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Manuscript title: Halogen-Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins
Journal: Angew. Chem. Int. Ed.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Scharfe, Matthias | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2018-09-17T12:49:49Z | - |
| dc.date.available | 2019-02-07T08:51:29Z | - |
| dc.date.created | 2018-09-17T14:49:47.095+02:00 | - |
| dc.date.issued | 2018-09-17T14:49:47.095+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/192900 | - |
| dc.description | 3b_Cl_Cl_ethyl_chloride_Hstrip_Initial | - |
| dc.publisher | ETH Zürich, ICIQ | - |
| dc.relation | Original title: Halogen-Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins Journal: Angew. Chem. Int. Ed. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-11 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 3b_Cl_Cl_ethyl_chloride_Hstrip_Initial | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-09-17T12:49:49Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.5 | en |
| cml.program.other | 31Mar14 (build Sep 08 2015 12:23:17) complex | en |
| cml.method | PBE+U | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1255.78264594 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C2H18Cl2Fe27O108P27 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ethane_oxyhalogenation_on_FePO4 - DOI: 10.19061/iochem-bd-6-11 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/192900
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