 | Calculated | -20488.459395 | Crystal - B3LYP + Dispersion (Tight) | [3, 3, 3] |
 | Calculated | -20452.804783 | Crystal - PBE + Dispersion (Tight) | [3, 3, 3] |
 | Calculated | -20487.367327 | Crystal - B3LYP (Tight) | [3, 3, 3] |
 | Calculated | -20452.257811 | Crystal - PBE (Tight) | [3, 3, 3] |
 | Calculated | -20237.292259 | Crystal - PBE (Light) | [3, 3, 3] |
 | Calculated | -20237.405085 | Crystal - PBE (Light) | [4, 4, 4] |
 | Best Calculated | -20273.396325 | Crystal - B3LYP + Dispersion (Light) | [4, 4, 4] |
 | Best Calculated | -20488.464466 | Crystal - B3LYP + Dispersion (Tight) | [4, 4, 4] |
 | Best Calculated | -20487.371073 | Crystal - B3LYP (Tight) | [4, 4, 4] |
 | Best Calculated | -20452.260651 | Crystal - PBE (Tight) | [4, 4, 4] |
 | Best Calculated | -20452.807335 | Crystal - PBE + Dispersion (Tight) | [4, 4, 4] |
 | Calculated | -20273.385296 | Crystal - B3LYP + Dispersion (Light) | [5, 5, 5] |
 | Calculated | -20237.421553 | Crystal - PBE (Light) | [5, 5, 5] |
 | Calculated | -20273.387276 | Crystal - B3LYP + Dispersion (Light) | [6, 6, 6] |
 | Best Calculated | -20237.424884 | Crystal - PBE (Light) | [6, 6, 6] |
 | Calculated | -20272.329288 | Crystal - B3LYP (Light) | [7, 7, 7] |
 | Calculated | -20237.960133 | Crystal - PBE + Dispersion (Light) | [7, 7, 7] |
 | Best Calculated | -20272.329368 | Crystal - B3LYP (Light) | [8, 8, 8] |
 | Best Calculated | -20237.960336 | Crystal - PBE + Dispersion (Light) | [8, 8, 8] |