Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
W12O42-2H.inDownload
output.cmlDownload
Referenced by:

Manuscript title: Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants

Journal: J. Phys. Chem. A

DOI: 10.1021/acs.jpca.1c03292

Full metadata record
DC FieldValueLanguage
dc.contributor.authorPetrus, Enric-
dc.date.accessioned2021-03-02T12:09:46Z-
dc.date.available2021-06-03T08:29:53Z-
dc.date.created2021-03-02T13:09:45.536+01:00-
dc.date.issued2021-03-02T13:09:45.536+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/28689-
dc.descriptionW12O42-2H-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants DOI: 10.1021/acs.jpca.1c03292 Journal: J. Phys. Chem. A*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-201-
dc.relation.urihttp://dx.doi.org/10.1021/acs.jpca.1c03292*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectPolyoxometalates-
dc.title/Tungsten/W12O42_2H W12O42_2H-
dc.typedataset-
dc.date.updated2021-03-02T12:09:46Z-
cml.program.nameADFen
cml.program.version2019en
cml.methodPBEen
cml.basissetTZPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge-10en
cml.energy.value-18.47941202en
cml.energy.unitsEhen
cml.formula.genericH2O42W12en
cml.calculationtypeGeometry optimizationen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants - DOI: 10.19061/iochem-bd-1-201



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/28689

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