| 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 |
| 1 | Co1O1C1S2-opp | -4.60 | -0.49 | -1.01 | 6.47 | — | — | — | — | Download |
| 2 | Co1O1C1S2-hex | -4.97 | -0.50 | -0.73 | 6.47 | — | — | — | — | Download |
| 3 | Co1O1C1S2-pen | -4.89 | -0.49 | -0.84 | 6.47 | — | — | — | — | Download |
| 4 | Co1S1O1C2-opp | -5.85 | -0.66 | -0.96 | 6.45 | -0.86 | -0.71 | -0.37 | -2.05 | Download |
| 5 | Co1S1O1C2-hex | -6.01 | -0.57 | -0.83 | 6.45 | -0.77 | -0.77 | -1.01 | -1.88 | Download |
| 6 | Co1S1O1C2-pen | -6.22 | -0.65 | -0.89 | 6.45 | -0.89 | -0.89 | -0.57 | -2.18 | Download |
| 7 | Co1S1C1O2-opp | -4.27 | -0.66 | -0.86 | 7.07 | — | — | — | — | Download |
| 8 | Co1S1C1O2-hex | -4.30 | -0.56 | -0.83 | 7.07 | — | — | — | — | Download |
| 9 | Co1S1C1O2-pen | -4.84 | -0.63 | -0.85 | 7.07 | — | — | — | — | Download |
| 10 | Co1O1C1P2-opp | -4.33 | -0.41 | -0.97 | 5.92 | — | — | — | — | Download |
| 11 | Co1O1C1P2-hex | -5.12 | -0.40 | -1.16 | 5.92 | — | — | — | — | Download |
| 12 | Co1O1C1P2-pen | -4.66 | -0.35 | -1.13 | 5.92 | — | — | — | — | Download |
| 13 | Co1P1O1C2-opp | -5.13 | -0.57 | -1.11 | 6.17 | — | — | — | — | Download |
| 14 | Co1P1O1C2-hex | -6.04 | -0.51 | -0.88 | 6.17 | -1.37 | -1.17 | -1.66 | -2.34 | Download |
| 15 | Co1P1O1C2-pen | -4.90 | -0.48 | -0.97 | 6.17 | — | — | — | — | Download |
| 16 | Co1P1C1O2-opp | -4.42 | -0.57 | -0.73 | 6.80 | — | — | — | — | Download |
| 17 | Co1P1C1O2-hex | -3.24 | -0.52 | -0.91 | 6.80 | — | — | — | — | Download |
| 18 | Co1P1C1O2-pen | -4.89 | -0.53 | -0.73 | 6.80 | — | — | — | — | Download |
| 19 | Co1O1C1B2-opp | -4.62 | -0.22 | -0.96 | 5.71 | — | — | — | — | Download |
| 20 | Co1O1C1B2-hex | -5.22 | -0.44 | -1.17 | 5.71 | — | — | — | — | Download |
| 21 | Co1O1C1B2-pen | -4.55 | -0.19 | -0.89 | 5.71 | — | — | — | — | Download |
| 22 | Co1B1O1C2-opp | -5.23 | -0.53 | -1.00 | 6.07 | — | — | — | — | Download |
| 23 | Co1B1O1C2-hex | -6.09 | -0.45 | -0.98 | 6.07 | -1.54 | -1.16 | -3.65 | -2.46 | Download |
| 24 | Co1B1O1C2-pen | -5.05 | -0.53 | -1.12 | 6.07 | — | — | — | — | Download |
| 25 | Co1B1C1O2-opp | -4.80 | -0.54 | -1.19 | 6.69 | — | — | — | — | Download |
| 26 | Co1B1C1O2-hex | -3.41 | -0.37 | -0.67 | 6.69 | — | — | — | — | Download |
| 27 | Co1B1C1O2-pen | -5.17 | -0.52 | -1.03 | 6.69 | — | — | — | — | Download |
| 28 | Co1N1C1S2-opp | -5.59 | -0.51 | -0.73 | 6.19 | -0.25 | -0.13 | 0.40 | -1.01 | Download |
| 29 | Co1N1C1S2-hex | -6.47 | -0.53 | -0.73 | 6.19 | — | -0.75 | -0.44 | -1.83 | Download |
| 30 | Co1N1C1S2-pen | -5.75 | -0.51 | -0.83 | 6.19 | -1.13 | -0.77 | -0.47 | -1.94 | Download |
| 31 | Co1S1N1C2-opp | -7.04 | -0.65 | -0.73 | 6.17 | -0.86 | -0.73 | -0.35 | -1.90 | Download |
| 32 | Co1S1N1C2-hex | -6.96 | -0.60 | -0.53 | 6.17 | -0.65 | -0.47 | -0.41 | -1.86 | Download |
| 33 | Co1S1N1C2-pen | -7.04 | -0.65 | -0.62 | 6.17 | -0.63 | -0.62 | -0.45 | -1.93 | Download |
