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dc.contributor.authorPetrus, Enric-
dc.date.accessioned2023-03-01T08:44:32Z-
dc.date.available2024-02-09T13:38:37Z-
dc.date.created2023-03-01T09:44:30.186+01:00-
dc.date.issued2023-03-01T09:44:30.186+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/59056-
dc.descriptionh2w2o8-ts2-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.publisherETH Zürich-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-267-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectCluster compounds-
dc.subjectKinetics-
dc.subjectPolyoxometalates-
dc.subjectTungsten-
dc.title/TransitionState_Calculations/h2w2o8_ts2 h2w2o8_ts2-
dc.typedataset-
dc.date.updated2023-03-01T08:44:32Z-
cml.program.nameADFen
cml.program.version2019en
cml.methodPBEen
cml.basissetTZPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge-2en
cml.energy.value-3.61176910en
cml.energy.unitsEhen
cml.formula.genericH2O8W2en
cml.calculationtypeTransition stateen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Files_Kinetics_Polyoxotungstates - DOI: 10.19061/iochem-bd-1-267



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