Browsing by Subject thorium
Showing results 1 to 9 of 9
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Dec-2016 | th@c82_app1_39706 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.44428706; Eh | |||
 | 5-Dec-2016 | th@c82_ipr5 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.49249781; Eh | |||
 | 5-Dec-2016 | th@c82_ipr6 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.49173517; Eh | |||
 | 5-Dec-2016 | th@c82_ipr8 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.50297963; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_frequencies th@c82_ipr8_freq | Roser, Morales | ADF; 2013; 01 | Single point Minimum | DFT | TZP | - | |||
 | 5-Dec-2016 | /th@c82_ipr8_redox th@c82_ipr8_neutral | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.51495323; 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_ipr8_redox th@c82_ipr8_red1 | Roser, Morales | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -26.64697629; Eh | |||
 | 5-Dec-2016 | /th@c82_ipr8_UV-Vis-NIR th@c82_ipr8_UV | Roser, Morales | ADF; 2013; 01 | Single point | DFT | TZP | - |