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Manuscript title: A Database of the Structural and Electronic Properties of Prussian Blue, Prussian White, and Berlin Green Compounds through Density Functional Theory

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.6b02200

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DC FieldValueLanguage
dc.contributor.authorHegner, Franziska Simone-
dc.date.accessioned2017-04-12T08:42:44Z-
dc.date.available2017-04-12T08:42:44Z-
dc.date.created2017-04-12T10:42:34.131+02:00-
dc.date.issued2017-04-12T10:42:34.131+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/2141-
dc.descriptionRbFe[Fe(CN)6] - Prussian blue with Rb as countercation-
dc.publisherInstitute of Chemical Research of Catalonia, Tarragona-
dc.relationOriginal title: A Database of the Structural and Electronic Properties of Prussian Blue, Prussian White, and Berlin Green Compounds through Density Functional Theory DOI: 10.1021/acs.inorgchem.6b02200 Journal: Inorg. Chem.-
dc.relation.urihttp://dx.doi.org/10.1021/acs.inorgchem.6b02200-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDensity functional calculations-
dc.titleRb-PB_HSE03_dos-
dc.typedataset-
dc.date.updated2017-04-12T08:42:44Z-
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Jan 17 2013 15:17:09) complexen
cml.shelltypeOpen shellen
cml.energy.value-628.38412989en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeSingle pointen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Database_Prussian_blue_derivatives



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/2141

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