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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodUB3LYPen
cml.basissetDEF2SVPen
cml.multiplicity1en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-1056.61794407en
cml.energy.unitsEhen
cml.formula.genericC22H23NO2en
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesOC(CNC1CCCCC1)C1CCCCC1en
cml.formula.smilesOC(CNC1CCCCC1)C1CCCCC1en
dc.contributor.authorJover Modrego, Jesús-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2020-07-21T11:11:14Z-
dc.date.accessioned2020-07-21T11:16:12Z-
dc.date.available2020-07-21T11:11:14Z-
dc.date.available2020-07-21T11:16:12Z-
dc.date.created2020-07-21T13:11:12.217+02:00-
dc.date.issued2020-07-21T13:11:12.217+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/220507-
dc.descriptionTS of the uncatalyzed second opening between RL1 and S-SO-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-177-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleTS2-RL1-S-uncat-
dc.typedataset-
dc.date.updated2020-07-21T11:11:13Z-
Appears in Collections:TAMOF_epoxide_ring_opening

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