| 34 | Co1S1C1N2-opp | -6.85 | -0.72 | -0.82 | 6.51 | -0.41 | -0.50 | -0.23 | -1.47 | Download |
| 35 | Co1S1C1N2-hex | -6.56 | -0.73 | -0.87 | 6.51 | — | -0.61 | 0.13 | -1.79 | Download |
| 36 | Co1S1C1N2-pen | -7.01 | -0.71 | -0.85 | 6.51 | -0.39 | -0.54 | -0.09 | -1.55 | Download |
| 37 | Co1N1C1P2-opp | -5.22 | -0.42 | -0.95 | 5.64 | — | — | — | — | Download |
| 38 | Co1N1C1P2-hex | -6.57 | -0.44 | -1.09 | 5.64 | -0.89 | -0.74 | -0.45 | -1.75 | Download |
| 39 | Co1N1C1P2-pen | -5.46 | -0.36 | -1.12 | 5.64 | -0.65 | -0.61 | -0.47 | -1.80 | Download |
| 40 | Co1P1N1C2-opp | -6.45 | -0.59 | -0.99 | 5.89 | -1.20 | -0.89 | -0.79 | -2.50 | Download |
| 41 | Co1P1N1C2-hex | -6.44 | -0.63 | -0.87 | 5.89 | -1.04 | -0.89 | -0.73 | -2.42 | Download |
| 42 | Co1P1N1C2-pen | -6.18 | -0.60 | -1.12 | 5.89 | -1.02 | -0.61 | -1.42 | -2.43 | Download |
| 43 | Co1P1C1N2-opp | -6.83 | -0.64 | -0.80 | 6.24 | -0.35 | — | -1.45 | -1.46 | Download |
| 44 | Co1P1C1N2-hex | -5.62 | -0.65 | -1.09 | 6.24 | -0.92 | -0.73 | -1.21 | -2.39 | Download |
| 45 | Co1P1C1N2-pen | -6.82 | -0.65 | -0.58 | 6.24 | -0.65 | -0.56 | -1.77 | -1.82 | Download |
| 46 | Co1N1C1O2-opp | -5.29 | -0.74 | -0.63 | 7.39 | — | -0.66 | -0.62 | -1.70 | Download |
| 47 | Co1N1C1O2-hex | -5.66 | -0.73 | -1.02 | 7.39 | — | -0.81 | -0.95 | -1.80 | Download |
| 48 | Co1N1C1O2-pen | -5.34 | -0.70 | -0.58 | 7.39 | — | -0.72 | -0.63 | -1.73 | Download |
| 49 | Co1O1N1C2-opp | -7.03 | -0.78 | -0.56 | 6.77 | -1.22 | -1.19 | -1.04 | -2.43 | Download |
| 50 | Co1O1N1C2-hex | -6.34 | -0.69 | -0.56 | 6.77 | — | -0.91 | -0.95 | -2.17 | Download |
| 51 | Co1O1N1C2-pen | -7.52 | -0.80 | -0.81 | 6.77 | — | -0.91 | -0.83 | -2.20 | Download |
| 52 | Co1O1C1N2-opp | -6.91 | -0.78 | -0.85 | 7.11 | — | -0.72 | -0.36 | -1.82 | Download |
| 53 | Co1O1C1N2-hex | -6.86 | -0.93 | -1.02 | 7.11 | — | -0.97 | -0.36 | -2.07 | Download |
| 54 | Co1O1C1N2-pen | -6.76 | -0.78 | -0.87 | 7.11 | — | -0.83 | -0.51 | -1.81 | Download |
| 55 | Co1N1C1B2-opp | -5.08 | -0.31 | -0.72 | 5.43 | — | — | — | — | Download |
| 56 | Co1N1C1B2-hex | -7.52 | -0.56 | -0.92 | 5.43 | -1.18 | -1.15 | -3.29 | -2.38 | Download |
| 57 | Co1N1C1B2-pen | -5.08 | -0.26 | -0.68 | 5.43 | — | — | — | — | Download |
| 58 | Co1B1N1C2-opp | -6.31 | -0.56 | -0.98 | 5.79 | -1.24 | -1.41 | -3.19 | -2.48 | Download |
| 59 | Co1B1N1C2-hex | -6.13 | -0.52 | -0.98 | 5.79 | -1.13 | -1.09 | -3.43 | -2.35 | Download |
| 60 | Co1B1N1C2-pen | -6.51 | -0.58 | -1.10 | 5.79 | -1.17 | -1.10 | -1.15 | -2.24 | Download |
| 61 | Co1B1C1N2-opp | -6.50 | -0.57 | -0.82 | 6.13 | -1.13 | -1.11 | -3.06 | -2.29 | Download |
| 62 | Co1B1C1N2-hex | -6.10 | -0.64 | -0.99 | 6.13 | -1.30 | -1.25 | -2.71 | -2.54 | Download |
| 63 | Co1B1C1N2-pen | -6.35 | -0.61 | -0.89 | 6.13 | -1.43 | -1.35 | -3.48 | -2.69 | Download |
| 64 | Co1O3S1 | -1.70 | -0.69 | -0.95 | 7.69 | — | — | — | — | Download |
| 65 | Co1O2S2-opp | -2.31 | -0.67 | -1.32 | 7.09 | — | — | — | — | Download |
