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Manuscript title: Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario

Journal: ACS Catal.

DOI: 10.1021/acscatal.6b03253

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DC FieldValueLanguage
dc.contributor.authorFunes-Ardoiz, Ignacio-
dc.date.accessioned2017-01-26T16:50:36Z-
dc.date.available2017-01-26T16:50:36Z-
dc.date.created2017-01-26T17:50:35.447+01:00-
dc.date.issued2017-01-26T17:50:35.447+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/1824-
dc.description1a-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario DOI: 10.1021/acscatal.6b03253 Journal: ACS Catal.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-26-
dc.relation.urihttp://dx.doi.org/10.1021/acscatal.6b03253-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectfirst row transition metal complexes-
dc.subjectwater splitting-
dc.subjectDFT-
dc.subjectWater oxidation-
dc.subjectmechanism-
dc.title1a-
dc.typedataset-
dc.date.updated2017-01-26T16:50:36Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodUB3LYPen
cml.basisset6-31+G*en
cml.multiplicity2en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge-2en
cml.energy.value-1179.85402703en
cml.energy.unitsEhen
cml.formula.genericC12H10CuN4O4en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario



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