displaying 11 - 20 records in
total 56
| Thumbnail | Compound Formula | Name | ↓Status | Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| C | Diamond | Best Calculated | -2049.060952 | Crystal - B3LYP + Dispersion (Light) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2048.47231 | Crystal - B3LYP (Light) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2064.284459 | Crystal - PBE + Dispersion (Tight) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2039.602416 | Crystal - PBE + Dispersion (Light) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2064.021997 | Crystal - PBE (Tight) | 227 (F d -3 m) | 12 | 0 | |
| C | Diamond | Best Calculated | -2039.351321 | Crystal - PBE (Light) | 227 (F d -3 m) | 12 | 0 | |
| MgO | MgO | Best Calculated | -7474.085067 | Crystal - PBE + Dispersion (Tight) | 225 (F m -3 m) | 8 | 2 | |
| TiO2 | Rutile TiO2 | Best Calculated | -54339.177116 | Crystal - PBE (Tight) | 136 (P 42/m n m) | 6 | 0 | |
| CaO | CaO | Best Calculated | -20237.424812 | Crystal - PBE (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 |