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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Limburg, Bart | - |
| dc.date.accessioned | 2022-01-04T08:20:49Z | - |
| dc.date.available | 2022-05-16T14:54:40Z | - |
| dc.date.created | 2022-01-04T09:20:48.657+01:00 | - |
| dc.date.issued | 2022-01-04T09:20:48.657+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/35440 | - |
| dc.description | energy refining for Co(DPEPhos)Cl2 in doublet state | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-226 | - |
| 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 | Diastereoselectivity | - |
| dc.subject | allylation | - |
| dc.subject | cobalt catalysis | - |
| dc.title | /Starting_Materials/opt/Single_Points Co(DPEPhos)Cl2_doublet_SP | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-01-04T08:20:49Z | - |
| 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 | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -3213.0274864 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C36H28Cl2CoOP2 | 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/100/35440
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