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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Oct-2023 | /qtn _(UO)2(H2O)2_2qtn_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -427.277244; eV | |||
 | 10-Oct-2023 | /enl _UO2(H2O)2_2enl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -403.868104; eV | |||
 | 10-Oct-2023 | /pdl _(UO2)(H2O)2_2pdl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -438.629582; eV | |||
 | 10-Oct-2023 | /qtn _(VO2)2qtn_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -371.068834; eV | |||
 | 10-Oct-2023 | /bihyat bihyat(2-) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -201.108273; eV | |||
 | 10-Oct-2023 | /qtn qtn(4-) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -324.790203; eV | |||
 | 10-Oct-2023 | /enl enl(4-) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -300.891679; eV | |||
 | 10-Oct-2023 | UO2(H2O)5 | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -89.781751; eV | |||
 | 10-Oct-2023 | VO2(H2O)3 | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -61.484557; eV | |||
 | 21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M=Mn(III_II) K7_BW11Mn(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -472.125380; eV |
Results 11-20 of 74 (Search time: 0.001 seconds).
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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