| 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 | Mn1S2C2-opp | -4.00 | -1.05 | -1.00 | 4.36 | -2.16 | -1.55 | -2.27 | -3.21 | Download |
| 102 | Mn1S2C2-hex | -5.10 | -0.97 | -0.81 | 4.36 | -2.09 | -1.40 | -2.36 | -2.63 | Download |
| 103 | Mn1S2C2-pen | -3.96 | -0.96 | -0.52 | 4.36 | -1.84 | -1.51 | -2.16 | -2.31 | Download |
| 104 | Mn1S1C3 | -5.79 | -1.07 | -0.61 | 4.34 | -1.55 | - | -2.02 | -2.03 | Download |
| 105 | Mn1P4 | -4.54 | -0.39 | -0.48 | 3.61 | -1.41 | -1.60 | -2.23 | -3.20 | Download |
| 106 | Mn1P3C1 | -4.37 | -0.64 | -0.60 | 3.79 | -1.65 | -1.57 | -2.10 | -2.37 | Download |
| 107 | Mn1P2C2-opp | -3.72 | -0.87 | -0.40 | 3.97 | — | — | — | — | Download |
| 108 | Mn1P2C2-hex | -4.66 | -0.89 | -0.64 | 3.97 | -2.25 | -1.75 | -2.69 | -2.76 | Download |
| 109 | Mn1P2C2-pen | -4.32 | -0.71 | -0.65 | 3.97 | -1.75 | -1.37 | -2.10 | -2.60 | Download |
| 110 | Mn1P1C3 | -4.84 | -1.03 | -0.54 | 4.15 | -2.41 | -1.82 | -2.75 | -2.49 | Download |
| 111 | Mn1O4 | -0.40 | -0.78 | -1.85 | 6.11 | — | — | — | — | Download |
| 112 | Mn1O3C1 | -2.54 | -1.11 | -1.12 | 5.66 | — | — | — | — | Download |
| 113 | Mn1O2C2-opp | -4.99 | -1.21 | -0.99 | 5.22 | -2.12 | -1.56 | -2.20 | -2.40 | Download |
| 114 | Mn1O2C2-hex | -3.97 | -1.11 | -0.84 | 5.22 | -2.17 | -1.46 | -2.06 | -2.55 | Download |
| 115 | Mn1O2C2-pen | -5.26 | -1.13 | -0.94 | 5.22 | -2.02 | -1.25 | -1.99 | -2.11 | Download |
| 116 | Mn1O1C3 | -6.02 | -1.13 | -0.66 | 4.77 | -1.92 | -1.47 | -2.12 | -2.38 | Download |
| 117 | Mn1B4 | -3.57 | -0.69 | -0.52 | 3.31 | — | — | — | — | Download |
| 118 | Mn1B3C1 | -3.63 | -0.72 | -0.25 | 3.56 | — | — | — | — | Download |
| 119 | Mn1B2C2-opp | -3.29 | -0.68 | -0.03 | 3.82 | — | — | — | — | Download |
| 120 | Mn1B2C2-hex | -5.25 | -0.96 | -0.72 | 3.82 | -2.11 | -1.40 | -2.24 | -2.20 | Download |
| 121 | Mn1B2C2-pen | -3.19 | -0.71 | 0.05 | 3.82 | — | — | — | — | Download |
| 122 | Mn1B1C3 | -4.61 | -0.89 | -0.23 | 4.07 | -2.11 | -1.33 | -2.40 | -2.21 | Download |