| Published | | N/A | | |
| Calculated | -7473.989019 | N/A | Crystal - PBE + Dispersion (Tight) | [3, 3, 3] |
| Calculated | -7399.88114 | N/A | Crystal - B3LYP (Light) | [3, 3, 3] |
| Calculated | -7400.964692 | N/A | Crystal - B3LYP + Dispersion (Light) | [3, 3, 3] |
| Calculated | -7474.072092 | N/A | Crystal - PBE + Dispersion (Tight) | [4, 4, 4] |
| Calculated | -7378.133658 | N/A | Crystal - PBE (Light) | [4, 4, 4] |
| Calculated | -7399.926223 | N/A | Crystal - B3LYP (Light) | [4, 4, 4] |
| Calculated | -7496.77267 | N/A | Crystal - B3LYP + Dispersion (Tight) | [4, 4, 4] |
| Calculated | -7401.009776 | N/A | Crystal - B3LYP + Dispersion (Light) | [4, 4, 4] |
| Calculated | -7474.083262 | N/A | Crystal - PBE + Dispersion (Tight) | [5, 5, 5] |
| Calculated | -7378.152705 | N/A | Crystal - PBE (Light) | [5, 5, 5] |
| Calculated | -7399.94064 | N/A | Crystal - B3LYP (Light) | [5, 5, 5] |
| Calculated | -7496.783056 | N/A | Crystal - B3LYP + Dispersion (Tight) | [5, 5, 5] |
| Calculated | -7401.024193 | N/A | Crystal - B3LYP + Dispersion (Light) | [5, 5, 5] |
| Best Calculated | -7378.156533 | N/A | Crystal - PBE (Light) | [6, 6, 6] |
| Best Calculated | -7399.943251 | N/A | Crystal - B3LYP (Light) | [6, 6, 6] |
| Best Calculated | -7496.784228 | N/A | Crystal - B3LYP + Dispersion (Tight) | [6, 6, 6] |
| Best Calculated | -7401.026803 | N/A | Crystal - B3LYP + Dispersion (Light) | [6, 6, 6] |
| Calculated | -7473.586241 | N/A | Crystal - PBE (Tight) | [7, 7, 7] |
| Best Calculated | -7473.586308 | N/A | Crystal - PBE (Tight) | [8, 8, 8] |