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dc.contributor.authorSanchez Pladevall, Bruna-
dc.date.accessioned2021-04-11T14:09:04Z-
dc.date.available2021-04-11T14:09:04Z-
dc.date.created2021-04-11T16:09:03.347+02:00-
dc.date.issued2021-04-11T16:09:03.347+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/29261-
dc.descriptionn3-ts1-mix-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationJournal: ChemSusChem-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-205-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectN-sulfonylguanidine-
dc.subjectLAG-
dc.subjectDiels-Alder-
dc.subjectMechanochemistry-
dc.subjectDFT-
dc.title/N_sulfonylguanidine n3-ts1-mix-
dc.typedataset-
dc.date.updated2021-04-11T14:09:04Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRwB97XDen
cml.basisset6-31+G(D)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1338.50337167en
cml.energy.unitsEhen
cml.formula.genericC16H27N3O2Sen
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Understanding_ball_milling_mechanochemical_processes_ - DOI: 10.19061/iochem-bd-1-205



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/29261

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