| 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 | Cu1O1C1S2-opp | -2.46 | -0.52 | -2.72 | 9.25 | — | — | — | — | Download |
| 2 | Cu1O1C1S2-hex | -2.96 | -0.56 | -2.80 | 9.25 | — | — | — | — | Download |
| 3 | Cu1O1C1S2-pen | -2.94 | -0.50 | -2.34 | 9.25 | — | — | — | — | Download |
| 4 | Cu1S1O1C2-opp | -3.74 | -0.66 | -3.13 | 9.22 | — | -0.20 | — | -0.59 | Download |
| 5 | Cu1S1O1C2-hex | -3.75 | -0.65 | -3.87 | 9.22 | -0.78 | -0.57 | 0.21 | -0.84 | Download |
| 6 | Cu1S1O1C2-pen | -4.05 | -0.66 | -3.49 | 9.22 | — | -0.52 | 0.40 | -0.75 | Download |
| 7 | Cu1S1C1O2-opp | -3.11 | -0.50 | -2.06 | 10.11 | — | — | — | — | Download |
| 8 | Cu1S1C1O2-hex | -2.23 | -0.56 | -2.14 | 10.11 | — | — | — | — | Download |
| 9 | Cu1S1C1O2-pen | -2.91 | -0.63 | -2.51 | 10.11 | — | — | — | — | Download |
| 10 | Cu1O1C1P2-opp | -2.37 | -0.51 | -3.62 | 8.47 | — | — | — | — | Download |
| 11 | Cu1O1C1P2-hex | -3.12 | -0.48 | -3.31 | 8.47 | — | — | — | — | Download |
| 12 | Cu1O1C1P2-pen | -2.44 | -0.47 | -3.53 | 8.47 | — | — | — | — | Download |
| 13 | Cu1P1O1C2-opp | -3.85 | -0.55 | -3.33 | 9.19 | — | — | — | — | Download |
| 14 | Cu1P1O1C2-hex | -4.09 | -0.57 | -3.62 | 9.19 | — | -0.49 | 0.18 | -0.60 | Download |
| 15 | Cu1P1O1C2-pen | -3.51 | -0.59 | -3.46 | 9.19 | — | -0.03 | — | — | Download |
| 16 | Cu1P1C1O2-opp | -3.48 | -0.44 | -2.15 | 10.97 | -0.74 | -0.45 | -2.16 | -1.04 | Download |
| 17 | Cu1P1C1O2-hex | -1.48 | -0.61 | -3.67 | 10.97 | — | — | — | — | Download |
| 18 | Cu1P1C1O2-pen | -3.23 | -0.59 | -3.04 | 10.97 | — | — | — | — | Download |
| 19 | Cu1O1C1B2-opp | -2.44 | -0.36 | -3.45 | 8.17 | — | — | — | — | Download |
| 20 | Cu1O1C1B2-hex | -3.95 | -0.28 | -2.16 | 8.17 | -0.73 | -0.42 | -2.57 | -1.14 | Download |
| 21 | Cu1O1C1B2-pen | -2.94 | -0.22 | -2.63 | 8.17 | — | — | — | — | Download |
| 22 | Cu1B1O1C2-opp | -4.44 | -0.43 | -2.77 | 8.68 | — | -0.02 | -2.09 | -0.47 | Download |
| 23 | Cu1B1O1C2-hex | -4.10 | -0.51 | -3.00 | 8.68 | -2.50 | -0.01 | -3.67 | -1.49 | Download |
| 24 | Cu1B1O1C2-pen | -3.89 | -0.49 | -2.84 | 8.68 | — | -0.18 | -2.25 | -0.87 | Download |
| 25 | Cu1B1C1O2-opp | -3.26 | -0.34 | -2.07 | 9.57 | — | — | — | — | Download |
| 26 | Cu1B1C1O2-hex | -2.29 | -0.45 | -3.42 | 9.57 | — | — | — | — | Download |
| 27 | Cu1B1C1O2-pen | -4.05 | -0.50 | -3.66 | 9.57 | — | -0.08 | -2.64 | -0.74 | Download |
| 28 | Cu1N1C1S2-opp | -2.98 | -0.61 | -3.12 | 8.85 | — | — | — | — | Download |
| 29 | Cu1N1C1S2-hex | -4.32 | -0.66 | -2.81 | 8.85 | — | 0.03 | — | -0.24 | Download |
| 30 | Cu1N1C1S2-pen | -3.24 | -0.57 | -2.81 | 8.85 | — | — | — | — | Download |
| 31 | Cu1S1N1C2-opp | -5.22 | -0.70 | -3.82 | 8.82 | — | — | — | — | Download |
| 32 | Cu1S1N1C2-hex | -4.93 | -0.67 | -3.85 | 8.82 | — | — | 1.29 | -0.18 | Download |
