displaying 1 - 10 records in
total 14
| Thumbnail | Compound Formula | Miller Index | # Layers | Status | ↑Energy (eV) | Energy Method | # Grids | Grid Values | # Atoms | Bulk |
|---|---|---|---|---|---|---|---|---|---|---|
| MgO | (100) | 0, 5 | Published | -100.0 | Vasp Calculations Cu cluster | 0 | 111 | Test_MgO | ||
| MgO | (100) | 0, 3 | Best Calculated | -179355.806333 | Crystal - PBE (Tight) | 0 | 48 | MgO | ||
| MgO | (100) | 0, 3 | Published | -403550.44 | Crystal - PBE (Tight) | 4 | 108 | MgO | ||
| MgO | (100) | 0, 3 | Best Calculated | -403550.564415 | Crystal - PBE (Tight) | 0 | 108 | Test_MgO | ||
| MgO | (100) | 0, 3 | Best Calculated | -403550.580779 | Crystal - PBE (Tight) | 0 | 108 | Magnesium Oxide | ||
| MgO | (100) | 0, 3 | Best Calculated | -403550.580944 | Crystal - PBE (Tight) | 0 | 108 | MgO | ||
| CaO | (100) | 0, 3 | Published | -1104394.4 | Crystal - PBE (Tight) | 1 | 108 | CaO | ||
| CaO | (100) | 0, 3 | Best Calculated | -1104412.265817 | Crystal - PBE + Dispersion (Tight) | 0 | 108 | CaO | ||
| CaO | (100) | 0, 3 | Best Calculated | -1104412.267785 | Crystal - PBE + Dispersion (Tight) | 0 | 108 | CaO | ||
| CaO | (100) | 0, 3 | Best Calculated | -1106335.217368 | Crystal - B3LYP + Dispersion (Tight) | 0 | 108 | CaO |