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Referenced by:
Manuscript title: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Strugovshchikov, Evgenii | - |
dc.coverage.spatial | ES Tarragona | - |
dc.date.accessioned | 2023-12-17T12:23:56Z | - |
dc.date.available | 2023-12-17T12:23:56Z | - |
dc.date.created | 2023-12-17T13:23:55.487+01:00 | - |
dc.date.issued | 2023-12-17T13:23:55.487+01:00 | - |
dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/1297 | - |
dc.description | propyne to methylidyne-ethylidyne scan | - |
dc.publisher | Universitat Rovira i Virgili, Tarragona, Spain | - |
dc.publisher | TotalEnergies OneTech Belgium, Seneffe, Belgium | - |
dc.relation | Original title: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-66 | - |
dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2023 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | ts28_scan_149 | - |
dc.type | dataset | - |
dc.date.updated | 2023-12-17T12:23:56Z | - |
cml.program.name | vasp | en |
cml.program.version | 5.3.5 | en |
cml.program.other | 31Mar14 (build Oct 30 2014 12:56:31) complex | en |
cml.method | DFT | en |
cml.shelltype | Closed shell | en |
cml.energy.value | -309.54201602 | en |
cml.energy.units | eV | en |
cml.formula.generic | C3H8Pt45 | 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: | Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces - DOI: 10.19061/iochem-bd-2-66 |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/1297