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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 TS_G | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -31.92718813; Eh | ||||
18-Sep-2019 | U_di-imide_complex | Bandeira, Nuno | ADF; 2017 | Geometry optimization | DFT | TZP; DZP; SZ | -33.95245448; Eh | ||||
18-Sep-2019 | Uoxo_complex | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.15074571; Eh | ||||
18-Sep-2019 | UO2_complex | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -28.35056548; 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 |
Results 11-18 of 18 (Search time: 0.002 seconds).