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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.accessioned2021-09-30T11:30:34Z-
dc.date.available2021-12-14T11:19:16Z-
dc.date.created2021-09-30T13:30:32.875+02:00-
dc.date.issued2021-09-30T13:30:32.875+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/32637-
dc.descriptionch3och2ch3-sch3_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_ch3och2ch3 ch3och2ch3-sch3_6311+Gd-
dc.typedataset-
dc.date.updated2021-09-30T11:30:34Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherAM64L-G16RevA.03en
cml.methodRB3LYPen
cml.basisset6-311+G(D)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge-1en
cml.formula.genericC4H11OSen
cml.calculationtypeGeometry optimization Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:sn2_HiddenDescriptors - DOI: 10.19061/iochem-bd-1-215



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/32637

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