displaying 31 - 40 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 | |
| MgO | MgO | Best Calculated | -7496.784228 | Crystal - B3LYP + Dispersion (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 | Test_MgO | Best Calculated | -7495.655698 | Crystal - B3LYP (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 | MgO | Best Calculated | -7473.586308 | Crystal - PBE (Tight) | 225 (F m -3 m) | 8 | 0 | |
| MgO | Magnesium Oxide | Best Calculated | -7473.585915 | Crystal - PBE (Tight) | 225 (F m -3 m) | 8 | 0 | |
| MgO | Test_MgO | Best Calculated | -7473.584122 | Crystal - PBE (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 | |
| MgO | MgO | Best Calculated | -7399.943251 | Crystal - B3LYP (Light) | 225 (F m -3 m) | 8 | 0 |