| 33 | Cu1S1N1C2-pen | -5.25 | -0.69 | -3.93 | 8.82 | — | 0.10 | 1.97 | — | Download |
| 34 | Cu1S1C1N2-opp | -4.37 | -0.77 | -3.32 | 9.31 | — | -0.18 | — | -0.37 | Download |
| 35 | Cu1S1C1N2-hex | -4.18 | -0.75 | -3.58 | 9.31 | — | — | — | -0.17 | Download |
| 36 | Cu1S1C1N2-pen | -4.52 | -0.72 | -3.56 | 9.31 | — | — | 1.22 | -0.19 | Download |
| 37 | Cu1N1C1P2-opp | -3.33 | -0.48 | -3.40 | 8.07 | — | — | — | — | Download |
| 38 | Cu1N1C1P2-hex | -4.33 | -0.47 | -3.34 | 8.07 | — | — | — | — | Download |
| 39 | Cu1N1C1P2-pen | -3.24 | -0.49 | -3.47 | 8.07 | — | — | — | — | Download |
| 40 | Cu1P1N1C2-opp | -4.85 | -0.59 | -3.25 | 8.43 | — | — | — | — | Download |
| 41 | Cu1P1N1C2-hex | -4.80 | -0.60 | -3.61 | 8.43 | — | — | — | — | Download |
| 42 | Cu1P1N1C2-pen | -4.59 | -0.62 | -3.32 | 8.43 | — | — | — | -0.49 | Download |
| 43 | Cu1P1C1N2-opp | -4.55 | -0.69 | -3.43 | 8.92 | — | — | -1.35 | -0.25 | Download |
| 44 | Cu1P1C1N2-hex | -4.32 | -0.64 | -3.34 | 8.92 | — | — | — | — | Download |
| 45 | Cu1P1C1N2-pen | -5.06 | -0.65 | -3.47 | 8.92 | — | — | — | — | Download |
| 46 | Cu1N1C1O2-opp | -3.29 | -0.76 | -2.58 | 10.57 | — | — | — | — | Download |
| 47 | Cu1N1C1O2-hex | -3.21 | -0.80 | -3.22 | 10.57 | — | — | — | — | Download |
| 48 | Cu1N1C1O2-pen | -2.98 | -0.80 | -3.19 | 10.57 | — | — | — | — | Download |
| 49 | Cu1O1N1C2-opp | -5.18 | -0.82 | -3.59 | 9.68 | — | -0.18 | 0.68 | -0.83 | Download |
| 50 | Cu1O1N1C2-hex | -4.56 | -0.74 | -3.89 | 9.68 | — | -0.09 | 0.94 | -0.19 | Download |
| 51 | Cu1O1N1C2-pen | -5.77 | -0.76 | -4.07 | 9.68 | — | -0.06 | 1.23 | -0.14 | Download |
| 52 | Cu1O1C1N2-opp | -4.41 | -0.82 | -3.42 | 10.17 | — | -0.06 | 0.78 | -0.66 | Download |
| 53 | Cu1O1C1N2-hex | -4.76 | -0.84 | -2.96 | 10.17 | — | -0.14 | 0.85 | -0.76 | Download |
| 54 | Cu1O1C1N2-pen | -4.35 | -0.81 | -3.04 | 10.17 | — | -0.27 | 0.52 | -0.82 | Download |
| 55 | Cu1N1C1B2-opp | -3.27 | -0.39 | -3.71 | 7.77 | — | — | — | — | Download |
| 56 | Cu1N1C1B2-hex | -5.56 | -0.39 | -2.52 | 7.77 | -0.42 | -0.28 | — | -1.21 | Download |
| 57 | Cu1N1C1B2-pen | -3.24 | -0.27 | -2.38 | 7.77 | — | — | — | — | Download |
| 58 | Cu1B1N1C2-opp | -5.10 | -0.46 | -2.36 | 8.28 | — | -0.02 | -1.79 | -0.56 | Download |
| 59 | Cu1B1N1C2-hex | -4.22 | -0.53 | -2.65 | 8.28 | — | -0.01 | -3.13 | -1.61 | Download |
| 60 | Cu1B1N1C2-pen | -4.76 | -0.52 | -2.40 | 8.28 | -0.08 | -0.05 | 1.08 | -0.73 | Download |
| 61 | Cu1B1C1N2-opp | -4.71 | -0.62 | -2.99 | 8.77 | -1.22 | -0.04 | -2.40 | -0.58 | Download |
| 62 | Cu1B1C1N2-hex | -5.32 | -0.53 | -2.71 | 8.77 | — | -0.01 | 1.63 | -0.16 | Download |
| 63 | Cu1B1C1N2-pen | -5.37 | -0.52 | -2.88 | 8.77 | — | -0.02 | -1.95 | -0.23 | Download |
| 64 | Cu1O3S1 | -1.11 | -0.65 | -2.79 | 11.00 | — | — | — | — | Download |
| 65 | Cu1O2S2-opp | -1.70 | -0.52 | -3.02 | 10.14 | — | — | — | — | Download |
