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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jul-2020 | /U2N U2N@Ih(7)-C80 | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -33.20689102; Eh | |||
| 17-Jul-2020 | /U2C U2C@Ih(7)-C80 | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -33.08700361; Eh | |||
| 17-Jul-2020 | /U2O U2O_@Ih(7)-C80 | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -33.20251251; Eh | |||
| 21-Jul-2020 | /U2N_complex/U2N_neutral U2N_neutral | Rosello, Yannick | ADF; 2019; 302 | Geometry optimization | PBE0 == Not Default == | TZP | -50.32921776; Eh | |||
| 21-Jul-2020 | /U2N_complex/U2N_cation U2N_cation | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -50.11521345; Eh | |||
| 21-Jul-2020 | /U2N_complex/U2N_anion U2N_anion | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE0 == Not Default == | TZP | -50.35258961; Eh | |||
| 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 |
Results 1-10 of 39 (Search time: 0.001 seconds).