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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@C80/U2@C80_O1/U2@C80-5quintuplet U2@C80-5quintuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.71715985; Eh | |||
| 18-Nov-2022 | /U2@C60/U2@C60_O2/U2@C60-3triplet U2@C60-3triplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.63924869; Eh | |||
| 18-Nov-2022 | /U2@C80/U2@C80_O2/U2@C80-5quintuplet U2@C80-5quintuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.70997676; Eh | |||
| 18-Nov-2022 | /U2@C60/U2@C60_O1/U2@C60-3triplet U2@C60-3triplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.61759634; Eh | |||
| 18-Nov-2022 | /U2@C60/U2@C60_O1/U2@C60-1singlet U2@C60-1singlet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.62707779; Eh | |||
| 18-Nov-2022 | /U2@C80/U2@C80_O2/U2@C80-3triplet U2@C80-3triplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.72131050; Eh | |||
| 18-Nov-2022 | /U2@C80/U2@C80_O1/U2@C80-1singlet U2@C80-1singlet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.71029436; Eh | |||
| 18-Nov-2022 | /U2@C50/U2@C50(260) U2@C50(260) | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE | TZP | -16.72473895; Eh | |||
| 18-Nov-2022 | /U2@C50/U2@C50(262) U2@C50(262) | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE | TZP | -16.72914208; Eh | |||
| 18-Nov-2022 | /U2@48(196) U2@48(196) | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE | TZP | -16.01552011; Eh |
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- 30 Fullerenes