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Manuscript title: Tetracobalt-polyoxometalate catalysts for water oxidation: Key mechanistic details
Journal: J. Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Poblet, Josep M. | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2018-02-16T10:26:11Z | - |
| dc.date.available | 2018-02-16T10:26:11Z | - |
| dc.date.created | 2018-02-16T11:26:10.007+01:00 | - |
| dc.date.issued | 2018-02-16T11:26:10.007+01:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/424 | - |
| dc.description | PCo4_S2prime_opt | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation | Original title: Tetracobalt-polyoxometalate catalysts for water oxidation: Key mechanistic details DOI: 10.1016/j.jcat.2017.03.018 Journal: J. Catal. | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-6 | - |
| dc.relation.uri | http://dx.doi.org/10.1016/j.jcat.2017.03.018 | - |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | PCo4_S2prime_opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-02-16T10:26:11Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevC.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | lanl2dz | en |
| cml.basisset | 6-31g(d,p) | en |
| cml.basisset | 6-31g | en |
| cml.multiplicity | 11 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -9 | en |
| cml.energy.value | -7086.53814518 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H3Co4O70P2W18 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | POMCo4 - DOI: 10.19061/iochem-bd-2-6 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/424
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