| 66 | Cu1O2S2-hex | -0.65 | -0.61 | -2.85 | 10.14 | — | — | — | — | Download |
| 67 | Cu1O2S2-pen | -1.34 | -0.60 | -2.88 | 10.14 | — | — | — | — | Download |
| 68 | Cu1O1S3 | -1.31 | -0.48 | -2.99 | 9.28 | — | — | — | — | Download |
| 69 | Cu1O3P1 | -1.64 | -0.47 | -2.01 | 10.61 | — | — | — | — | Download |
| 70 | Cu1O2P2-opp | -1.63 | -0.32 | -2.71 | 9.36 | — | — | — | — | Download |
| 71 | Cu1O2P2-hex | -1.69 | -0.53 | -3.73 | 9.36 | — | — | — | — | Download |
| 72 | Cu1O2P2-pen | -2.17 | -0.48 | -2.79 | 9.36 | — | — | — | — | Download |
| 73 | Cu1O1P3 | -2.42 | -0.37 | -3.49 | 8.11 | — | — | — | — | Download |
| 74 | Cu1O3B1 | -2.27 | 0.01 | -1.56 | 10.46 | — | — | — | — | Download |
| 75 | Cu1O2B2-opp | -3.26 | -0.10 | -2.64 | 9.06 | — | — | — | — | Download |
| 76 | Cu1O2B2-hex | -2.20 | -0.25 | -3.09 | 9.06 | — | — | — | — | Download |
| 77 | Cu1O2B2-pen | -3.86 | -0.21 | -2.92 | 9.06 | — | -0.35 | -2.97 | -0.71 | Download |
| 78 | Cu1O1B3 | -3.00 | -0.12 | -2.94 | 7.66 | — | — | — | — | Download |
| 79 | Cu1N1S3 | -2.21 | -0.51 | -2.50 | 8.88 | — | — | — | — | Download |
| 80 | Cu1N2S2-opp | -2.31 | -0.62 | -2.24 | 9.34 | — | — | — | — | Download |
| 81 | Cu1N2S2-hex | -3.45 | -0.72 | -3.12 | 9.34 | — | — | — | — | Download |
| 82 | Cu1N2S2-pen | -3.30 | -0.66 | -2.59 | 9.34 | — | — | — | — | Download |
| 83 | Cu1N3S1 | -3.70 | -0.80 | -2.89 | 9.80 | — | -0.14 | 0.95 | -0.52 | Download |
| 84 | Cu1N1P3 | -3.04 | -0.40 | -3.48 | 7.71 | — | — | — | — | Download |
| 85 | Cu1N2P2-opp | -2.94 | -0.56 | -3.55 | 8.56 | — | — | — | — | Download |
| 86 | Cu1N2P2-hex | -3.09 | -0.57 | -3.27 | 8.56 | — | — | — | — | Download |
| 87 | Cu1N2P2-pen | -3.56 | -0.56 | -3.46 | 8.56 | — | -0.05 | — | -0.12 | Download |
| 88 | Cu1N3P1 | -3.99 | -0.72 | -3.44 | 9.41 | — | -0.07 | — | -0.10 | Download |
| 89 | Cu1N1O3 | -1.38 | -0.73 | -1.89 | 11.46 | — | — | — | — | Download |
| 90 | Cu1N2O2-opp | -2.46 | -0.72 | -1.85 | 11.06 | — | — | — | — | Download |
| 91 | Cu1N2O2-hex | -2.60 | -0.85 | -2.69 | 11.06 | — | — | — | — | Download |
| 92 | Cu1N2O2-pen | -2.08 | -0.80 | -2.34 | 11.06 | — | — | — | — | Download |
| 93 | Cu1N3O1 | -3.78 | -0.86 | -2.90 | 10.66 | — | -0.39 | 0.58 | -0.91 | Download |
| 94 | Cu1N1B3 | -3.56 | -0.25 | -3.25 | 7.26 | -0.64 | -0.53 | -3.29 | -1.06 | Download |
| 95 | Cu1N2B2-opp | -2.96 | -0.50 | -3.40 | 8.26 | — | — | — | — | Download |
| 96 | Cu1N2B2-hex | -5.76 | -0.33 | -1.83 | 8.26 | — | -0.10 | 0.94 | -0.76 | Download |
| 97 | Cu1N2B2-pen | -4.07 | -0.28 | -2.62 | 8.26 | — | -0.04 | -2.96 | -1.33 | Download |
| 98 | Cu1N3B1 | -4.64 | -0.63 | -3.39 | 9.26 | — | -0.10 | -2.00 | -0.77 | Download |
| 99 | Cu1S4 | -2.01 | -0.51 | -3.36 | 8.42 | — | — | — | — | Download |
| 100 | Cu1S3C1 | -3.18 | -0.52 | -3.35 | 8.39 | — | — | — | — | Download |