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dc.contributor.authorJover Modrego, Jesús-
dc.date.accessioned2022-09-27T09:52:48Z-
dc.date.available2022-09-27T09:52:48Z-
dc.date.created2022-09-27T11:52:41.465+02:00-
dc.date.issued2022-09-27T11:52:41.465+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/43399-
dc.descriptionCs encapsulated in the PBA-
dc.publisherUniversitat de Barcelona, Institut de Química Teròrica i Computacional-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlefe4co4_Cs-
dc.typedataset-
dc.date.updated2022-09-27T09:52:47Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevD.01en
cml.methodRPBEPBEen
cml.basissetGENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge-3en
cml.energy.value-14903.7247164en
cml.energy.unitsEhen
cml.formula.genericC60H84CsCo4Fe4N36en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:PBA_alkali_metal_encapsulation - DOI: 10.19061/iochem-bd-1-212



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