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K18P8W48_PBE_OPT_Unconstrained.runDownload
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Manuscript title: Computational Study into the Effects of Countercations on the [P8W48O184]40– Polyoxometalate Wheel

DOI: 10.1021/acsorginorgau.3c00014

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DC FieldValueLanguage
dc.contributor.authorMalcolm, Daniel-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-07-10T10:49:59Z-
dc.date.available2023-07-10T10:49:59Z-
dc.date.created2023-07-10T12:49:54.147+02:00-
dc.date.issued2023-07-10T12:49:54.147+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/304950-
dc.descriptionW48 with 18 Potassium Countercations-
dc.publisherUniversity of Glasgow-
dc.relationOriginal title: Computational Study into the Effects of Countercations on the [P8W48O184]40– Polyoxometalate Wheel DOI: 10.1021/acsorginorgau.3c00014*
dc.relation.urihttp://dx.doi.org/10.1021/acsorginorgau.3c00014*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectCountercations-
dc.subjectW48-
dc.subjectPolyoxometalates-
dc.title/Potassium_Countercations K18P8W48-PBE-OPT-
dc.typedataset-
dc.date.updated2023-07-10T10:49:58Z-
cml.program.nameAMSen
cml.program.version2021.106en
cml.program.otherr99350en
cml.methodPBEen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge-22en
cml.energy.value-2148.036869en
cml.energy.unitseVen
cml.formula.genericK18O184P8W48en
cml.calculationtypeGeometry optimizationen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:POMzites - DOI: 10.19061/iochem-bd-6-256

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Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/304950

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