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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé-Daura, Albert | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-09-30T12:03:14Z | - |
| dc.date.available | 2022-05-28T10:42:01Z | - |
| dc.date.created | 2021-09-30T14:03:11.462+02:00 | - |
| dc.date.issued | 2021-09-30T14:03:11.462+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/199512 | - |
| dc.description | TS for the transfer of a hydride from Rh(III)-H-1e to an incoming CO2 molecule | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-109 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Ionic liquids | - |
| dc.subject | Rhodium | - |
| dc.subject | CO2 hydrogenation | - |
| dc.subject | hydrogen evolution | - |
| dc.subject | HER | - |
| dc.subject | CO2 reduction | - |
| dc.subject | CO2RR | - |
| dc.title | TS-CO2RR | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-09-30T12:03:14Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UwB97XD | en |
| cml.basisset | LANL2DZ 6-31G(D,P) GENECP | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -1183.87453906 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C21H24N2O2Rh | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | RhCp-IL - DOI: 10.19061/iochem-bd-6-109 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/199512
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