Browsing by Subject Uranium
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Oct-2023 | /pdl _(UO2)(H2O)2(VO2)_pdl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -410.513841; eV | |||
 | 10-Oct-2023 | /pdl _(UO2)(H2O)2_2pdl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -438.629582; eV | |||
 | 10-Oct-2023 | /pdl _(VO2)2pdl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -382.431155; eV | |||
 | 10-Oct-2023 | /pdl pdl(4-) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -335.879394; eV | |||
 | 18-Sep-2019 | PhNCO | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | DZP; SZ | -3.61343158; Eh | |||
 | 18-Sep-2019 | /Profile_1 step_B | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZP; DZP; SZ | -34.78387269; Eh | |||
 | 18-Sep-2019 | /Profile_1 step_C | Bandeira, Nuno | ADF; 2017 | Geometry optimization | DFT | TZP; DZP; SZ | -34.74659411; Eh | |||
 | 18-Sep-2019 | /Profile_1 step_D | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -34.80248893; Eh | |||
 | 18-Sep-2019 | /Profile_1 TS_B | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -34.73114135; Eh | |||
 | 18-Sep-2019 | /Profile_1 TS_C | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -34.72515028; Eh | |||
 | 18-Sep-2019 | /Profile_2 step_G | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.98485862; Eh | |||
 | 18-Sep-2019 | /Profile_2 step_H | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.93808950; Eh | |||
 | 18-Sep-2019 | /Profile_2 step_I | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.99231928; Eh | |||
 | 18-Sep-2019 | /Profile_2 TS_G | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -31.92718813; Eh | |||
 | 18-Sep-2019 | /Profile_2 TS_H | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -31.91542946; Eh | |||
 | 10-Oct-2023 | /qtn _(UO)2(H2O)2_2qtn_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -427.277244; eV | |||
 | 10-Oct-2023 | /qtn _(UO2)(H2O)2(VO2)qtn_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -399.172153; eV | |||
 | 10-Oct-2023 | /qtn _(VO2)2qtn_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -371.068834; eV | |||
 | 10-Oct-2023 | /qtn qtn(4-) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -324.790203; eV | |||
 | 24-Jul-2023 | sm-ipr-dimer | Vlaisavljevich, Bess | TURBOMOLE; 7.3 | Geometry optimization Minimum | U-DFT | def2-TZVP; def2-SV(P) | -5106.623557591; Eh |