
| dc.title | of_1-CuCl2_20250713153028 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.multiplicity | 2 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -3183.11682727815150 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C7H4Cl2CuIN | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Copper-catalyzed Reduction of Nitriles using Ammonia Borane under Mechanochemical Conditions - DOI: 10.19061/iochem-bd-1-390 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/99968
Item files in Browse 
HTML5 resume (see conditions inside)