 | Published | | | |
 | Calculated | -2048.977395 | Crystal - B3LYP + Dispersion (Light) | [4, 4, 4] |
 | Calculated | -2064.148989 | Crystal - PBE + Dispersion (Tight) | [4, 4, 4] |
 | Calculated | -2039.510729 | Crystal - PBE + Dispersion (Light) | [4, 4, 4] |
 | Calculated | -2063.887112 | Crystal - PBE (Tight) | [4, 4, 4] |
 | Calculated | -2039.259943 | Crystal - PBE (Light) | [4, 4, 4] |
 | Calculated | -2049.043802 | Crystal - B3LYP + Dispersion (Light) | [5, 5, 5] |
 | Calculated | -2048.455329 | Crystal - B3LYP (Light) | [5, 5, 5] |
 | Calculated | -2064.251968 | Crystal - PBE + Dispersion (Tight) | [5, 5, 5] |
 | Calculated | -2039.583261 | Crystal - PBE + Dispersion (Light) | [5, 5, 5] |
 | Calculated | -2063.989554 | Crystal - PBE (Tight) | [5, 5, 5] |
 | Calculated | -2039.331141 | Crystal - PBE (Light) | [5, 5, 5] |
 | Calculated | -2049.057766 | Crystal - B3LYP + Dispersion (Light) | [6, 6, 6] |
 | Calculated | -2048.46915 | Crystal - B3LYP (Light) | [6, 6, 6] |
 | Calculated | -2064.277415 | Crystal - PBE + Dispersion (Tight) | [6, 6, 6] |
 | Calculated | -2039.598739 | Crystal - PBE + Dispersion (Light) | [6, 6, 6] |
 | Calculated | -2064.014912 | Crystal - PBE (Tight) | [6, 6, 6] |
 | Calculated | -2039.346727 | Crystal - PBE (Light) | [6, 6, 6] |
 | Calculated | -2039.350396 | Crystal - PBE (Light) | [7, 7, 7] |
 | Best Calculated | -2049.060952 | Crystal - B3LYP + Dispersion (Light) | [7, 7, 7] |
 | Best Calculated | -2048.47231 | Crystal - B3LYP (Light) | [7, 7, 7] |
 | Best Calculated | -2064.284459 | Crystal - PBE + Dispersion (Tight) | [7, 7, 7] |
 | Best Calculated | -2039.602416 | Crystal - PBE + Dispersion (Light) | [7, 7, 7] |
 | Best Calculated | -2064.021997 | Crystal - PBE (Tight) | [7, 7, 7] |
 | Best Calculated | -2039.351321 | Crystal - PBE (Light) | [8, 8, 8] |