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Manuscript title: Quantification of the Helicality of Helical Molecular Orbitals

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dc.contributor.authorBro-Jørgensen, William-
dc.date.accessioned2021-06-16T09:07:37Z-
dc.date.available2021-08-25T09:32:56Z-
dc.date.created2021-06-16T09:07:35.897Z-
dc.date.issued2021-06-16T09:07:35.897Z-
dc.identifier.urihttps://os152.hpc.ku.dk/browse/handle/100/20-
dc.descriptionGeometry for 1,4-diphenylbuta-1,3-diyne at a torsion angle of 0 degrees-
dc.publisherDepartment of Chemistry at UCPH-
dc.relationOriginal title: Quantification of the Helicality of Helical Molecular Orbitals*
dc.rightsCC BY 4.0 (c) Department of Chemistry at UCPH, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titledph_diyne_0-
dc.typedataset-
dc.date.updated2021-06-16T09:07:37Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevA.03en
cml.methodRPBEPBEen
cml.basisset6-31G(D,P)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-614.843277156en
cml.energy.unitsEhen
cml.formula.genericC16H10en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:quantifying_helicality



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