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Manuscript title: Resolving the mechanism for H2O2 decomposition over Zr(IV)-substituted Lindqvist tungstate. Evidences of singlet oxygen intermediacy
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Puiggalí I Jou, Jordi | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2023-05-18T17:59:37Z | - |
| dc.date.available | 2023-06-21T18:32:54Z | - |
| dc.date.created | 2023-05-18T19:59:35.355+02:00 | - |
| dc.date.issued | 2023-05-18T19:59:35.355+02:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/1176 | - |
| dc.description | Trioxidane formation from the trioxide Zr-substituted Lindvquist Tungstate with a coordinated water molecule | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation | Original title: Resolving the mechanism for H2O2 decomposition over Zr(IV)-substituted Lindqvist tungstate. Evidences of singlet oxygen intermediacy DOI: 10.1021/acscatal.3c02416 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-62 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acscatal.3c02416 | * |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | TSD2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-05-18T17:59:36Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | 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 | -2044.02681979 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H3O22W5Zr | 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: | H2O2_decomposition_over_Zr(IV)-substituted_Lindqvist - DOI: 10.19061/iochem-bd-2-62 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/1176
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