| 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 | Fe1O1C1S2-opp | -3.60 | -0.59 | -0.68 | 5.59 | — | — | — | — | Download |
| 2 | Fe1O1C1S2-hex | -4.22 | -0.72 | -0.92 | 5.59 | — | — | — | — | Download |
| 3 | Fe1O1C1S2-pen | -3.97 | -0.61 | -0.90 | 5.59 | — | — | — | — | Download |
| 4 | Fe1S1O1C2-opp | -4.74 | -0.76 | -0.56 | 5.57 | — | — | — | — | Download |
| 5 | Fe1S1O1C2-hex | -5.27 | -0.86 | -1.07 | 5.57 | -1.86 | -1.24 | -1.86 | -2.70 | Download |
| 6 | Fe1S1O1C2-pen | -5.61 | -0.75 | -0.49 | 5.57 | -1.30 | -0.99 | -1.59 | -2.54 | Download |
| 7 | Fe1S1C1O2-opp | -3.76 | -0.86 | -0.99 | 6.11 | — | — | — | — | Download |
| 8 | Fe1S1C1O2-hex | -3.55 | -0.77 | -0.93 | 6.11 | — | — | — | — | Download |
| 9 | Fe1S1C1O2-pen | -4.21 | -0.79 | -0.86 | 6.11 | — | — | — | — | Download |
| 10 | Fe1O1C1P2-opp | -3.88 | -0.66 | -1.00 | 5.12 | — | — | — | — | Download |
| 11 | Fe1O1C1P2-hex | -4.27 | -0.55 | -0.67 | 5.12 | — | — | — | — | Download |
| 12 | Fe1O1C1P2-pen | -4.03 | -0.58 | -0.97 | 5.12 | — | — | — | — | Download |
| 13 | Fe1P1O1C2-opp | -4.67 | -0.80 | -1.16 | 5.34 | — | — | — | — | Download |
| 14 | Fe1P1O1C2-hex | -5.47 | -0.72 | -0.82 | 5.34 | -2.21 | -1.56 | -2.27 | -2.95 | Download |
| 15 | Fe1P1O1C2-pen | -4.44 | -0.66 | -0.74 | 5.34 | — | — | — | — | Download |
| 16 | Fe1P1C1O2-opp | -3.91 | -0.76 | -0.85 | 5.87 | — | — | — | — | Download |
| 17 | Fe1P1C1O2-hex | -2.12 | -0.68 | -0.63 | 5.87 | — | — | — | — | Download |
| 18 | Fe1P1C1O2-pen | -4.24 | -0.72 | -0.85 | 5.87 | — | — | — | — | Download |
| 19 | Fe1O1C1B2-opp | -3.70 | -0.43 | -0.54 | 4.94 | — | — | — | — | Download |
| 20 | Fe1O1C1B2-hex | -4.84 | -0.61 | -1.05 | 4.94 | — | — | — | — | Download |
| 21 | Fe1O1C1B2-pen | -4.19 | -0.48 | -1.14 | 4.94 | — | — | — | — | Download |
| 22 | Fe1B1O1C2-opp | -5.01 | -0.74 | -1.20 | 5.25 | -1.96 | -1.38 | -1.93 | -2.58 | Download |
| 23 | Fe1B1O1C2-hex | -5.56 | -0.66 | -0.94 | 5.25 | -2.06 | -1.38 | -2.05 | -2.64 | Download |
| 24 | Fe1B1O1C2-pen | -4.76 | -0.75 | -1.20 | 5.25 | — | — | — | — | Download |
| 25 | Fe1B1C1O2-opp | -4.32 | -0.69 | -0.98 | 5.75 | — | — | — | — | Download |
| 26 | Fe1B1C1O2-hex | -2.99 | -0.69 | -1.24 | 5.75 | — | — | — | — | Download |
| 27 | Fe1B1C1O2-pen | -4.74 | -0.75 | -1.22 | 5.75 | — | — | — | — | Download |
| 28 | Fe1N1C1S2-opp | -4.78 | -0.71 | -0.62 | 5.35 | — | — | — | — | Download |
| 29 | Fe1N1C1S2-hex | -5.79 | -0.73 | -0.84 | 5.35 | -1.28 | -1.18 | -1.65 | -3.04 | Download |
| 30 | Fe1N1C1S2-pen | -4.93 | -0.70 | -0.69 | 5.35 | -1.79 | -1.23 | -1.54 | -2.85 | Download |
| 31 | Fe1S1N1C2-opp | -6.46 | -0.81 | -0.84 | 5.33 | -1.52 | -1.26 | -1.74 | -2.68 | Download |
| 32 | Fe1S1N1C2-hex | -6.29 | -0.93 | -1.29 | 5.33 | -1.30 | -0.93 | -1.40 | -2.56 | Download |
| 33 | Fe1S1N1C2-pen | -6.53 | -0.98 | -1.35 | 5.33 | -1.19 | -1.06 | -1.31 | -2.44 | Download |
