ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
CONTCARDownload
INCARDownload
output.cmlDownload
Referenced by:

Manuscript title: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces

Full metadata record
DC FieldValueLanguage
dc.contributor.authorStrugovshchikov, Evgenii-
dc.coverage.spatialES Tarragona-
dc.date.accessioned2023-12-17T12:23:56Z-
dc.date.available2023-12-17T12:23:56Z-
dc.date.created2023-12-17T13:23:55.487+01:00-
dc.date.issued2023-12-17T13:23:55.487+01:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/1297-
dc.descriptionpropyne to methylidyne-ethylidyne scan-
dc.publisherUniversitat Rovira i Virgili, Tarragona, Spain-
dc.publisherTotalEnergies OneTech Belgium, Seneffe, Belgium-
dc.relationOriginal title: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-66-
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlets28_scan_149-
dc.typedataset-
dc.date.updated2023-12-17T12:23:56Z-
cml.program.namevaspen
cml.program.version5.3.5en
cml.program.other31Mar14 (build Oct 30 2014 12:56:31) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-309.54201602en
cml.energy.unitseVen
cml.formula.genericC3H8Pt45en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
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

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License