 | Published | | N/A | | |
 | Calculated | -2048.977395 | N/A | Crystal - B3LYP + Dispersion (Light) | [4, 4, 4] |
 | Calculated | -2064.148989 | N/A | Crystal - PBE + Dispersion (Tight) | [4, 4, 4] |
 | Calculated | -2039.510729 | N/A | Crystal - PBE + Dispersion (Light) | [4, 4, 4] |
 | Calculated | -2048.389579 | N/A | Crystal - B3LYP (Light) | [4, 4, 4] |
 | Calculated | -2039.259943 | N/A | Crystal - PBE (Light) | [4, 4, 4] |
 | Calculated | -2049.043802 | N/A | Crystal - B3LYP + Dispersion (Light) | [5, 5, 5] |
 | Calculated | -2048.455329 | N/A | Crystal - B3LYP (Light) | [5, 5, 5] |
 | Calculated | -2064.251968 | N/A | Crystal - PBE + Dispersion (Tight) | [5, 5, 5] |
 | Calculated | -2039.583261 | N/A | Crystal - PBE + Dispersion (Light) | [5, 5, 5] |
 | Calculated | -2063.989554 | N/A | Crystal - PBE (Tight) | [5, 5, 5] |
 | Calculated | -2039.331141 | N/A | Crystal - PBE (Light) | [5, 5, 5] |
 | Calculated | -2049.057766 | N/A | Crystal - B3LYP + Dispersion (Light) | [6, 6, 6] |
 | Calculated | -2048.46915 | N/A | Crystal - B3LYP (Light) | [6, 6, 6] |
 | Calculated | -2064.277415 | N/A | Crystal - PBE + Dispersion (Tight) | [6, 6, 6] |
 | Calculated | -2039.598739 | N/A | Crystal - PBE + Dispersion (Light) | [6, 6, 6] |
 | Calculated | -2064.014912 | N/A | Crystal - PBE (Tight) | [6, 6, 6] |
 | Calculated | -2039.346727 | N/A | Crystal - PBE (Light) | [6, 6, 6] |
 | Calculated | -2039.350396 | N/A | Crystal - PBE (Light) | [7, 7, 7] |
 | Best Calculated | -2049.060952 | N/A | Crystal - B3LYP + Dispersion (Light) | [7, 7, 7] |
 | Best Calculated | -2048.47231 | N/A | Crystal - B3LYP (Light) | [7, 7, 7] |
 | Best Calculated | -2064.284459 | N/A | Crystal - PBE + Dispersion (Tight) | [7, 7, 7] |
 | Best Calculated | -2039.602416 | N/A | Crystal - PBE + Dispersion (Light) | [7, 7, 7] |
 | Best Calculated | -2064.021997 | N/A | Crystal - PBE (Tight) | [7, 7, 7] |
 | Best Calculated | -2039.351321 | N/A | Crystal - PBE (Light) | [8, 8, 8] |