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dc.contributor.authorBro-Jørgensen, William-
dc.date.accessioned2023-01-17T20:19:32Z-
dc.date.available2023-01-17T20:19:32Z-
dc.date.created2023-01-17T20:19:30.885Z-
dc.date.issued2023-01-17T20:19:30.885Z-
dc.identifier.urihttps://os170.hpc.ku.dk/browse/handle/100/53-
dc.descriptionOptimized structure of 1,7-diaminoheptane-
dc.publisherUniversity of Copenhagen-
dc.rightsCC BY 4.0 (c) University of Copenhagen, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleheptane-
dc.typedataset-
dc.date.updated2023-01-17T20:19:32Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRPBEPBEen
cml.basisset6-311G(D,P)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-386.653587654en
cml.energy.unitsEhen
cml.formula.genericC7H18N2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:current_density_mo



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