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Manuscript title: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

Journal: Org. Lett.

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DC FieldValueLanguage
dc.contributor.authorPérez-Soto, Raúl-
dc.date.accessioned2020-02-24T16:58:41Z-
dc.date.available2020-02-24T16:58:41Z-
dc.date.created2020-02-24T17:58:39.952+01:00-
dc.date.issued2020-02-24T17:58:39.952+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/23255-
dc.descriptionwb97xd-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction Journal: Org. Lett.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-154-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectImine Condensation-
dc.title/SupportingStructures/Benchmark/wb97xd NButylamine-
dc.typedataset-
dc.date.updated2020-02-24T16:58:41Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRwB97XDen
cml.basisset6-31+G(D,P)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-213.768332517en
cml.energy.unitsEhen
cml.formula.genericC4H11Nen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:ImineCondensation



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