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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Jan-2020 | /G09/UO2_OH_NO3_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GEN | -1213.1784172; Eh | |||
 | 15-Jan-2020 | /G09/UO2_2OH_xH2O/UO2_H2O UO2_H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -855.799503896; Eh | |||
 | 15-Jan-2020 | /ADF/Expansion_Dataset/2o2_no3 2o2_no3 | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /G09/UO2_H2Ox/UO2_5H2O UO2_5H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -1009.53145877; Eh | |||
 | 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/UO2_2NO3_xH2O/UO2_3H2O UO2_3H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 15-Jan-2020 | /G09/UO2_OH_xH2O/UO2_4H2O UO2_4H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GEN | -1009.12465216; Eh | |||
 | 15-Jan-2020 | /G09/UO2_2NO3_xH2O/UO2_H2O UO2_H2O | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GEN | -1264.7817836; Eh | |||
 | 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/UO2_H2Ox/UO2_4H2O UO2_4H2O | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - |
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