Code snippets
Referenced by:
Manuscript title: Mechanistic origin of the diverging selectivity patterns in catalyzed ethane and ethene oxychlorination
Journal: J. Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Scharfe, Matthias | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-05-20T15:04:03Z | - |
| dc.date.available | 2019-07-26T13:07:23Z | - |
| dc.date.created | 2019-05-20T17:03:59.967+02:00 | - |
| dc.date.issued | 2019-05-20T17:03:59.967+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193685 | - |
| dc.description | 1_EaOC_Cl_Hstrip_TS | - |
| dc.publisher | ETH Zurich | - |
| dc.relation | Original title: Mechanistic origin of the diverging selectivity patterns in catalyzed ethane and ethene oxychlorination Journal: J. Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-16 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /FePO4 1_EaOC_Cl_Hstrip_TS | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-05-20T15:04:03Z | - |
| 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 | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1261.81406650 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C2H20Cl2Fe27O108P27 | en |
| cml.calculationtype | Frequencies | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | EaOC_EeOC - DOI: 10.19061/iochem-bd-6-16 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193685
Item files in Browse 
HTML5 resume (see conditions inside)