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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Brandon, Laurence | |
| dc.date.accessioned | 2025-07-15T22:09:10Z | - |
| dc.date.available | 2025-07-16T00:08:31.39249+02:00 | |
| dc.date.available | 2025-07-15T22:09:10Z | - |
| dc.date.created | 2025-07-16T00:08:31.39249+02:00 | |
| dc.date.issued | 2025-07-16T00:08:31.39249+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/100009 | - |
| dc.description.abstract | dehalogenation_pathway | |
| 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 | irc_TS-1d_20250715230751 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.multiplicity | 3 | |
| cml.spintype | Unrestricted | |
| cml.charge | 0 | |
| cml.energy.value | -5284.93360636377383 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C7H5Cl3Cu2IN | |
| cml.calculationtype | Single point | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | false | |
| 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/100/100009
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