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Manuscript title: Computational exploration of NO single-site disproportionation on Fe-MOF-5

Journal: Chem. Mater.

DOI: 10.1021/acs.chemmater.9b02910

Full metadata record
DC FieldValueLanguage
dc.contributor.authorJover Modrego, Jesús-
dc.date.accessioned2019-07-17T13:48:27Z-
dc.date.available2019-07-17T13:48:27Z-
dc.date.created2019-07-17T15:48:25.642+02:00-
dc.date.issued2019-07-17T15:48:25.642+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/20677-
dc.descriptionN2O-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Computational exploration of NO single-site disproportionation on Fe-MOF-5 DOI: 10.1021/acs.chemmater.9b02910 Journal: Chem. Mater.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-130-
dc.relation.urihttp://dx.doi.org/10.1021/acs.chemmater.9b02910*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleN2O-
dc.typedataset-
dc.date.updated2019-07-17T13:48:27Z-
cml.program.namevaspen
cml.program.version5.2.12en
cml.program.other11Nov11 complexen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-21.418654en
cml.energy.unitseVen
cml.formula.genericN2Oen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:NO single-site disproportionation on Fe-MOF-5 - DOI: 10.19061/iochem-bd-1-130



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/20677

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