Browsing by Subject Actinides
Showing results 1 to 3 of 3
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Feb-2024 | Th@C2(14) | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -34.38952502; Eh | |||
| 6-Feb-2024 | Th@C3(18) | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -34.38307332; Eh | |||
| 25-Sep-2018 | /U@(17418)C76 U@C76_triplet_opt | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -25.08741306; Eh |