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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño, Manuel | - |
| dc.date.accessioned | 2018-06-27T10:59:22Z | - |
| dc.date.available | 2019-04-23T08:00:33Z | - |
| dc.date.created | 2018-06-27T12:59:20.673+02:00 | - |
| dc.date.issued | 2018-06-27T12:59:20.673+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/9798 | - |
| dc.description | Transition state: insertion of ethylene into Ru-H ligand-based defective node | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-83 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | defect-L-2H-ethylene-TS_(L-TS5) | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-06-27T10:59:22Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.5 | en |
| cml.program.other | 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | en |
| cml.method | PBE | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -4801.56152221 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C288H102Cl24NO190Ru48 | en |
| cml.calculationtype | Frequencies | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Selective_Ethylene_Dimerization_via_Defective_Ru-MOF_nodes - DOI: 10.19061/iochem-bd-1-83 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/9798
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