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dc.contributor.authorIeritano, Christian-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-05-02T19:18:54Z-
dc.date.available2023-05-02T19:18:54Z-
dc.date.created2023-05-02T21:18:51.591+02:00-
dc.date.issued2023-05-02T21:18:51.591+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/292002-
dc.descriptionOptFreq-
dc.publisherUniversity of Waterloo-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/CID_Fragmentation_DeltaG/Charged_Fragments/DFT CBC_Ag-
dc.typedataset-
dc.date.updated2023-05-02T19:18:53Z-
cml.program.nameOrcaen
cml.program.version5.0.3en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge1en
cml.energy.value-1115.67955220en
cml.energy.unitsEhen
cml.formula.genericC21H30O2Agen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:THC_Separation - DOI: 10.19061/iochem-bd-6-225



Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/292002

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