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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 Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé-Daura, Albert | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2018-05-14T16:29:38Z | - |
| dc.date.available | 2018-10-22T14:08:12Z | - |
| dc.date.created | 2018-05-14T18:29:36.919+02:00 | - |
| dc.date.issued | 2018-05-14T18:29:36.919+02:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/495 | - |
| dc.description | TS to generate NbOO (protonated at the Nb-O-W position) from NbOOH (protonated Lindqvist) | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation | Original 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.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /NbL-H TS_Htransfer_LH | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-05-14T16:29:38Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevA.02 | en |
| cml.method | RB3LYP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -2 | en |
| cml.energy.value | -1901.95000706 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | HNbO20W5 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| 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/100/495
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