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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@C82 U@Cs(6)-C82 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.97563535; Eh | |||
| 2-Jul-2021 | /U@C84 U@C2(8)-C84 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -33.79012120; Eh | |||
| 2-Jul-2021 | /U@C86 U@C1(5)-C86 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -34.59349975; Eh | |||
| 2-Jul-2021 | /U@C86 U@C1(12)-C86 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -34.59170559; Eh | |||
 | 18-Jul-2021 | Intermediate_666_2a_ | Moreno Vicente, Antonio | ADF; 2018 | Geometry optimization | PBE | TZP | -32.54454497; Eh | |||
 | 18-Jul-2021 | Product_2a_ | Moreno Vicente, Antonio | ADF; 2018 | Geometry optimization | PBE | TZP | -32.58431538; Eh | |||
 | 18-Jul-2021 | Lu3N@C80 | Moreno Vicente, Antonio | ADF; 2018 | Geometry optimization | PBE | TZP | -27.07909494; Eh | |||
 | 18-Jul-2021 | Addend-2a_ | Moreno Vicente, Antonio | ADF; 2018 | Geometry optimization | PBE | TZP | -5.42179539; Eh | |||
| 23-Jan-2023 | /Sc2@C3v(8)-C82 Sc2@C3v(8)-C82 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.86552547; Eh | |||
| 18-Nov-2022 | /U2@C78/U2@C78_O1 U2@C78_O1 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -31.92530994; Eh |
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