Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
Fe13F-B3LYP-bs2.runDownload
output.cmlDownload
Referenced by:

Manuscript title: Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates

Journal: J. Phys. Chem. A

DOI: 10.1021/acs.jpca.6b10763

Full metadata record
DC FieldValueLanguage
dc.contributor.authorBandeira, Nuno-
dc.date.accessioned2016-10-21T08:57:28Z-
dc.date.available2017-01-26T15:40:16Z-
dc.date.created2016-10-21T10:57:26.973+02:00-
dc.date.issued2016-10-21T10:57:26.973+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/1306-
dc.descriptionBS#2 S=55/2-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates DOI: 10.1021/acs.jpca.6b10763 Journal: J. Phys. Chem. A*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2016-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/Fe13/Fe13F24 BS_2_S=55_2-
dc.typedataset-
dc.date.updated2016-10-21T08:57:28Z-
cml.program.nameADFen
cml.program.version2013en
cml.program.other01en
cml.methodDFTen
cml.basissetTZPen
cml.multiplicity56en
cml.spintypeRestricteden
cml.spintypeUNrestricteden
cml.charge-5en
cml.formula.genericC12H36F24Fe13O16en
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs6en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Fe(III) Keggin structures - DOI: 10.19061/iochem-bd-1-18



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/1306

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