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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-May-2018 | /Sc3N@C80 Sc3N@C80_2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -62.44533274; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_redox th@c82_ipr8_red1 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.64697629; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_redox th@c82_ipr8_ox1 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.32829118; Eh | |||
 | 5-Dec-2016 | th@c82_app1_39706 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.44428706; Eh | |||
 | 5-Dec-2016 | th@c82_ipr6 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.49173517; Eh | |||
 | 5-Dec-2016 | th@c82_ipr5 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.49249781; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_redox th@c82_ipr8_neutral | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.51495323; Eh | |||
| 30-Jan-2017 | /U@C74/U@C74_opt U@C74_1_triplet | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.93615062; Eh | |||
 | 5-Dec-2016 | th@c82_ipr8 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.50297963; 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 |
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