displaying 1 - 10 records in
total 56
| Thumbnail | Compound Formula | ↓Name | Status | Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| C2H8N4O2 | C2H8N4O2 | Best Calculated | -12037.38706 | Crystal - PBE (Light) | 113 (P -4 21 m) | 16 | 0 | |
| CaO | CaO | Best Calculated | -20273.396325 | Crystal - B3LYP + Dispersion (Light) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20272.329368 | Crystal - B3LYP (Light) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20488.464466 | Crystal - B3LYP + Dispersion (Tight) | 225 (F m -3 m) | 8 | 3 | |
| CaO | CaO | Best Calculated | -20487.371073 | Crystal - B3LYP (Tight) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20237.424884 | Crystal - PBE (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 | -20237.960336 | Crystal - PBE + Dispersion (Light) | 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 | Published | 225 (F m -3 m) | 8 | 1 |