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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@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 | |||
 | 16-Jun-2017 | _cis-anti-cis__pyridyl-substituted_bis-pyrrolidine_hexa-adducts_ | Azmani, Khalid | ADF; 2016 | Geometry optimization | DFT | TZP | -50.23202383; Eh | |||
| 15-Dec-2020 | Gd_crystal | Wang, Fei | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -6797.92785858; eV | |||
| 21-Dec-2020 | La_crystal | Wang, Fei | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -6786.36593353; eV | |||
 | 18-Jul-2021 | Product_5 | Moreno Vicente, Antonio | ADF; 2018 | Geometry optimization | PBE | TZP | -32.57320374; 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 | |||
| 21-Dec-2020 | Gd_0 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -46.01742778; Eh | |||
| 2-Jul-2021 | /U@C86 U@Cs(16)-C86 | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -34.58303426; Eh | |||
| 21-Dec-2020 | La_0 | Wang, Fei | ADF; 2016 | Geometry optimization | OPBE | TZP | -45.69221259; Eh |
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