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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Feb-2017 | /C2v(1809)-C60 Sr@C2v(1809)-C60F2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.54495439; Eh | |||
| 2-Feb-2017 | /C2v(1809)-C60 C2v(1809)-C60Cl2_(1) | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -19.29262006; Eh | |||
| 2-Feb-2017 | /D5h(271)-C50 D5h(271)-C50Cl20 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -17.47551690; Eh | |||
| 2-Feb-2017 | /D5h(271)-C50 D5h(271)-C50H12 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -17.75627594; Eh | |||
| 2-Feb-2017 | /D5h(271)-C50 D5h(271)-C50F16 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -18.21033355; 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 |
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