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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB3LYPen
cml.basissetCC-PVTZen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-559.630034705en
cml.energy.unitsEhen
cml.formula.genericC11H17NOen
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCCCCNC(O)C1CCCCC1.[HH]en
cml.formula.smilesCCCCNC(O)C1CCCCC1.[HH]en
cml.formula.smilesCCCCNC(O)C1CCCCC1.[HH]en
cml.formula.smilesCCCCNC(O)C1CCCCC1.[HH]en
cml.formula.smilesCCCCNC(O)C1CCCCC1.[HH]en
cml.formula.smilesCCCCNC(O)C1CCCCC1.[HH]en
cml.formula.smilesCCCCNC(O)C1CCCCC1.[HH]en
cml.formula.smilesCCCCNC(O)C1CCCCC1.[HH]en
cml.formula.smilesCCCCNC(O)C1CCCCC1.[HH]en
cml.formula.smilesCCCCNC(O)C1CCCCC1.[HH]en
dc.contributor.authorPérez Soto, Raúl-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2020-02-24T17:06:18Z-
dc.date.accessioned2020-02-24T17:25:22Z-
dc.date.available2020-02-24T17:06:18Z-
dc.date.available2020-02-24T17:25:22Z-
dc.date.created2020-02-24T18:06:17.557+01:00-
dc.date.issued2020-02-24T18:06:17.557+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/218804-
dc.descriptionMinima-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction DOI: 10.1021/acs.orglett.0c00367 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/PaperStructures/Minima Hemiaminal-
dc.typedataset-
dc.date.updated2020-02-24T17:06:18Z-
Appears in Collections:The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

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

Journal: Org. Lett.

DOI: 10.1021/acs.orglett.0c00367



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/218804

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