displaying 31 - 40 records in
total 56
| Thumbnail | Compound Formula | Name | ↓Status | Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| FLi | Lithium Fluoride | Best Calculated | -2874.236406 | Crystal - PBE + Dispersion (Light) | 225 (F m -3 m) | 8 | 0 | |
| FLi | Lithium Fluoride | Best Calculated | -2873.94736 | Crystal - PBE (Light) | 225 (F m -3 m) | 8 | 0 | |
| FLi | Lithium Fluoride | Best Calculated | -2887.648544 | Crystal - B3LYP (Light) | 225 (F m -3 m) | 8 | 0 | |
| FLi | Lithium Fluoride | Best Calculated | -2925.978034 | Crystal - B3LYP (Tight) | 225 (F m -3 m) | 8 | 0 | |
| FLi | Lithium Fluoride | Best Calculated | -2914.113749 | Crystal - PBE (Tight) | 225 (F m -3 m) | 8 | 0 | |
| C8 | Carbon | Best Calculated | -2039.23878 | Crystal - PBE (Light) | 227 (F d -3 m) | 12 | 0 | |
| MgO | MgO | Best Calculated | -7399.943251 | Crystal - B3LYP (Light) | 225 (F m -3 m) | 8 | 0 | |
| MgO | MgO | Best Calculated | -7496.784228 | Crystal - B3LYP + Dispersion (Tight) | 225 (F m -3 m) | 8 | 0 | |
| MgO | MgO | Best Calculated | -7401.026803 | Crystal - B3LYP + Dispersion (Light) | 225 (F m -3 m) | 8 | 0 | |
| C2H8N4O2 | C2H8N4O2 | Best Calculated | -12037.38706 | Crystal - PBE (Light) | 113 (P -4 21 m) | 16 | 0 |