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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_red1 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.56469589; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_ox2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.02486217; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_ox1 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.23374829; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Siii_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40932045; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Sii_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40690239; Eh | |||
 | 25-Sep-2018 | /U@(17418)C76 U@C76_triplet_opt | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -25.08741306; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Siv_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40932319; Eh | |||
| 8-May-2018 | /Sc3N@C80 Sc3N@C80_2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -62.44533274; Eh | |||
| 31-May-2018 | ScGdO@C1(39631)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.28700673; Eh | |||
| 31-May-2018 | ScGdC2@C1(34647)-C82 | Abella, Laura | ADF; 2013; 01 | Geometry optimization | DFT | TZP; TZ2P | -27.51750024; Eh |
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