| 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 | Cr1O1C1S2-opp | -2.97 | -1.05 | -0.16 | 4.75 | — | — | — | — | Download |
| 2 | Cr1O1C1S2-hex | -3.51 | -1.05 | -0.03 | 4.75 | — | — | — | — | Download |
| 3 | Cr1O1C1S2-pen | -3.48 | -1.07 | 0.00 | 4.75 | — | — | — | — | Download |
| 4 | Cr1S1O1C2-opp | -4.39 | -1.12 | 0.36 | 4.73 | -2.22 | -1.72 | -3.08 | -2.66 | Download |
| 5 | Cr1S1O1C2-hex | -4.55 | -1.09 | 0.42 | 4.73 | -2.31 | -1.59 | -2.62 | -2.31 | Download |
| 6 | Cr1S1O1C2-pen | -4.94 | -1.08 | 0.57 | 4.73 | -2.06 | — | -2.57 | -2.37 | Download |
| 7 | Cr1S1C1O2-opp | -3.52 | -1.12 | -0.10 | 5.18 | — | — | — | — | Download |
| 8 | Cr1S1C1O2-hex | -2.88 | -1.10 | -0.15 | 5.18 | — | — | — | — | Download |
| 9 | Cr1S1C1O2-pen | -3.74 | -1.09 | -0.01 | 5.18 | — | — | — | — | Download |
| 10 | Cr1O1C1P2-opp | -2.91 | -1.00 | 0.09 | 4.36 | — | — | — | — | Download |
| 11 | Cr1O1C1P2-hex | -3.37 | -0.97 | 0.21 | 4.36 | — | — | — | — | Download |
| 12 | Cr1O1C1P2-pen | -3.01 | -0.94 | -0.18 | 4.36 | — | — | — | — | Download |
| 13 | Cr1P1O1C2-opp | -3.71 | -1.11 | 0.20 | 4.54 | — | — | — | — | Download |
| 14 | Cr1P1O1C2-hex | -4.45 | -1.05 | 0.55 | 4.54 | -2.78 | -2.02 | -3.03 | -2.64 | Download |
| 15 | Cr1P1O1C2-pen | -3.58 | -1.05 | 0.36 | 4.54 | — | — | — | — | Download |
| 16 | Cr1P1C1O2-opp | -3.47 | -1.11 | 0.20 | 4.98 | — | — | — | — | Download |
| 17 | Cr1P1C1O2-hex | -1.83 | -1.05 | 0.55 | 4.98 | — | — | — | — | Download |
| 18 | Cr1P1C1O2-pen | -3.67 | -1.05 | 0.36 | 4.98 | — | — | — | — | Download |
| 19 | Cr1O1C1B2-opp | -2.50 | -0.81 | 0.39 | 4.21 | — | — | — | — | Download |
| 20 | Cr1O1C1B2-hex | -4.07 | -0.98 | 0.27 | 4.21 | -2.95 | -2.00 | -3.14 | -2.89 | Download |
| 21 | Cr1O1C1B2-pen | -2.60 | -0.83 | 0.55 | 4.21 | — | — | — | — | Download |
| 22 | Cr1B1O1C2-opp | -3.59 | -0.97 | 0.41 | 4.46 | — | — | — | — | Download |
| 23 | Cr1B1O1C2-hex | -4.52 | -1.00 | 0.25 | 4.46 | -2.48 | -1.91 | -3.04 | -2.45 | Download |
| 24 | Cr1B1O1C2-pen | -3.67 | -0.99 | 0.55 | 4.46 | — | — | — | — | Download |
| 25 | Cr1B1C1O2-opp | -4.13 | -0.99 | 0.18 | 4.91 | -3.05 | — | -3.12 | -2.59 | Download |
| 26 | Cr1B1C1O2-hex | -1.65 | -0.86 | 0.75 | 4.91 | — | — | — | — | Download |
| 27 | Cr1B1C1O2-pen | -3.75 | -0.99 | 0.27 | 4.91 | — | — | — | — | Download |
| 28 | Cr1N1C1S2-opp | -3.82 | -1.12 | 0.01 | 4.55 | — | — | — | — | Download |
| 29 | Cr1N1C1S2-hex | -5.02 | -1.06 | 0.32 | 4.55 | -2.50 | -1.76 | -2.91 | -2.61 | Download |
| 30 | Cr1N1C1S2-pen | -3.76 | -1.04 | -0.04 | 4.55 | — | — | — | — | Download |
| 31 | Cr1S1N1C2-opp | -5.74 | -1.16 | 0.03 | 4.53 | -2.12 | -1.74 | -3.00 | -2.49 | Download |
| 32 | Cr1S1N1C2-hex | -5.44 | -1.11 | 0.57 | 4.53 | -2.05 | -1.53 | -2.68 | -2.29 | Download |
| 33 | Cr1S1N1C2-pen | -5.81 | -1.14 | 0.34 | 4.53 | -2.05 | — | — | -2.08 | Download |
