Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
Nb_OO_H_g2_bTS_cyclohex.comDownload
output.cmlDownload
Referenced by:

Manuscript title: Relevance of Protons in Heterolytic Activation of H 2 O 2 over Nb(V): Insights from Model Studies on Nb-Substituted Polyoxometalates

Journal: ACS Catal.

Full metadata record
DC FieldValueLanguage
dc.contributor.authorSolé-Daura, Albert-
dc.coverage.spatialES Tarragona-
dc.date.accessioned2018-05-14T16:29:30Z-
dc.date.available2018-10-22T14:08:11Z-
dc.date.created2018-05-14T18:29:29.015+02:00-
dc.date.issued2018-05-14T18:29:29.015+02:00-
dc.identifier.urihttps://iochem-bd.urv.es/browse/handle/100/491-
dc.descriptionTS for electrophilic O transfer to CyH from NbOOH (Obeta); hydroperoxo path (protonated-
dc.publisherUniversitat Rovira i Virgili-
dc.relationOriginal title: Relevance of Protons in Heterolytic Activation of H 2 O 2 over Nb(V): Insights from Model Studies on Nb-Substituted Polyoxometalates Journal: ACS Catal.*
dc.rightsCC BY 4.0 (c) Universitat Rovira i Virgili, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/NbL-H TS_NbOOH-CyH_Obeta_LH-
dc.typedataset-
dc.date.updated2018-05-14T16:29:30Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevA.02en
cml.methodRB3LYPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge-2en
cml.calculationtypeSingle point Structureen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:NbPOM-epox - DOI: 10.19061/iochem-bd-2-27



Please use this identifier to cite or link to this item: https://iochem-bd.urv.es/browse/handle/100/491

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