| 66 | Co1O2S2-hex | -2.36 | -0.49 | -0.99 | 7.09 | — | — | — | — | Download |
| 67 | Co1O2S2-pen | -2.36 | -0.51 | -0.84 | 7.09 | — | — | — | — | Download |
| 68 | Co1O1S3 | -2.53 | -0.42 | -1.35 | 6.49 | — | — | — | — | Download |
| 69 | Co1O3P1 | -2.26 | -0.58 | -0.78 | 7.42 | — | — | — | — | Download |
| 70 | Co1O2P2-opp | -3.05 | -0.47 | -1.32 | 6.55 | — | — | — | — | Download |
| 71 | Co1O2P2-hex | -3.29 | -0.39 | -1.03 | 6.55 | — | — | — | — | Download |
| 72 | Co1O2P2-pen | -3.77 | -0.34 | -1.05 | 6.55 | — | — | — | — | Download |
| 73 | Co1O1P3 | -4.59 | -0.24 | -1.17 | 5.67 | — | — | — | — | Download |
| 74 | Co1O3B1 | -3.08 | -0.43 | -0.89 | 7.32 | — | — | — | — | Download |
| 75 | Co1O2B2-opp | -4.44 | -0.28 | -0.82 | 6.34 | — | — | — | — | Download |
| 76 | Co1O2B2-hex | -2.89 | -0.33 | -1.13 | 6.34 | — | — | — | — | Download |
| 77 | Co1O2B2-pen | -4.59 | -0.28 | -0.82 | 6.34 | — | — | — | — | Download |
| 78 | Co1O1B3 | -4.50 | -0.14 | -0.90 | 5.36 | — | — | — | — | Download |
| 79 | Co1N1S3 | -4.07 | -0.45 | -1.22 | 6.21 | — | — | — | — | Download |
| 80 | Co1N2S2-opp | -4.39 | -0.60 | -1.20 | 6.53 | — | — | — | — | Download |
| 81 | Co1N2S2-hex | -5.61 | -0.60 | -0.76 | 6.53 | -0.30 | -0.58 | -0.23 | -1.71 | Download |
| 82 | Co1N2S2-pen | -5.34 | -0.58 | -0.95 | 6.53 | — | -0.61 | -0.26 | -1.33 | Download |
| 83 | Co1N3S1 | -6.13 | -0.72 | -0.70 | 6.85 | -0.32 | -0.51 | 0.25 | -1.34 | Download |
| 84 | Co1N1P3 | -5.58 | -0.28 | -1.54 | 5.39 | -0.34 | -0.46 | -0.12 | -1.58 | Download |
| 85 | Co1N2P2-opp | -5.38 | -0.51 | -1.06 | 5.99 | -0.84 | -0.76 | -0.34 | -1.72 | Download |
| 86 | Co1N2P2-hex | -5.14 | -0.48 | -1.21 | 5.99 | — | — | — | — | Download |
| 87 | Co1N2P2-pen | -5.69 | -0.43 | -1.13 | 5.99 | — | -0.69 | -0.10 | -1.50 | Download |
| 88 | Co1N3P1 | -6.05 | -0.72 | -0.87 | 6.58 | -0.24 | -0.46 | -0.11 | -1.42 | Download |
| 89 | Co1N1O3 | -2.52 | -0.77 | -0.93 | 8.02 | — | — | — | — | Download |
| 90 | Co1N2O2-opp | -4.12 | -0.79 | -0.98 | 7.74 | — | — | — | — | Download |
| 91 | Co1N2O2-hex | -4.74 | -0.80 | -0.78 | 7.74 | — | — | — | — | Download |
| 92 | Co1N2O2-pen | -4.11 | -0.79 | -0.93 | 7.74 | — | — | — | — | Download |
| 93 | Co1N3O1 | -6.16 | -0.82 | -0.82 | 7.46 | — | -0.52 | -0.11 | -1.43 | Download |
| 94 | Co1N1B3 | -5.34 | -0.25 | -0.90 | 5.08 | -1.98 | -1.25 | -3.44 | -2.75 | Download |
| 95 | Co1N2B2-opp | -5.23 | -0.36 | -0.91 | 5.78 | — | — | — | — | Download |
| 96 | Co1N2B2-hex | -6.77 | -0.61 | -0.83 | 5.78 | -1.53 | -1.48 | -1.49 | -2.64 | Download |
| 97 | Co1N2B2-pen | -5.09 | -0.30 | -0.95 | 5.78 | — | — | — | — | Download |
| 98 | Co1N3B1 | -5.86 | -0.63 | -0.76 | 6.48 | -1.24 | -1.22 | -3.01 | -2.72 | Download |
| 99 | Co1S4 | -4.27 | -0.33 | -0.98 | 5.89 | — | — | — | — | Download |
| 100 | Co1S3C1 | -5.61 | -0.38 | -0.97 | 5.87 | -0.38 | -0.52 | 0.02 | -1.45 | Download |