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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño, Manuel | - |
| dc.date.accessioned | 2019-02-01T14:50:41Z | - |
| dc.date.available | 2019-04-23T08:00:33Z | - |
| dc.date.created | 2019-02-01T15:50:39.275+01:00 | - |
| dc.date.issued | 2019-02-01T15:50:39.275+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/18009 | - |
| dc.description | Transition state: insertion of ethylene into Ru-H thermal-based defective node | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | defect-T-2H-ethylene-TS_(T-TS5) | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-02-01T14:50:41Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Nov 06 2018 10:40:09) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -4802.99501147 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C289H103Cl23O190Ru48 | 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/100/18009
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