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Manuscript title: Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App

Journal: Eur. J. Inorg. Chem.

DOI: 10.1002/ejic.202100932

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DC FieldValueLanguage
dc.contributor.authorMorán, Lucía-
dc.date.accessioned2021-11-20T21:21:17Z-
dc.date.available2021-11-29T16:14:54Z-
dc.date.created2021-11-20T22:21:16.479+01:00-
dc.date.issued2021-11-20T22:21:16.479+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/34187-
dc.descriptiona124triaznme2b3lyp_aq-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Understanding the Binding Properties of N-heterocyclic Carbenes through BDE Matrix App DOI: 10.1002/ejic.202100932 Journal: Eur. J. Inorg. Chem.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-220-
dc.relation.urihttp://dx.doi.org/10.1002/ejic.202100932*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlea124triaznme2b3lyp_aq-
dc.typedataset-
dc.date.updated2021-11-20T21:21:17Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRB3LYPen
cml.basisset6-31+G* GENECPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-320.858321en
cml.energy.unitsEhen
cml.formula.genericC4H7N3en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:NHC_HiddenDescriptors - DOI: 10.19061/iochem-bd-1-220



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/34187

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