| 34 | Fe1S1C1N2-opp | -6.25 | -0.93 | -0.79 | 5.63 | -1.07 | -0.55 | -1.10 | -2.31 | Download |
| 35 | Fe1S1C1N2-hex | -5.97 | -0.93 | -0.88 | 5.63 | -1.17 | -0.73 | -1.26 | -2.28 | Download |
| 36 | Fe1S1C1N2-pen | -6.40 | -0.92 | -0.86 | 5.63 | -0.92 | — | -1.24 | -2.28 | Download |
| 37 | Fe1N1C1P2-opp | -4.47 | -0.71 | -1.25 | 4.88 | — | — | — | — | Download |
| 38 | Fe1N1C1P2-hex | -5.89 | -0.60 | -0.89 | 4.88 | -1.62 | -1.27 | -1.78 | -2.63 | Download |
| 39 | Fe1N1C1P2-pen | -4.91 | -0.53 | -0.76 | 4.88 | -1.30 | -1.08 | — | -2.79 | Download |
| 40 | Fe1P1N1C2-opp | -5.97 | -0.83 | -0.83 | 5.39 | -1.57 | -1.50 | -2.09 | -2.62 | Download |
| 41 | Fe1P1N1C2-hex | -5.95 | -0.77 | -0.63 | 5.39 | -1.56 | -1.38 | -1.69 | -2.52 | Download |
| 42 | Fe1P1N1C2-pen | -5.69 | -0.77 | -0.52 | 5.39 | -1.89 | -1.41 | -2.22 | -2.59 | Download |
| 43 | Fe1P1C1N2-opp | -6.22 | -0.79 | -0.92 | 5.16 | -1.10 | -0.75 | -1.81 | -2.40 | Download |
| 44 | Fe1P1C1N2-hex | -4.55 | -0.82 | -0.95 | 5.16 | — | — | — | — | Download |
| 45 | Fe1P1C1N2-pen | -5.63 | -0.79 | -1.07 | 5.16 | -1.98 | -1.70 | -2.06 | -3.24 | Download |
| 46 | Fe1N1C1O2-opp | -4.62 | -1.01 | -0.95 | 6.38 | — | — | — | — | Download |
| 47 | Fe1N1C1O2-hex | -5.01 | -0.99 | -1.22 | 6.38 | -1.77 | -1.16 | -1.79 | -2.46 | Download |
| 48 | Fe1N1C1O2-pen | -4.68 | -0.89 | -0.84 | 6.38 | — | — | — | — | Download |
| 49 | Fe1O1N1C2-opp | -6.65 | -1.09 | -1.46 | 6.95 | -1.74 | -1.53 | -2.15 | -2.95 | Download |
| 50 | Fe1O1N1C2-hex | -5.83 | -1.03 | -1.38 | 6.95 | -1.68 | -1.18 | -1.73 | -2.74 | Download |
| 51 | Fe1O1N1C2-pen | -7.08 | -1.04 | -1.31 | 6.95 | -1.45 | -1.11 | -1.68 | -2.62 | Download |
| 52 | Fe1O1C1N2-opp | -6.31 | -1.00 | -0.95 | 6.14 | -1.26 | -1.14 | -1.47 | -2.36 | Download |
| 53 | Fe1O1C1N2-hex | -6.51 | -1.03 | -0.94 | 6.14 | -1.12 | -0.85 | -1.41 | -2.36 | Download |
| 54 | Fe1O1C1N2-pen | -6.18 | -1.02 | -0.97 | 6.14 | -1.03 | -0.99 | -1.53 | -2.43 | Download |
| 55 | Fe1N1C1B2-opp | -4.72 | -0.55 | -0.72 | 4.70 | — | — | — | — | Download |
| 56 | Fe1N1C1B2-hex | -7.07 | -0.71 | -0.86 | 4.70 | -2.16 | -1.46 | -2.02 | -2.70 | Download |
| 57 | Fe1N1C1B2-pen | -4.60 | -0.55 | -0.86 | 4.70 | — | — | — | — | Download |
| 58 | Fe1B1N1C2-opp | -5.88 | -0.79 | -0.90 | 5.01 | -2.06 | -1.49 | -2.20 | -2.79 | Download |
| 59 | Fe1B1N1C2-hex | -5.72 | -0.74 | -1.16 | 5.01 | -2.55 | -1.11 | -1.85 | -2.55 | Download |
| 60 | Fe1B1N1C2-pen | -6.13 | -0.76 | -1.13 | 5.01 | -1.92 | -1.17 | -1.85 | -2.43 | Download |
| 61 | Fe1B1C1N2-opp | -6.02 | -0.74 | -0.76 | 5.30 | -1.98 | -1.28 | -1.86 | -2.37 | Download |
| 62 | Fe1B1C1N2-hex | -5.61 | -0.84 | -0.89 | 5.30 | -1.91 | -1.49 | -2.81 | -2.74 | Download |
| 63 | Fe1B1C1N2-pen | -6.07 | -0.82 | -1.22 | 5.30 | -1.81 | -1.32 | -1.95 | -2.77 | Download |
| 64 | Fe1O3S1 | -1.01 | -0.80 | -0.93 | 6.64 | — | — | — | — | Download |
