displaying 41 - 50 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 | |
| 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 | |
| TiO2 | Rutile TiO2 | Published | 136 (P 42/m n m) | 6 | 0 | |||
| TiO2 | Rutile TiO2 | Best Calculated | -54339.177116 | Crystal - PBE (Tight) | 136 (P 42/m n m) | 6 | 0 |