ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

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

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

Full metadata record
DC FieldValueLanguage
dc.contributor.authorPérez-Soto, Raúl-
dc.date.accessioned2020-02-24T17:05:23Z-
dc.date.available2020-02-24T17:05:23Z-
dc.date.created2020-02-24T18:05:21.723+01:00-
dc.date.issued2020-02-24T18:05:21.723+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/23400-
dc.descriptionAdducts-
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.relation.urihttp://dx.doi.org/10.1021/acs.orglett.0c00367*
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/Adducts I_W_W-
dc.typedataset-
dc.date.updated2020-02-24T17:05:23Z-
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-636.118279666en
cml.energy.unitsEhen
cml.formula.genericC11H19NO2en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction - DOI: 10.19061/iochem-bd-1-154



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/23400

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