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Manuscript title: Seeking the Optimal Descriptor for SN2 reactions through Statistical Analysis of Density Functional Theory (DFT) Results

Journal: J. Org. Chem.

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DC FieldValueLanguage
dc.contributor.authorMorán, Lucía-
dc.date.accessioned2021-09-30T11:26:13Z-
dc.date.available2021-12-14T11:19:27Z-
dc.date.created2021-09-30T13:26:11.876+02:00-
dc.date.issued2021-09-30T13:26:11.876+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/32550-
dc.descriptionch3nch33-nch33_6311+Gd-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Seeking the Optimal Descriptor for SN2 reactions through Statistical Analysis of Density Functional Theory (DFT) Results Journal: J. Org. Chem.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-215-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/Water/adducts_water/add_ch3nch33 ch3nch33-nch33_6311+Gd-
dc.typedataset-
dc.date.updated2021-09-30T11:26:13Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherAM64L-G16RevA.03en
cml.methodUB3LYPen
cml.basisset6-311+G(D)en
cml.multiplicity2en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge0en
cml.energy.value-388.860783977en
cml.energy.unitsEhen
cml.formula.genericC7H21N2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:sn2_HiddenDescriptors - DOI: 10.19061/iochem-bd-1-215



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