displaying 21 - 30 records in
total 56
| Thumbnail | Compound Formula | Name | Status | ↓Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| CaO | CaO | Best Calculated | -20452.260651 | Crystal - PBE (Tight) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20452.260651 | Crystal - PBE (Tight) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20273.396325 | Crystal - B3LYP + Dispersion (Light) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20272.329368 | Crystal - B3LYP (Light) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20237.960336 | Crystal - PBE + Dispersion (Light) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20237.424884 | Crystal - PBE (Light) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20237.424812 | Crystal - PBE (Light) | 225 (F m -3 m) | 8 | 0 | |
| NaCl | Sodium chloride | Best Calculated | -16716.013012 | Crystal - PBE + Dispersion (Light) | 225 (F m -3 m) | 8 | 0 | |
| NaCl | Sodium chloride | Best Calculated | -16714.689375 | Crystal - PBE (Light) | 225 (F m -3 m) | 8 | 0 | |
| Si8 | Silicon | Best Calculated | -15538.525393 | Crystal - PBE (Light) | 227 (F d -3 m) | 12 | 0 |