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dc.contributor.authorBro-Jørgensen, William-
dc.date.accessioned2023-01-17T20:19:41Z-
dc.date.available2023-01-17T20:19:41Z-
dc.date.created2023-01-17T20:19:40.471Z-
dc.date.issued2023-01-17T20:19:40.471Z-
dc.identifier.urihttps://os170.hpc.ku.dk/browse/handle/100/55-
dc.descriptionOptimized structure of 1,8-diaminooctatetraene-
dc.publisherUniversity of Copenhagen-
dc.rightsCC BY 4.0 (c) University of Copenhagen, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleoctatetraene-
dc.typedataset-
dc.date.updated2023-01-17T20:19:41Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRPBEPBEen
cml.basisset6-311G(D,P)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-421.091013063en
cml.energy.unitsEhen
cml.formula.genericC8H12N2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:current_density_mo



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