| 34 | Cr1S1C1N2-opp | -5.67 | -1.16 | 0.19 | 4.78 | -1.84 | — | -2.37 | -2.18 | Download |
| 35 | Cr1S1C1N2-hex | -5.19 | -1.15 | 0.55 | 4.78 | -2.00 | -1.50 | -2.73 | -2.51 | Download |
| 36 | Cr1S1C1N2-pen | -5.57 | -1.16 | 0.37 | 4.78 | -2.05 | -1.49 | -2.80 | -2.53 | Download |
| 37 | Cr1N1C1P2-opp | -4.10 | -1.02 | 0.00 | 4.16 | -2.18 | -1.77 | -2.74 | -2.66 | Download |
| 38 | Cr1N1C1P2-hex | -4.74 | -1.01 | 0.23 | 4.16 | -2.21 | -1.81 | -3.00 | -2.68 | Download |
| 39 | Cr1N1C1P2-pen | -3.89 | -0.94 | -0.32 | 4.16 | — | — | — | — | Download |
| 40 | Cr1P1N1C2-opp | -5.03 | -1.08 | -0.15 | 4.34 | -2.01 | -1.88 | -3.05 | -2.70 | Download |
| 41 | Cr1P1N1C2-hex | -4.77 | -1.07 | 0.46 | 4.34 | -2.58 | -1.90 | -3.15 | -2.83 | Download |
| 42 | Cr1P1N1C2-pen | -4.72 | -1.09 | -0.20 | 4.34 | -3.16 | -2.24 | -3.04 | -2.63 | Download |
| 43 | Cr1P1C1N2-opp | -5.76 | -1.11 | 0.46 | 4.58 | -2.23 | -0.04 | - | -1.70 | Download |
| 44 | Cr1P1C1N2-hex | -4.03 | -1.12 | 0.29 | 4.58 | -2.96 | -2.24 | -3.72 | -2.94 | Download |
| 45 | Cr1P1C1N2-pen | -5.53 | -1.15 | 0.37 | 4.58 | -2.12 | -1.58 | -2.77 | -2.48 | Download |
| 46 | Cr1N1C1O2-opp | -4.28 | -1.21 | 0.12 | 4.41 | -2.31 | — | -2.53 | -2.57 | Download |
| 47 | Cr1N1C1O2-hex | -4.53 | -1.15 | 0.39 | 4.41 | -2.50 | — | -2.72 | -2.65 | Download |
| 48 | Cr1N1C1O2-pen | -4.24 | -1.17 | 0.01 | 4.41 | -2.41 | -1.63 | -2.43 | -2.55 | Download |
| 49 | Cr1O1N1C2-opp | -6.23 | -1.20 | 0.01 | 4.96 | -2.88 | -2.00 | -3.22 | -2.49 | Download |
| 50 | Cr1O1N1C2-hex | -4.87 | -1.14 | 0.59 | 4.96 | -2.56 | -2.12 | -3.21 | -2.69 | Download |
| 51 | Cr1O1N1C2-pen | -6.29 | -1.20 | 0.43 | 4.96 | -2.42 | -1.97 | -3.22 | -2.64 | Download |
| 52 | Cr1O1C1N2-opp | -5.66 | -1.19 | 0.56 | 5.21 | -2.32 | -1.72 | -2.69 | -2.68 | Download |
| 53 | Cr1O1C1N2-hex | -5.99 | -1.21 | 0.60 | 5.21 | -2.07 | -1.69 | -2.64 | -2.66 | Download |
| 54 | Cr1O1C1N2-pen | -5.54 | -1.18 | 0.48 | 5.21 | -2.41 | — | -2.79 | -2.73 | Download |
| 55 | Cr1N1C1B2-opp | -3.04 | -0.87 | 0.39 | 4.01 | — | — | — | — | Download |
| 56 | Cr1N1C1B2-hex | -6.47 | -1.08 | -0.04 | 4.01 | -2.58 | -1.74 | -2.93 | -2.37 | Download |
| 57 | Cr1N1C1B2-pen | -3.16 | -0.91 | 0.41 | 4.01 | — | — | — | — | Download |
| 58 | Cr1B1N1C2-opp | -4.98 | -1.05 | 0.27 | 4.26 | -2.70 | — | -3.21 | -2.51 | Download |
| 59 | Cr1B1N1C2-hex | -4.60 | -1.03 | 0.48 | 4.26 | -2.10 | -1.68 | -2.90 | -2.29 | Download |
| 60 | Cr1B1N1C2-pen | -4.98 | -1.06 | 0.28 | 4.26 | -2.78 | — | -3.18 | -2.63 | Download |
| 61 | Cr1B1C1N2-opp | -5.27 | -1.06 | 0.73 | 4.51 | -2.76 | — | -3.08 | -2.30 | Download |
| 62 | Cr1B1C1N2-hex | -4.62 | -1.08 | 0.48 | 4.51 | -2.71 | — | -3.42 | -2.54 | Download |
| 63 | Cr1B1C1N2-pen | -5.08 | -1.07 | 0.27 | 4.51 | -2.15 | -2.04 | -3.38 | -2.51 | Download |
| 64 | Cr1O3S1 | -0.90 | -0.86 | 0.55 | 5.62 | — | — | — | — | Download |
