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dc.contributor.authorRuiz, Andrea-
dc.date.accessioned2021-04-21T08:25:32Z-
dc.date.available2021-05-03T15:29:24Z-
dc.date.created2021-04-21T10:25:31.388+02:00-
dc.date.issued2021-04-21T10:25:31.388+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/29396-
dc.descriptionFe3_CO_TS2-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title_Fe3_CO_TS2-
dc.typedataset-
dc.date.updated2021-04-21T08:25:32Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-1986.25005937en
cml.energy.unitseVen
cml.formula.genericC100H4Fe3N128O2en
cml.calculationtypeSingle pointen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Fe_CO_nuclearity - DOI: 10.19061/iochem-bd-1-197



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/29396

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