displaying 31 - 40 records in
total 50
| Thumbnail | Compound Formula | Name | Status | ↑Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| CaO | CaO | Best Calculated | -20273.396325 | Crystal - B3LYP + Dispersion (Light) | 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 | -20452.260651 | Crystal - PBE (Tight) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20452.807335 | Crystal - PBE + Dispersion (Tight) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20487.371073 | Crystal - B3LYP (Tight) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20488.464466 | Crystal - B3LYP + 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 | |
| NaCl | Sodium chloride | Published | 225 (F m -3 m) | 8 | 0 | |||
| C | Diamond | Published | 227 (F d -3 m) | 8 | 0 | |||
| Si8 | Silicon | Published | 227 (F d -3 m) | 8 | 0 |