| 65 | Cr1O2S2-opp | -1.01 | -0.89 | 0.64 | 5.19 | — | — | — | — | Download |
| 66 | Cr1O2S2-hex | -0.62 | -0.94 | -0.04 | 5.19 | — | — | — | — | Download |
| 67 | Cr1O2S2-pen | -1.03 | -0.95 | -0.02 | 5.19 | — | — | — | — | Download |
| 68 | Cr1O1S3 | -0.89 | -0.88 | 0.00 | 4.76 | — | — | — | — | Download |
| 69 | Cr1O3P1 | -1.51 | -1.12 | -0.33 | 5.43 | — | — | — | — | Download |
| 70 | Cr1O2P2-opp | -2.06 | -1.03 | -0.42 | 4.80 | — | — | — | — | Download |
| 71 | Cr1O2P2-hex | -1.86 | -0.96 | 0.30 | 4.80 | — | — | — | — | Download |
| 72 | Cr1O2P2-pen | -2.43 | -0.97 | 0.17 | 4.80 | — | — | — | — | Download |
| 73 | Cr1O1P3 | -2.96 | -0.88 | -0.10 | 4.18 | — | — | — | — | Download |
| 74 | Cr1O3B1 | -1.91 | -0.90 | 0.54 | 5.35 | — | — | — | — | Download |
| 75 | Cr1O2B2-opp | -3.11 | -0.79 | 0.70 | 4.65 | — | — | — | — | Download |
| 76 | Cr1O2B2-hex | -1.48 | -0.84 | 0.67 | 4.65 | — | — | — | — | Download |
| 77 | Cr1O2B2-pen | -2.83 | -0.77 | 0.73 | 4.65 | — | — | — | — | Download |
| 78 | Cr1O1B3 | -2.73 | -0.82 | 0.45 | 3.95 | — | — | — | — | Download |
| 79 | Cr1N1S3 | -2.21 | -0.98 | -0.11 | 4.56 | — | — | — | — | Download |
| 80 | Cr1N2S2-opp | -3.03 | -1.18 | -0.46 | 4.79 | — | — | — | — | Download |
| 81 | Cr1N2S2-hex | -4.43 | -1.13 | 0.09 | 4.79 | -1.98 | -1.43 | -2.76 | -2.43 | Download |
| 82 | Cr1N2S2-pen | -4.00 | -1.14 | -0.16 | 4.79 | -2.07 | -1.43 | -2.70 | -2.53 | Download |
| 83 | Cr1N3S1 | -5.03 | -1.21 | 0.08 | 5.02 | -1.93 | -1.23 | -2.38 | -2.26 | Download |
| 84 | Cr1N1P3 | -3.98 | -0.88 | -0.12 | 3.96 | — | — | — | — | Download |
| 85 | Cr1N2P2-opp | -3.94 | -1.06 | 0.25 | 4.40 | — | — | — | — | Download |
| 86 | Cr1N2P2-hex | -3.45 | -1.03 | 0.13 | 4.40 | — | — | — | — | Download |
| 87 | Cr1N2P2-pen | -4.22 | -1.01 | -0.12 | 4.40 | -2.13 | -1.91 | -3.02 | -2.59 | Download |
| 88 | Cr1N3P1 | -5.00 | -1.19 | -0.09 | 4.83 | -1.88 | — | -2.25 | -2.16 | Download |
| 89 | Cr1N1O3 | -1.86 | -1.27 | -0.89 | 5.85 | — | — | — | — | Download |
| 90 | Cr1N2O2-opp | -3.43 | -1.25 | -0.45 | 5.65 | — | — | — | — | Download |
| 91 | Cr1N2O2-hex | -4.10 | -1.24 | -0.28 | 5.65 | -2.07 | -1.48 | -2.35 | -2.35 | Download |
| 92 | Cr1N2O2-pen | -3.31 | -1.24 | -0.43 | 5.65 | — | — | — | — | Download |
| 93 | Cr1N3O1 | -5.31 | -1.25 | -0.01 | 5.45 | -1.96 | -1.42 | -2.26 | -2.37 | Download |
| 94 | Cr1N1B3 | -3.55 | -0.93 | 0.12 | 3.75 | — | — | — | — | Download |
| 95 | Cr1N2B2-opp | -3.28 | -0.88 | 0.56 | 4.25 | — | — | — | — | Download |
| 96 | Cr1N2B2-hex | -5.84 | -1.10 | 0.07 | 4.25 | -2.71 | -2.01 | -3.26 | -2.86 | Download |
| 97 | Cr1N2B2-pen | -3.60 | -0.91 | 0.70 | 4.25 | — | — | — | — | Download |
| 98 | Cr1N3B1 | -4.22 | -1.08 | 0.41 | 4.75 | -2.88 | -2.44 | -3.75 | -3.36 | Download |
| 99 | Cr1S4 | -2.41 | -0.83 | -0.10 | 4.33 | — | — | — | — | Download |
| 100 | Cr1S3C1 | -3.50 | -0.88 | 0.11 | 4.32 | — | — | — | — | Download |