Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Guo, Wentao | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-08-22T04:30:48Z | - |
| dc.date.available | 2022-08-22T04:30:48Z | - |
| dc.date.created | 2022-08-22T06:30:46.476+02:00 | - |
| dc.date.issued | 2022-08-22T06:30:46.476+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216991 | - |
| dc.description | - | |
| dc.publisher | University of California, Davis | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-161 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | C-H activation | - |
| dc.subject | Catellani Reaction | - |
| dc.subject | Olefination | - |
| dc.subject | Cobalt | - |
| dc.title | /COOEt/singlet IM7_COOEt_singlet | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-08-22T04:30:48Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UPBE1PBE | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -2989.15253706 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C27H33CoN2O6 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Co_CH_functionalization - DOI: 10.19061/iochem-bd-6-161 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216991
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