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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Jul-2021 | /U@C86 U@C2(17)-C86 | Rosello, Yannick | ADF; 2019; 304 | Geometry optimization | PBE0 == Not Default == | TZP | -34.59123181; Eh | |||
| 21-Dec-2020 | La_1_5 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -46.24383160; Eh | |||
| 2-Jul-2021 | /U@C86 U@C2(14)-C86 | Rosello, Yannick | ADF; 2019; 304 | Geometry optimization | PBE0 == Not Default == | TZP | -34.59187326; Eh | |||
| 21-Dec-2020 | Lu_1_5 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -46.17942038; Eh | |||
| 21-Dec-2020 | Lu_0 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -45.58543593; Eh | |||
| 21-Dec-2020 | Gd_1_5 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -46.58764772; Eh | |||
| 23-Jan-2023 | /ScY@C3v(8)-C82 ScY@C3v(8)-C82 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.87444552; Eh | |||
| 2-Jul-2021 | /U@C84 U@Cs(15)-C84 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -33.79051773; Eh | |||
| 23-Jan-2023 | /Y2@C3v(8)-C82 Y2@C3v(8)-C82 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.87140153; Eh | |||
| 2-Jul-2021 | /U@C86 U@C1(11)-C86 | Rosello, Yannick | ADF; 2019; 302 | Geometry optimization | PBE0 == Not Default == | TZP | -34.60133512; Eh |
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