Browsing by Subject Nanostructures
Showing results 21 to 23 of 23
< previous
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2017 | pore_optimization | Melgar, Dolores | ADF; 2010; 01 | Geometry optimization | DFT | TZP | -860.55692039; eV | |||
 | 27-Mar-2017 | pore_raman | Melgar, Dolores | ADF; 2010; 01 | Single point | DFT | TZP | -834.92868791; eV | |||
 | 27-Mar-2017 | sulfate_Raman | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - |