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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Limburg, Bart | - |
| dc.date.accessioned | 2022-04-06T15:50:45Z | - |
| dc.date.available | 2022-05-16T14:54:32Z | - |
| dc.date.created | 2022-04-06T17:50:44.431+02:00 | - |
| dc.date.issued | 2022-04-06T17:50:44.431+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/39474 | - |
| dc.description | Energy refining for C_Z_deprotonated | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Allylation | - |
| dc.subject | Photoredox Catalysis | - |
| dc.subject | Cobalt | - |
| dc.title | /deprotonated/opt/Single_Points C_Z_deprotonated_SP | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-04-06T15:50:45Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | CC-PVTZ AUG-CC-PVTZ GENECP | en |
| cml.multiplicity | 4 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -2754.9469406 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C46H38CoO2P2 | 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: | Cobalt_Mechanism - DOI: 10.19061/iochem-bd-1-226 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/39474
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