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dc.contributor.authorFondevila, Adiran J. De Aguirre-
dc.date.accessioned2020-09-30T20:52:20Z-
dc.date.available2020-09-30T20:52:20Z-
dc.date.created2020-09-30T22:52:19.002+02:00-
dc.date.issued2020-09-30T22:52:19.002+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/27249-
dc.descriptionDimer-SCN-singlet-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-184-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleDimer-SCN-singlet-
dc.typedataset-
dc.date.updated2020-09-30T20:52:20Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB3LYPen
cml.basisset6-31+G(D) GENECPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge2en
cml.energy.value-3406.12992422en
cml.energy.unitsEhen
cml.formula.genericC44H48Fe2N12S2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:SCN-Fetpena - DOI: 10.19061/iochem-bd-1-184



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