| 排序 | 催化剂 | Ebind(eV) | 金属电荷(e) | d带中心 | 电负性 | Eads(O2-side) | Eads(O2-end) | Eads(O) | Eads(NO) | CIF Download |
| 101 | Co1S2C2-opp | -5.75 | -0.58 | -1.19 | 5.85 | -1.04 | -0.83 | -0.50 | -2.26 | Download |
| 102 | Co1S2C2-hex | -6.53 | -0.48 | -0.86 | 5.85 | — | -0.88 | -0.95 | -2.05 | Download |
| 103 | Co1S2C2-pen | -5.47 | -0.62 | -1.04 | 5.85 | -0.69 | -0.70 | -0.36 | -2.08 | Download |
| 104 | Co1S1C3 | -6.78 | -0.70 | -0.96 | 5.82 | -1.11 | -0.81 | -0.76 | -2.34 | Download |
| 105 | Co1P4 | -6.20 | -0.02 | -1.32 | 4.80 | — | -0.54 | 0.15 | -1.58 | Download |
| 106 | Co1P3C1 | -6.09 | -0.21 | -1.22 | 5.05 | -0.29 | -0.44 | -0.17 | -1.52 | Download |
| 107 | Co1P2C2-opp | -5.09 | -0.42 | -1.19 | 5.30 | — | — | — | — | Download |
| 108 | Co1P2C2-hex | -6.22 | -0.44 | -1.11 | 5.30 | -1.59 | -1.30 | -0.89 | -2.62 | Download |
| 109 | Co1P2C2-pen | -5.73 | -0.36 | -1.36 | 5.30 | -0.55 | -0.44 | -0.60 | -2.09 | Download |
| 110 | Co1P1C3 | -6.07 | -0.57 | -1.15 | 5.55 | -1.20 | -1.10 | -1.44 | -2.43 | Download |
| 111 | Co1O4 | -0.89 | -0.80 | -1.07 | 8.30 | — | — | — | — | Download |
| 112 | Co1O3C1 | -4.02 | -0.69 | -0.74 | 7.67 | — | — | — | — | Download |
| 113 | Co1O2C2-opp | -6.03 | -0.84 | -1.01 | 7.05 | -0.78 | -0.96 | -0.89 | -2.18 | Download |
| 114 | Co1O2C2-hex | -5.16 | -0.63 | -0.77 | 7.05 | — | — | — | — | Download |
| 115 | Co1O2C2-pen | -6.36 | -0.77 | -0.96 | 7.05 | -1.09 | -0.67 | -0.58 | -2.23 | Download |
| 116 | Co1O1C3 | -6.85 | -0.78 | -1.04 | 6.43 | -1.48 | -1.19 | -1.21 | -2.70 | Download |
| 117 | Co1B4 | -5.20 | -0.14 | -1.12 | 4.38 | — | — | — | — | Download |
| 118 | Co1B3C1 | -5.19 | -0.24 | -0.85 | 4.73 | — | — | — | — | Download |
| 119 | Co1B2C2-opp | -4.96 | -0.29 | -0.75 | 5.09 | — | — | — | — | Download |
| 120 | Co1B2C2-hex | -6.48 | -0.47 | -0.80 | 5.09 | -1.52 | -1.02 | — | -2.17 | Download |
| 121 | Co1B2C2-pen | -4.74 | -0.30 | -0.71 | 5.09 | — | — | — | — | Download |
| 122 | Co1B1C3 | -5.95 | -0.47 | -0.89 | 5.45 | -1.49 | -0.91 | -2.95 | -2.06 | Download |