displaying 31 - 40 records in
total 56
| Thumbnail | Compound Formula | ↓Name | Status | Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| MgO | MgO | Best Calculated | -7474.085067 | Crystal - PBE + Dispersion (Tight) | 225 (F m -3 m) | 8 | 2 | |
| MgO | MgO | Best Calculated | -7378.156533 | Crystal - PBE (Light) | 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 | |
| FNa | NaF | Best Calculated | -7113.946361 | Crystal - PBE (Tight) | 225 (F m -3 m) | 4 | 0 | |
| FNa | NaF | Published | 225 (F m -3 m) | 8 | 0 | |||
| OZn | OZn | Published | 1 (P 1) | 4 | 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 |