 | Published | | | |
 | Calculated | -2874.183712 | Crystal - PBE + Dispersion (Light) | [3, 3, 3] |
 | Calculated | -2873.894666 | Crystal - PBE (Light) | [3, 3, 3] |
 | Calculated | -2914.093128 | Crystal - PBE (Tight) | [3, 3, 3] |
 | Best Calculated | -2887.648544 | Crystal - B3LYP (Light) | [3, 3, 3] |
 | Calculated | -2885.734151 | Crystal - B3LYP (Light) | [4, 4, 4] |
 | Calculated | -2874.229314 | Crystal - PBE + Dispersion (Light) | [4, 4, 4] |
 | Calculated | -2873.940268 | Crystal - PBE (Light) | [4, 4, 4] |
 | Calculated | -2914.112988 | Crystal - PBE (Tight) | [4, 4, 4] |
 | Best Calculated | -2925.978034 | Crystal - B3LYP (Tight) | [4, 4, 4] |
 | Calculated | -2885.456418 | Crystal - B3LYP (Light) | [5, 5, 5] |
 | Calculated | -2925.977932 | Crystal - B3LYP (Tight) | [5, 5, 5] |
 | Best Calculated | -2874.236406 | Crystal - PBE + Dispersion (Light) | [5, 5, 5] |
 | Best Calculated | -2873.94736 | Crystal - PBE (Light) | [5, 5, 5] |
 | Best Calculated | -2914.113749 | Crystal - PBE (Tight) | [5, 5, 5] |