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inugij_Br_tpssh_tzvp_hshs_freq.inpgDownload
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dc.contributor.authorNavarro, Laia-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2024-06-26T14:37:41Z-
dc.date.available2024-06-26T14:37:41Z-
dc.date.created2024-06-26T16:37:39.328991+02:00-
dc.date.issued2024-06-26T16:37:39.328991+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/322113-
dc.descriptionHigh spin-High spin Frequencies-
dc.publisherBarcelona Supercomputing Center-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-376-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2024-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/DFT/Fe2_MOC_Br/no_substituted HSHS_Freq-
dc.typedataset-
dc.date.updated2024-06-26T14:37:41Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevB.01en
cml.methodUTPSShen
cml.basissetGENen
cml.multiplicity9en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge3en
cml.energy.value-8631.94787162en
cml.energy.unitsEhen
cml.formula.genericC66H48BrFe2N18en
cml.calculationtypeSingle point Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Fe2_MOCs - DOI: 10.19061/iochem-bd-6-376



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