| 65 | Fe1O2S2-opp | -1.44 | -0.71 | -0.90 | 6.13 | — | — | — | — | Download |
| 66 | Fe1O2S2-hex | -1.56 | -0.69 | -0.87 | 6.13 | — | — | — | — | Download |
| 67 | Fe1O2S2-pen | -1.60 | -0.72 | -1.20 | 6.13 | — | — | — | — | Download |
| 68 | Fe1O1S3 | -1.73 | -0.56 | -0.96 | 5.61 | — | — | — | — | Download |
| 69 | Fe1O3P1 | -1.81 | -0.80 | -1.07 | 6.41 | — | — | — | — | Download |
| 70 | Fe1O2P2-opp | -2.41 | -0.57 | -0.59 | 5.66 | — | — | — | — | Download |
| 71 | Fe1O2P2-hex | -2.77 | -0.56 | -0.78 | 5.66 | — | — | — | — | Download |
| 72 | Fe1O2P2-pen | -3.05 | -0.50 | -1.21 | 5.66 | — | — | — | — | Download |
| 73 | Fe1O1P3 | -3.90 | -0.42 | -0.90 | 4.91 | — | — | — | — | Download |
| 74 | Fe1O3B1 | -2.42 | -0.66 | -1.15 | 6.32 | — | — | — | — | Download |
| 75 | Fe1O2B2-opp | -3.86 | -0.46 | -0.93 | 5.48 | — | — | — | — | Download |
| 76 | Fe1O2B2-hex | -2.62 | -0.52 | -1.24 | 5.48 | — | — | — | — | Download |
| 77 | Fe1O2B2-pen | -4.24 | -0.51 | -1.14 | 5.48 | — | — | — | — | Download |
| 78 | Fe1O1B3 | -4.06 | -0.37 | -0.83 | 4.64 | — | — | — | — | Download |
| 79 | Fe1N1S3 | -3.36 | -0.61 | -0.82 | 5.37 | — | — | — | — | Download |
| 80 | Fe1N2S2-opp | -3.76 | -0.74 | -0.66 | 5.65 | — | — | — | — | Download |
| 81 | Fe1N2S2-hex | -4.87 | -0.83 | -0.87 | 5.65 | -1.31 | -1.10 | -1.36 | -2.48 | Download |
| 82 | Fe1N2S2-pen | -4.73 | -0.79 | -0.84 | 5.65 | -0.92 | -0.76 | -1.14 | -2.27 | Download |
| 83 | Fe1N3S1 | -5.46 | -0.95 | -1.13 | 5.92 | -1.12 | -0.82 | -1.08 | -2.25 | Download |
| 84 | Fe1N1P3 | -5.07 | -0.36 | -0.64 | 4.67 | -1.15 | -0.95 | -1.01 | -2.31 | Download |
| 85 | Fe1N2P2-opp | -4.66 | -0.72 | -1.01 | 5.18 | — | — | — | — | Download |
| 86 | Fe1N2P2-hex | -4.56 | -0.70 | -1.12 | 5.18 | — | — | — | — | Download |
| 87 | Fe1N2P2-pen | -5.17 | -0.64 | -0.91 | 5.18 | -1.10 | -1.23 | -1.20 | -2.42 | Download |
| 88 | Fe1N3P1 | -5.05 | -0.86 | -0.37 | 5.69 | -1.44 | -1.41 | -1.53 | -2.55 | Download |
| 89 | Fe1N1O3 | -1.98 | -0.98 | -1.12 | 6.92 | — | — | — | — | Download |
| 90 | Fe1N2O2-opp | -3.68 | -0.95 | -0.97 | 6.68 | — | — | — | — | Download |
| 91 | Fe1N2O2-hex | -4.34 | -0.94 | -0.82 | 6.68 | — | — | — | — | Download |
| 92 | Fe1N2O2-pen | -3.62 | -0.92 | -0.87 | 6.68 | — | — | — | — | Download |
| 93 | Fe1N3O1 | -5.63 | -0.97 | -0.77 | 6.44 | -1.21 | -1.07 | -1.20 | -2.11 | Download |
| 94 | Fe1N1B3 | -4.82 | -0.47 | -0.73 | 4.38 | — | — | — | — | Download |
| 95 | Fe1N2B2-opp | -4.33 | -0.52 | -0.64 | 5.00 | — | — | — | — | Download |
| 96 | Fe1N2B2-hex | -6.47 | -0.81 | -0.85 | 5.00 | -1.97 | -1.52 | -2.02 | -2.75 | Download |
| 97 | Fe1N2B2-pen | -4.56 | -0.51 | -1.05 | 5.00 | — | — | — | — | Download |
| 98 | Fe1N3B1 | -5.45 | -0.89 | -1.19 | 5.60 | -1.55 | -1.52 | -2.83 | -2.82 | Download |
| 99 | Fe1S4 | -3.53 | -0.56 | -0.91 | 5.09 | — | — | — | — | Download |
| 100 | Fe1S3C1 | -4.84 | -0.50 | -0.64 | 5.08 | — | — | — | — | Download |