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Manuscript title: Accelerating water oxidation – a mixed Co/Fe polyoxometalate with improved turnover characteristics
Journal: Chemical Science Chem. Sci.
DOI: 10.1039/D3SC04002J
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Besora, Maria | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2023-11-06T14:46:55Z | - |
| dc.date.available | 2023-11-06T14:46:55Z | - |
| dc.date.created | 2023-11-06T15:46:53.602+01:00 | - |
| dc.date.issued | 2023-11-06T15:46:53.602+01:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/1267 | - |
| dc.description | J_Co2Fe2-OH2 | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation | Original title: Accelerating water oxidation – a mixed Co/Fe polyoxometalate with improved turnover characteristics DOI: 10.1039/D3SC04002J Journal: Chemical Science Chem. Sci. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-65 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D3SC04002J | - |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Co2Fe2-WK J_Co2Fe2-OH2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-06T14:46:55Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | UB3LYP | en |
| cml.basisset | LANL2DZ 6-31G(D,P) 6-31G GENECP | en |
| cml.multiplicity | 25 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -12 | en |
| cml.energy.value | -7321.64939622 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H4Co4Fe2O70W18 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | WOC_POMs_Fe2Co2-WK,_Co3W-WK,_Co4-WK - DOI: 10.19061/iochem-bd-2-65 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/1267
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