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dc.contributor.authorFernández, Víctor-
dc.date.accessioned2018-10-15T14:55:15Z-
dc.date.available2018-10-15T14:55:15Z-
dc.date.created2018-10-15T16:55:14.384+02:00-
dc.date.issued2018-10-15T16:55:14.384+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/13716-
dc.description2 2 b-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-102-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title2_2_b-
dc.typedataset-
dc.date.updated2018-10-15T14:55:15Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodUB3LYPen
cml.basisset6-31+g(d)en
cml.multiplicity2en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge2en
cml.energy.value-1362.21561370en
cml.energy.unitsEhen
cml.formula.genericC21H24FeN5O2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:O2activationFe2017



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