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dc.contributor.authorFondevila, Adiran J. De Aguirre-
dc.date.accessioned2019-02-27T08:22:46Z-
dc.date.available2019-02-27T08:22:46Z-
dc.date.created2019-02-27T09:22:45.389+01:00-
dc.date.issued2019-02-27T09:22:45.389+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/19234-
dc.descriptionMECP-A-T-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-112-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleMECP-A-T-
dc.typedataset-
dc.date.updated2019-02-27T08:22:46Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodUB3LYPen
cml.basisset6-31+G*en
cml.multiplicity3en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge-2en
cml.energy.value-1255.62429640en
cml.energy.unitsEhen
cml.formula.genericC12H11CuN4O5en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:MT-to-WO_Cu-cat



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