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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_3H2O UO2_3H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
15-Jan-2020 | /ADF/Expansion_Dataset/7B 7B | 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_NO3_xH2O/UO2_2H2O UO2_2H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
15-Jan-2020 | /ADF/Expansion_Dataset/2no3_oh 2no3_oh | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | ||||
15-Jan-2020 | /ADF/Expansion_Dataset/14A 14A | 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/4A 4A | 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/Expansion_Dataset/2A 2A | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - |
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