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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Jan-2020 | /ADF/Expansion_Dataset/UO2_NO3_xH2O/UO2_4H2O UO2_4H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/UO2_OH_NO3_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/UO2_OH_NO3_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/UO2_OH_NO3_xH2O/UO2_H2O UO2_H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/UO2_OH_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/UO2_OH_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/UO2_OH_xH2O/UO2_4H2O UO2_4H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/UO2_2NO3_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/UO2_2NO3_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/UO2_2NO3_xH2O/UO2_H2O UO2_H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/UO2_2OH_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/UO2_2OH_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/UO2_2OH_xH2O/UO2_H2O UO2_H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/UO2_H2Ox/UO2_4H2O UO2_4H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /ADF/UO2_H2Ox/UO2_5H2O UO2_5H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | -3.31159062; Eh | |||
 | 15-Jan-2020 | /ADF/UO2_H2Ox/UO2_6H2O UO2_6H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | -3.83932925; Eh | |||
 | 16-May-2018 | ADS_a4_ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2010.07583620; eV | |||
 | 16-May-2018 | ADS_a4_alpha-ol | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2068.16672082; eV | |||
 | 16-May-2018 | ADS_a4_gamma-ol | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2066.60666335; eV | |||
 | 16-May-2018 | ADS_a4_hex | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2076.76685320; eV |