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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Nov-2022 | /U2@C60/U2@C60_O2/U2@C60-5quintuplet U2@C60-5quintuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.62464839; Eh | |||
| 18-Nov-2022 | /U2@C60/U2@C60_O2/U2@C60-7septuplet U2@C60-7septuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.61340057; Eh | |||
| 18-Nov-2022 | /U2@C80/U2@C80_O2/U2@C80-1singlet U2@C80-1singlet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.73312153; Eh | |||
| 18-Nov-2022 | /U2@C80/U2@C80_O1/U2@C80-BS U2@C80-BS | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.72142953; Eh | |||
| 18-Nov-2022 | /U2@C60/U2@C60_O1/U2@C60-5quintuplet U2@C60-5quintuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.63293598; Eh | |||
| 18-Nov-2022 | /U2@C80/U2@C80_O1/U2@C80-7septuplet U2@C80-7septuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.73312153; Eh | |||
| 18-Nov-2022 | /U2@C80/U2@C80_O2/U2@C80-7septuplet U2@C80-7septuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.70151747; Eh | |||
| 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 |
Results 31-39 of 39 (Search time: 0.0 seconds).