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DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexen
cml.shelltypeClosed shellen
cml.energy.value-298.01984354en
cml.energy.unitseVen
cml.formula.genericC4H14Pd40en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
dc.contributor.authorNavarro-Ruiz, Javier-
dc.contributor.authorCornu, Damien-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-07-23T16:12:39Z-
dc.date.accessioned2019-05-04T10:20:30Z-
dc.date.available2018-10-30T17:02:59Z-
dc.date.available2019-05-04T10:20:30Z-
dc.date.created2018-07-23T18:12:37.794+02:00-
dc.date.issued2018-07-23T18:12:37.794+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/3487-
dc.descriptionPd1008H-1butyne-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study DOI: 10.1021/acs.jpcc.8b06880 Journal: J. Phys. Chem. C*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-87-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectAlkynes-
dc.subjectPlatinum-
dc.subjectAlkenes-
dc.subjectNickel-
dc.subjectHydrogenation-
dc.subjectPalladium-
dc.title/1butyne/Pd/100/8H C4H6-
dc.typedataset-
dc.date.updated2018-07-23T16:12:39Z-
Appears in Collections:Data Set for: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study

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Manuscript title: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study

Journal: J. Phys. Chem. C

DOI: 10.1021/acs.jpcc.8b06880



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/3487

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