Referenced by:
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 | 2018-09-17T12:49:17Z | - |
dc.date.available | 2019-02-07T08:51:33Z | - |
dc.date.created | 2018-09-17T14:49:15.051+02:00 | - |
dc.date.issued | 2018-09-17T14:49:15.051+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/192888 | - |
dc.description | 3_Cl_uncappedO_ethyl_chloride_Hstrip_TS | - |
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 | 3_Cl_uncappedO_ethyl_chloride_Hstrip_TS | - |
dc.type | dataset | - |
dc.date.updated | 2018-09-17T12:49:17Z | - |
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 | -1246.68264044 | en |
cml.energy.units | eV | en |
cml.formula.generic | C2H17ClFe27O108P27 | en |
cml.calculationtype | Frequencies | en |
cml.hassolvent | false | en |
cml.hasvibrationalfrequencies | true | 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/100/192888