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Manuscript title: Reducing Systematic Uncertainty in Computed Redox Potentials for Aqueous Transition-Metal-Substituted Polyoxotungstates
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Thompson, Jake | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-06-21T15:02:50Z | - |
| dc.date.available | 2023-07-28T15:38:39Z | - |
| dc.date.created | 2023-06-21T17:02:48.217+02:00 | - |
| dc.date.issued | 2023-06-21T17:02:48.217+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/304633 | - |
| dc.description | PBE/TZP | - |
| dc.publisher | University of Glasgow | - |
| dc.relation | Original title: Reducing Systematic Uncertainty in Computed Redox Potentials for Aqueous Transition-Metal-Substituted Polyoxotungstates DOI: 10.1021/acs.inorgchem.3c01115 Journal: Inorg. Chem. | * |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.3c01115 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Redox chemistry | - |
| dc.title | /Functional_Effect/Anionic_Model/M_=_Fe(III_II) AsW11Fe-II-(H2O)O39_5- | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-06-21T15:02:50Z | - |
| cml.program.name | AMS | en |
| cml.program.version | 2021.106 | en |
| cml.program.other | r99350 | en |
| cml.method | PBE | en |
| cml.multiplicity | 5 | en |
| cml.spintype | UNrestricted | en |
| cml.charge | -5 | en |
| cml.energy.value | -462.229975 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H2AsFeO40W11 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Reducing_Systematic_Uncertainty_in_Computed_Redox_Potentials - DOI: 10.19061/iochem-bd-6-254 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/304633
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