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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_=_Ru(III_II) GeW11Ru-III-(H2O)O39_5- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -462.079526; eV | ||||
21-Jun-2023 | /Functional_Effect/Anionic_Model/M_=_Ru(III_II) SiW11Ru-III-(H2O)O39_5- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -468.447920; eV | ||||
21-Jun-2023 | /Functional_Effect/Anionic_Model/M_=_Fe(III_II) AsW11Fe-II-(H2O)O39_5- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -462.229975; eV | ||||
21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=Mn(III_II) K6_BW11Mn(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -469.081302; 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