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dc.contributor.authorIglesias-Reguant, Alex-
dc.coverage.spatialES Girona-
dc.date.accessioned2023-05-10T11:27:50Z-
dc.date.available2023-05-10T11:27:50Z-
dc.date.created2023-05-10T13:27:49.54+02:00-
dc.date.issued2023-05-10T13:27:49.54+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/4756-
dc.descriptionfrequency calculation on optimized geometry-
dc.publisherUdG-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-62-
dc.rightsCC BY 4.0 (c) UdG, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlepyr-C6F5Br-
dc.typedataset-
dc.date.updated2023-05-10T11:27:50Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherEM64L-G16RevC.01en
cml.methodRMP2-Fullen
cml.basissetAUG-CC-PVDZ GENen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1386.62572220en
cml.energy.unitsEhen
cml.formula.genericC11H5BrF5Nen
cml.calculationtypeSingle point Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:IRS-DA - DOI: 10.19061/iochem-bd-4-62



Please use this identifier to cite or link to this item: https://iochem.udg.edu/browse/handle/100/4756

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