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dc.contributor.authorRuiz, Andrea-
dc.date.accessioned2020-01-31T14:33:43Z-
dc.date.available2021-05-04T14:27:11Z-
dc.date.created2020-01-31T15:33:42.003+01:00-
dc.date.issued2020-01-31T15:33:42.003+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/22790-
dc.descriptionFe-s-relaxed_slab-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleFe-s-free-
dc.typedataset-
dc.date.updated2020-01-31T14:33:43Z-
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-1907.32502066en
cml.energy.unitseVen
cml.formula.genericC96FeN128en
cml.calculationtypeSingle pointen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:N-arylation_Fe_Cu-GCN - DOI: 10.19061/iochem-bd-1-151



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/22790

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