Showing results 243824 to 243843 of 317914
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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=_Mn(III_II) ZnW11Mn-III-(H2O)O39_7- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -470.037549; 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/Anionic_Model/M_=_Fe(III_II) AsW11Fe-III-(H2O)O39_4- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -457.837508; eV | | | |
| 21-Jun-2023 | /Functional_Effect/Anionic_Model/M_=_Fe(III_II) GeW11Fe-II-(H2O)O39_6- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -467.765863; 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_=_Fe(III_II) SiW11Fe-II-(H2O)O39_6- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -474.070609; 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 | /Functional_Effect/Anionic_Model/M_=_Ru(III_II) GeW11Ru-II-(H2O)O39_6- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -466.141229; eV | | | |
| 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-II-(H2O)O39_6- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -472.435439; 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/Explicit_Counterions/M=_Co(III_II) K5_SiW11Co(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -463.261599; eV | | | |
| 21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=_Co(III_II) K6_SiW11Co(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -466.920638; eV | | | |
| 21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=_Fe(III_II) K4_AsW11Fe(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -453.239402; eV | | | |
| 21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=_Fe(III_II) K5_AsW11Fe(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -456.990956; 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 | /Functional_Effect/Explicit_Counterions/M=_Fe(III_II) K5_SiW11Fe(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -464.731771; eV | | | |
| 21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=_Fe(III_II) K6_GeW11Fe(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -461.967496; eV | | | |
| 21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=Mn(III_II) K5_GeW11Mn(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -459.751304; eV | | | |
| 21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=Mn(III_II) K5_SiW11Mn(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -466.241649; eV | | | |