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dc.contributor.authorBesora, Maria-
dc.coverage.spatialES Tarragona Tarragona-
dc.date.accessioned2020-11-19T23:38:47Z-
dc.date.available2021-06-23T13:18:29Z-
dc.date.created2020-11-20T00:38:45.808+01:00-
dc.date.issued2020-11-20T00:38:45.808+01:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/687-
dc.descriptionFe-OH_-5_6-
dc.publisherUniversitat Rovira i Virgili-
dc.relationDOI: 10.1039/D1SC01016F*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-2-48-
dc.relation.urihttp://dx.doi.org/10.1039/D1SC01016F*
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleFe-OH_-5_6-
dc.typedataset-
dc.date.updated2020-11-19T23:38:47Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodUB3LYPen
cml.basissetLANL2DZ 6-31G(D,P) GENECPen
cml.multiplicity6en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge-5en
cml.energy.value-3888.78109162en
cml.energy.unitsEhen
cml.formula.genericHFeO40PW11en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:WOC_POMs_Fe4-SK,_Fe-K,_Co4-SK_and_Co-K - DOI: 10.19061/iochem-bd-2-48



Please use this identifier to cite or link to this item: https://iochem-bd.urv.es/browse/handle/100/687

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