displaying 21 - 30 records in
total 56
| Thumbnail | Compound Formula | Name | Status | ↑Energy (eV) | Energy Method | Space Group | # Atoms | # Surfaces |
|---|---|---|---|---|---|---|---|---|
| MgO | MgO | Best Calculated | -7473.586308 | Crystal - PBE (Tight) | 225 (F m -3 m) | 8 | 0 | |
| MgO | MgO | Best Calculated | -7474.085067 | Crystal - PBE + Dispersion (Tight) | 225 (F m -3 m) | 8 | 2 | |
| MgO | Test_MgO | Best Calculated | -7495.655698 | Crystal - B3LYP (Tight) | 225 (F m -3 m) | 8 | 0 | |
| MgO | Test_MgO | Best Calculated | -7496.749285 | Crystal - B3LYP + Dispersion (Tight) | 225 (F m -3 m) | 8 | 0 | |
| MgO | MgO | Best Calculated | -7496.784228 | Crystal - B3LYP + Dispersion (Tight) | 225 (F m -3 m) | 8 | 0 | |
| C2H8N4O2 | C2H8N4O2 | Best Calculated | -12037.38706 | Crystal - PBE (Light) | 113 (P -4 21 m) | 16 | 0 | |
| Si8 | Silicon | Best Calculated | -15538.525393 | Crystal - PBE (Light) | 227 (F d -3 m) | 12 | 0 | |
| NaCl | Sodium chloride | Best Calculated | -16714.689375 | Crystal - PBE (Light) | 225 (F m -3 m) | 8 | 0 | |
| NaCl | Sodium chloride | Best Calculated | -16716.013012 | Crystal - PBE + Dispersion (Light) | 225 (F m -3 m) | 8 | 0 | |
| CaO | CaO | Best Calculated | -20237.424812 | Crystal - PBE (Light) | 225 (F m -3 m) | 8 | 0 |