| 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 | Cr1S2C2-opp | -3.99 | -1.07 | -0.31 | 4.30 | — | — | — | — | Download |
| 102 | Cr1S2C2-hex | -4.80 | -1.02 | 0.37 | 4.30 | -2.58 | -2.00 | -3.12 | -2.72 | Download |
| 103 | Cr1S2C2-pen | -4.02 | -1.04 | 0.44 | 4.30 | -2.03 | — | -2.97 | — | Download |
| 104 | Cr1S1C3 | -5.23 | -1.10 | -0.22 | 4.29 | -2.77 | -1.70 | -3.11 | -2.64 | Download |
| 105 | Cr1P4 | -4.15 | -0.61 | -0.36 | 3.55 | -2.29 | -2.34 | -3.39 | -2.97 | Download |
| 106 | Cr1P3C1 | -4.07 | -0.86 | 0.10 | 3.73 | -2.40 | -1.71 | -2.70 | -2.97 | Download |
| 107 | Cr1P2C2-opp | -3.63 | -1.00 | 0.02 | 3.91 | — | — | — | — | Download |
| 108 | Cr1P2C2-hex | -4.30 | -1.00 | -0.07 | 3.91 | -2.89 | -2.19 | -3.35 | -2.45 | Download |
| 109 | Cr1P2C2-pen | -4.24 | -0.94 | -0.25 | 3.91 | -2.27 | -1.73 | -2.72 | -2.58 | Download |
| 110 | Cr1P1C3 | -4.64 | -1.05 | -0.17 | 4.09 | -2.89 | -1.95 | -3.02 | -2.83 | Download |
| 111 | Cr1O4 | -0.29 | -0.99 | 0.52 | 6.05 | — | — | — | — | Download |
| 112 | Cr1O3C1 | -3.12 | -1.16 | -0.20 | 5.61 | — | — | — | — | Download |
| 113 | Cr1O2C2-opp | -5.10 | -1.17 | 0.38 | 5.16 | -2.77 | — | -2.89 | -2.76 | Download |
| 114 | Cr1O2C2-hex | -3.66 | -1.11 | 0.41 | 5.16 | — | — | — | — | Download |
| 115 | Cr1O2C2-pen | -5.27 | -1.11 | 0.68 | 5.16 | -2.22 | -1.76 | -2.66 | -2.71 | Download |
| 116 | Cr1O1C3 | -5.64 | -1.14 | 0.22 | 4.72 | -2.73 | -1.95 | -3.29 | -2.55 | Download |
| 117 | Cr1B4 | -3.28 | -0.80 | 0.31 | 3.25 | — | — | — | — | Download |
| 118 | Cr1B3C1 | -3.19 | -0.85 | 0.34 | 3.51 | — | — | — | — | Download |
| 119 | Cr1B2C2-opp | -2.75 | -0.85 | 0.40 | 3.76 | — | — | — | — | Download |
| 120 | Cr1B2C2-hex | -5.05 | -1.04 | 0.38 | 3.76 | -2.36 | -1.65 | -2.72 | -2.43 | Download |
| 121 | Cr1B2C2-pen | -2.61 | -0.88 | 0.18 | 3.76 | — | — | — | — | Download |
| 122 | Cr1B1C3 | -4.34 | -1.06 | 0.14 | 4.02 | -2.35 | -1.68 | -2.80 | -2.44 | Download |