Full metadata record
DC FieldValueLanguage
cml.program.nameADFen
cml.program.version2014en
cml.methodB3LYPen
cml.basissetTZPen
cml.basissetDZPen
cml.multiplicity6en
cml.spintypeRestricteden
cml.spintypeUNrestricteden
cml.charge-10en
cml.formula.genericH2AsFe3O40W9en
cml.calculationtypeSingle pointen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs6en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesO[W]123O[Fe]45O[Fe]678(O)O[W]9%10(O)O[W]%11%12%13(O)O[Fe]%14(O)(O4)(O6)O[W]46(O)(O%11)O[W]%11(O)(O5)(O1)O[W]15(O)(O[W]%15%16(O)(O2)O[W](O)(O)(O)(O7)[O-4]3%15[As-4]([O-3]8%14)([O-4]9%12[W](O)(O%10)(O%16)(O%13)O1)[O-4]%1145)O6en
cml.formula.smilesO[W]123O[Fe]45O[Fe]678(O)O[W]9%10(O)O[W]%11%12%13(O)O[Fe]%14(O)(O4)(O6)O[W]46(O)(O%11)O[W]%11(O)(O5)(O1)O[W]15(O)(O[W]%15%16(O)(O2)O[W](O)(O)(O)(O7)[O-4]3%15[As-4]([O-3]8%14)([O-4]9%12[W](O)(O%10)(O%16)(O%13)O1)[O-4]%1145)O6en
dc.contributor.authorBandeira, Nuno-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2016-10-21T08:57:14Z-
dc.date.accessioned2019-05-04T09:10:15Z-
dc.date.available2017-01-26T15:40:16Z-
dc.date.available2019-05-04T09:10:15Z-
dc.date.created2016-10-21T10:57:11.382+02:00-
dc.date.issued2016-10-21T10:57:11.382+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/1154-
dc.descriptionbroken symmetry S=5/2-
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.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-18-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2016-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/As4Fe8W30 BS-
dc.typedataset-
dc.date.updated2016-10-21T08:57:13Z-
Appears in Collections:Fe(III) Keggin structures

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Referenced by:

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

Journal: J. Phys. Chem. A

DOI: 10.1021/acs.jpca.6b10763



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/1154

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