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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2023 | /Functional_Effect/Anionic_Model/M_=_Fe(III_II) SiW11Fe-III-(H2O)O39_5- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -470.053571; eV | ||||
21-Jun-2023 | /Functional_Effect/Anionic_Model/M_=_Fe(III_II) GeW11Fe-III-(H2O)O39_5- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -463.653071; eV | ||||
21-Jun-2023 | /Functional_Effect/Anionic_Model/M=_Mn(III_II) ZnW11Mn-II-(H2O)O39_8- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -473.752168; eV | ||||
21-Jun-2023 | /Functional_Effect/Anionic_Model/M=_Mn(III_II) GeW11Mn-II-(H2O)O39_6- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -469.239447; eV |
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Subject
- 55 Redox chemistry
- 19 Speciation
- 19 Uranium
- 19 Uranyl
- 19 Vanadium
- 19 Vanadyl
- 16 Polyoxometalates
- 16 Redox Potential
Calculation type
Method
- 55 PBE
- 19 PBEc revPBEx