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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2023 | /Explicit_Counterions Hole-A-K5_PW11Mn(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -464.882371; eV | ||||
21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=_Fe(III_II) K5_GeW11Fe(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -458.336676; eV | ||||
21-Jun-2023 | /Anionic_Model _PW11Fe(H2O)O39_4- | Thompson, Jake | AMS; 2021.103; r96797 | Geometry optimization | PBE | - | -464.363210; eV | ||||
21-Jun-2023 | /Anionic_Model _PW11Co(H2O)O39_5- | Thompson, Jake | AMS; 2021.103; r96797 | Geometry optimization | PBE | - | -467.371477; eV | ||||
21-Jun-2023 | /Anionic_Model _PW11Ru(H2O)O39_5- | Thompson, Jake | AMS; 2021.103; r96797 | Geometry optimization | PBE | - | -467.007052; eV | ||||
21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=Mn(III_II) K6_GeW11Mn(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -463.407619; eV | ||||
21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=Mn(III_II) K8_ZnW11Mn(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -466.940054; eV | ||||
21-Jun-2023 | /Functional_Effect/Anionic_Model/M=_Mn(III_II) SiW11Mn-III-(H2O)O39_5- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -471.599188; eV | ||||
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 | /Explicit_Counterions Hole-A,D-K4_PW11Mn(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -461.336972; eV |
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