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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2017 | /U@C74/U@C74_opt U@C74_1_triplet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.93615062; Eh | |||
| 30-Jan-2017 | /U@C82/U@C82_opt U@C82_9_B_triplet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.54272213; Eh | |||
| 30-Jan-2017 | /U@C82/U@C82_opt U@C82_9_B_quintet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.54172949; Eh | |||
| 30-Jan-2017 | /U@C82/U@C82_opt U@C82_5_A_quintet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.52517243; Eh | |||
| 30-Jan-2017 | /U@C82/U@C82_opt U@C82_5_A_triplet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.53972430; 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 | |||
| 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 | |||
| 18-Nov-2022 | /U2@C78/U2@C78_O2 U2@C78_O2 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -31.90477133; Eh | |||
| 18-Nov-2022 | /U2@C104 U2@C104 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -42.37214825; Eh | |||
| 18-Nov-2022 | /U2@C50/U2@C50(263) U2@C50(263) | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE | TZP | -16.71198125; Eh |
Results 1-10 of 30 (Search time: 0.0 seconds).