Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
SP_MECP_III_singlet.inDownload
output.cmlDownload
Referenced by:

Manuscript title: Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies

Journal: Catal. Sci. Technol.

Full metadata record
DC FieldValueLanguage
dc.contributor.authorBesora, Maria-
dc.date.accessioned2018-08-30T15:08:24Z-
dc.date.available2018-08-30T15:08:24Z-
dc.date.created2018-08-30T17:08:22.766+02:00-
dc.date.issued2018-08-30T17:08:22.766+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/13298-
dc.descriptionSP_MECP_III_singlet-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies Journal: Catal. Sci. Technol.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-97-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleSP_MECP_III_singlet-
dc.typedataset-
dc.date.updated2018-08-30T15:08:24Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRBP86en
cml.basisset6-31g(d)en
cml.basissetsdden
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge1en
cml.energy.value-1038.07588574en
cml.energy.unitsEhen
cml.formula.genericC16H20CuN4en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Copper-Mediated Reduction of Azides under Seemingly Oxidising Conditions: Catalytic and Computational Studies - DOI: 10.19061/iochem-bd-1-97



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/13298

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License