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Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Guo, Wentao | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-01-09T17:59:37Z | - |
| dc.date.available | 2024-02-21T22:08:13Z | - |
| dc.date.created | 2024-01-09T18:59:35.279+01:00 | - |
| dc.date.issued | 2024-01-09T18:59:35.279+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/315471 | - |
| dc.description | - | |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-330 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | C-C activation | - |
| dc.subject | C-H activation | - |
| dc.subject | Rhodium | - |
| dc.title | /model_system TS9_H-trans | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-01-09T17:59:37Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1553.81347787 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C15H18O10Rh2 | en |
| cml.calculationtype | Single point Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Rh_CHCR - DOI: 10.19061/iochem-bd-6-330 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/315471
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