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Manuscript title: Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica–Supported Catalyst

Journal: J. Am. Chem. Soc.

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DC FieldValueLanguage
dc.contributor.authorSolé-Daura, Albert-
dc.coverage.spatialES Tarragona-
dc.date.accessioned2018-06-25T15:53:40Z-
dc.date.available2018-10-22T14:07:09Z-
dc.date.created2018-06-25T17:53:36.094+02:00-
dc.date.issued2018-06-25T17:53:36.094+02:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/525-
dc.descriptionFully oxodised [SbW9O33(tBuSiO)3VO]3- anion (labelled as 5)-
dc.publisherUniversitat Rovira i Virgili-
dc.relationOriginal title: Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica–Supported Catalyst Journal: J. Am. Chem. Soc.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-29-
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectVanadium-
dc.subjectPolyoxometalates-
dc.titleV-oxo_fully-ox-
dc.typedataset-
dc.date.updated2018-06-25T15:53:40Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevA.02en
cml.methodRB3LYPen
cml.basissetlanl2dzen
cml.basisset6-31g(d,p)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge-3en
cml.energy.value-4815.48384800en
cml.energy.unitsEhen
cml.formula.genericC12H27SbO37Si3W9Ven
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:V-POM - DOI: 10.19061/iochem-bd-2-29



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