 | Published | | | |
 | Calculated | -7399.88114 | Crystal - B3LYP (Light) | [3, 3, 3] |
 | Calculated | -7400.964692 | Crystal - B3LYP + Dispersion (Light) | [3, 3, 3] |
 | Calculated | -7474.072092 | Crystal - PBE + Dispersion (Tight) | [4, 4, 4] |
 | Calculated | -7378.133658 | Crystal - PBE (Light) | [4, 4, 4] |
 | Calculated | -7399.926223 | Crystal - B3LYP (Light) | [4, 4, 4] |
 | Calculated | -7496.77267 | Crystal - B3LYP + Dispersion (Tight) | [4, 4, 4] |
 | Calculated | -7401.009776 | Crystal - B3LYP + Dispersion (Light) | [4, 4, 4] |
 | Calculated | -7474.083262 | Crystal - PBE + Dispersion (Tight) | [5, 5, 5] |
 | Calculated | -7378.152705 | Crystal - PBE (Light) | [5, 5, 5] |
 | Calculated | -7399.94064 | Crystal - B3LYP (Light) | [5, 5, 5] |
 | Calculated | -7496.783056 | Crystal - B3LYP + Dispersion (Tight) | [5, 5, 5] |
 | Calculated | -7401.024193 | Crystal - B3LYP + Dispersion (Light) | [5, 5, 5] |
 | Best Calculated | -7474.085067 | Crystal - PBE + Dispersion (Tight) | [6, 6, 6] |
 | Best Calculated | -7378.156533 | Crystal - PBE (Light) | [6, 6, 6] |
 | Best Calculated | -7399.943251 | Crystal - B3LYP (Light) | [6, 6, 6] |
 | Best Calculated | -7496.784228 | Crystal - B3LYP + Dispersion (Tight) | [6, 6, 6] |
 | Best Calculated | -7401.026803 | Crystal - B3LYP + Dispersion (Light) | [6, 6, 6] |
 | Calculated | -7473.586241 | Crystal - PBE (Tight) | [7, 7, 7] |
 | Best Calculated | -7473.586308 | Crystal - PBE (Tight) | [8, 8, 8] |