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azo-orangeIV-tddft.gjfDownload
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dc.contributor.authorNieto Faza, Olalla-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2024-06-15T02:34:01Z-
dc.date.available2024-06-15T02:34:01Z-
dc.date.created2024-06-15T04:33:58.814788+02:00-
dc.date.issued2024-06-15T04:33:58.814788+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/321942-
dc.descriptiontddft-
dc.publisherUniversidade de Vigo-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-372-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2024-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDyes/Pigments-
dc.titleazo-orangeIV-tddft-
dc.typedataset-
dc.date.updated2024-06-15T02:34:00Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRCAM-B3LYPen
cml.methodTD-FCen
cml.basissetDEF2TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-1644.7461317en
cml.energy.unitsEhen
cml.formula.genericC18H14N3O3NaSen
cml.calculationtypeSingle point Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:TFG-AlbaMiguelCrespo-Dyes - DOI: 10.19061/iochem-bd-6-372



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