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dc.contributor.authorFondevila, Adiran J. De Aguirre-
dc.date.accessioned2019-01-17T13:46:58Z-
dc.date.available2019-01-17T13:46:58Z-
dc.date.created2019-01-17T14:46:56.74+01:00-
dc.date.issued2019-01-17T14:46:56.74+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/17742-
dc.description1a-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-107-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDensity functional calculations-
dc.subjectWater splitting-
dc.subjectElectronic structure-
dc.subjectReaction mechanisms-
dc.subjectHomogeneous catalysis-
dc.title/L1 1a-
dc.typedataset-
dc.date.updated2019-01-17T13:46:58Z-
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:H2O_splitting_Cu_catalyzed



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