Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
LOCPOTDownload
INCARDownload
output.cmlDownload
Full metadata record
DC FieldValueLanguage
dc.contributor.authorPablo-García, Sergio-
dc.date.accessioned2020-08-06T14:59:04Z-
dc.date.available2022-01-10T10:53:11Z-
dc.date.created2020-08-06T16:59:01.167+02:00-
dc.date.issued2020-08-06T16:59:01.167+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/26407-
dc.descriptionRh-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-228-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/workfunctions Rh-
dc.typedataset-
dc.date.updated2020-08-06T14:59:04Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-250.32032068en
cml.energy.unitseVen
cml.formula.genericRh36en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Hydrodehalogenation - DOI: 10.19061/iochem-bd-1-228



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/26407

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