| ID | Formula | Picture | Source | Geometry | SG | Q | HOMO | LUMO | crystal |
|---|
| BDOPV-F4 | C26F4H8N2O6 |  | base_CAM-B3LYPp2p_label | base_CAM-B3LYPp2p | 2/m | 0 | -7.46 | -2.73 | cryst_PBE-D3paw600 |
| G7 | C26H12N6S6Si |  | baseR_CAM-B3LYPp2p | base_CAM-B3LYPp2p | mm2y | 0 | NaN | NaN | |
| IDTBR-EH | |  | base_CAM-B3LYPp2p_label | | | 0 | NaN | NaN | cryst_PBE-D3paw400 |
| IDTBR-o | C36H16N6O2S8 |  | base_CAM-B3LYPp2p_label | base_CAM-B3LYPp2p | 2/m | 0 | -6.39 | -2.33 | cryst_PBE-D3paw600 |
| ITIC | C46H18N4O2S4 |  | base_CAM-B3LYPp2p_label | base_CAM-B3LYPp2p | 2/m | 0 | -6.65 | -2.37 | cryst_PBE-D3paw400 |
| ITIC-Th | |  | base_CAM-B3LYPp2p_label | | | 0 | NaN | NaN | cryst_PBE-D3paw400 |
| ITIC1Cl | C46Cl2H16N4O2S4 |  | base_CAM-B3LYPp2p_label | base_CAM-B3LYPp2p | 2/m | 0 | -6.70 | -2.48 | cryst_PBE-D3paw600 |
| ITIC2ClH | C46Cl2H16N4O2S4 |  | base_CAM-B3LYPp2p_label | base_CAM-B3LYPp2p | m | 0 | -6.74 | -2.53 | cryst_PBE-D3paw400 |
| R24 | C34H16N6S8Si |  | base_CAM-B3LYPp2p | base_CAM-B3LYPp2p | mm2y | 0 | -6.23 | -2.13 | cryst_PBE-D3paw600 |
| T1 | C36F2H16N4S8Si |  | base_CAM-B3LYPp2p_label | base_CAM-B3LYPp2p | | 0 | -6.05 | -1.84 | cryst_PBE-D3paw600 |
| T1A | C36F2H16N4S8Si |  | base_CAM-B3LYPp2p_label | base_CAM-B3LYPp2p | mm2y | 0 | -6.07 | -1.84 | cryst_PBE-D3paw600 |
| Y6 | C44F4H10N8O2S5 |  | base_CAM-B3LYPp2p_label | base_CAM-B3LYPp2p | mm2y | 0 | -6.74 | -2.61 | cryst_PBE-D3paw400 |