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dc.contributor.authorGuo, Wentao-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2023-02-13T21:08:42Z-
dc.date.available2023-05-16T22:12:30Z-
dc.date.created2023-02-13T22:08:39.714+01:00-
dc.date.issued2023-02-13T22:08:39.714+01:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/275220-
dc.description-
dc.publisherUniversity of California, Davis-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectpolycyclic-
dc.subjectshapeshift-
dc.subjectbarbaralone-
dc.subjectrearrangement-
dc.title/base-driven_skeletal_rearrangements_/anion35 35_anion_C_a-
dc.typedataset-
dc.date.updated2023-02-13T21:08:42Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevC.01en
cml.methodRPBE1PBEen
cml.basissetDEF2SVPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge-1en
cml.energy.value-1282.32618246en
cml.energy.unitsEhen
cml.formula.genericC19H19O2Sen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Polycyclic_Skeletal_Diversity



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