Search
Add filters:
Use filters to refine the search results.
Item hits:
| 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@C60-1singlet U2@C60-1singlet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.64089585; Eh | |||
| 2-Jul-2021 | /U@C86 U@Cs(16)-C86 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -34.58303426; Eh | |||
| 2-Jul-2021 | /U@C86 U@C2(17)-C86 | Rosello, Yannick | ADF; 2019; 304 | Geometry optimization | PBE0 == Not Default == | TZP | -34.59123181; Eh | |||
| 2-Jul-2021 | /U@C86 U@C2(14)-C86 | Rosello, Yannick | ADF; 2019; 304 | Geometry optimization | PBE0 == Not Default == | TZP | -34.59187326; 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 | /ScY@C3v(8)-C82 ScY@C3v(8)-C82 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.87444552; 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 | |||
| 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 |
Results 1-10 of 33 (Search time: 0.0 seconds).