Browsing by Subject Pnictides
Showing results 1 to 3 of 3
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Sep-2021 | U(bis-imido) | Bandeira, Nuno | ADF; 2019 | Geometry optimization | PBEc revPBEx | TZP; DZP; SZ | -33.95632707; Eh | |||
| 14-Sep-2021 | U(O)(imido) | Bandeira, Nuno | ADF; 2019 | Geometry optimization | PBEc revPBEx | TZP; DZP; SZ | -31.15459044; Eh | |||
| 14-Sep-2021 | UO2 | Bandeira, Nuno | ADF; 2019 | Geometry optimization | PBEc revPBEx | TZP; DZP; SZ | -28.35425501; Eh |