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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Sep-2019 | /Profile_2 step_H | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.93808950; Eh | |||
 | 18-Sep-2019 | UO2_complex | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -28.35056548; Eh | |||
 | 18-Sep-2019 | PhNCO | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | DZP; SZ | -3.61343158; 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 | CO2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | DZP | -0.82216804; Eh | |||
 | 14-Sep-2021 | U(O)(imido) | Bandeira, Nuno | ADF; 2019 | Geometry optimization | PBEc revPBEx | TZP; DZP; SZ | -31.15459044; Eh | |||
| 14-Sep-2021 | U(bis-imido) | Bandeira, Nuno | ADF; 2019 | Geometry optimization | PBEc revPBEx | TZP; DZP; SZ | -33.95632707; Eh | |||
| 14-Sep-2021 | UO2 | Bandeira, Nuno | ADF; 2019 | Geometry optimization | PBEc revPBEx | TZP; DZP; SZ | -28.35425501; Eh | |||
 | 1-Jul-2022 | Hf5 | Bandeira, Nuno | ADF; 2019; 304 | Single point | PBEc revPBEx | TZP | - | |||
 | 1-Jul-2022 | Hf6 | Bandeira, Nuno | ADF; 2019 | Single point | PBEc revPBEx | TZP | - |
Results 11-20 of 22 (Search time: 0.002 seconds).