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Manuscript title: Activation of H2O2 over Zr(IV). Insights from Model Studies on Zr-Monosubstituted Lindqvist Tungstates
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Solé-Daura, Albert | - |
| dc.coverage.spatial | ES Tarragona Tarragona | - |
| dc.date.accessioned | 2020-12-28T15:52:17Z | - |
| dc.date.available | 2021-08-18T18:51:51Z | - |
| dc.date.created | 2020-12-28T16:52:16.161+01:00 | - |
| dc.date.issued | 2020-12-28T16:52:16.161+01:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/806 | - |
| dc.description | TS for the activation of H2O2 over Zr-hydroxo assisted by a water molecule (6-membered ring) | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation | Original title: Activation of H2O2 over Zr(IV). Insights from Model Studies on Zr-Monosubstituted Lindqvist Tungstates DOI: 10.1021/acscatal.1c02485 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-50 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.1c02485 | * |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Zirconium | - |
| dc.subject | Epoxidation | - |
| dc.subject | Polyoxometalates | - |
| dc.title | TS_H2O2-activ_(TS-1w) | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-12-28T15:52:17Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevA.02 | en |
| cml.method | RB3LYP | en |
| cml.basisset | LANL2DZ 6-31G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -3 | en |
| cml.energy.value | -2045.33326034 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H5O22W5Zr | 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: | ZrPOM-epox - DOI: 10.19061/iochem-bd-2-50 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/806
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