| 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 | Mn1O1C1S2-opp | -2.71 | -0.95 | -0.93 | 4.80 | — | — | — | — | Download |
| 2 | Mn1O1C1S2-hex | -3.37 | -0.92 | -0.72 | 4.80 | — | — | — | — | Download |
| 3 | Mn1O1C1S2-pen | -3.35 | -0.92 | -0.75 | 4.80 | — | — | — | — | Download |
| 4 | Mn1S1O1C2-opp | -4.49 | -1.09 | -0.88 | 4.79 | -2.03 | -1.36 | -2.24 | -2.32 | Download |
| 5 | Mn1S1O1C2-hex | -4.72 | -1.08 | -1.00 | 4.79 | -1.84 | — | -1.91 | -2.29 | Download |
| 6 | Mn1S1O1C2-pen | -4.92 | -1.07 | -0.98 | 4.79 | -1.84 | — | -1.66 | -2.30 | Download |
| 7 | Mn1S1C1O2-opp | -3.01 | -1.08 | -1.02 | 5.23 | — | — | — | — | Download |
| 8 | Mn1S1C1O2-hex | -2.61 | -0.98 | -0.76 | 5.23 | — | — | — | — | Download |
| 9 | Mn1S1C1O2-pen | -3.35 | -1.01 | -0.82 | 5.23 | — | — | — | — | Download |
| 10 | Mn1O1C1P2-opp | -3.21 | -0.91 | -0.79 | 4.41 | — | — | — | — | Download |
| 11 | Mn1O1C1P2-hex | -3.50 | -0.91 | -0.77 | 4.41 | — | — | — | — | Download |
| 12 | Mn1O1C1P2-pen | -1.48 | -0.84 | -0.64 | 4.41 | — | — | — | — | Download |
| 13 | Mn1P1O1C2-opp | -3.88 | -1.07 | -0.87 | 4.59 | -2.21 | -1.31 | -2.43 | -2.71 | Download |
| 14 | Mn1P1O1C2-hex | -4.78 | -1.02 | -0.71 | 4.59 | -2.45 | -1.45 | -2.38 | -2.58 | Download |
| 15 | Mn1P1O1C2-pen | -3.61 | -0.88 | -0.64 | 4.59 | — | — | — | — | Download |
| 16 | Mn1P1C1O2-opp | -1.94 | -0.90 | -0.39 | 5.04 | — | — | — | — | Download |
| 17 | Mn1P1C1O2-hex | -2.09 | -1.02 | -1.13 | 5.04 | — | — | — | — | Download |
| 18 | Mn1P1C1O2-pen | -3.63 | -1.05 | -1.12 | 5.04 | — | — | — | — | Download |
| 19 | Mn1O1C1B2-opp | -3.23 | -0.67 | -0.24 | 4.26 | — | — | — | — | Download |
| 20 | Mn1O1C1B2-hex | -4.07 | -0.89 | -0.84 | 4.26 | -2.61 | -1.79 | -2.58 | -2.71 | Download |
| 21 | Mn1O1C1B2-pen | -3.23 | -0.67 | -0.22 | 4.26 | — | — | — | — | Download |
| 22 | Mn1B1O1C2-opp | -4.14 | -0.89 | -0.11 | 4.52 | -1.77 | -1.63 | -2.50 | -2.73 | Download |
| 23 | Mn1B1O1C2-hex | -5.00 | -0.89 | -0.60 | 4.52 | -2.10 | -1.40 | -2.23 | -2.45 | Download |
| 24 | Mn1B1O1C2-pen | -4.02 | -0.87 | -0.55 | 4.52 | -2.37 | -1.70 | -2.50 | -2.82 | Download |
| 25 | Mn1B1C1O2-opp | -4.00 | -0.85 | -0.61 | 4.96 | -2.51 | - | -2.70 | -2.82 | Download |
| 26 | Mn1B1C1O2-hex | -2.32 | -0.84 | -0.59 | 4.96 | — | — | — | — | Download |
| 27 | Mn1B1C1O2-pen | -4.37 | -0.92 | -0.87 | 4.96 | -1.89 | -1.29 | -1.96 | -2.42 | Download |
| 28 | Mn1N1C1S2-opp | -3.69 | -1.07 | -1.27 | 4.60 | — | — | — | — | Download |
| 29 | Mn1N1C1S2-hex | -3.90 | -0.92 | -0.30 | 4.60 | -3.07 | - | -3.41 | -3.73 | Download |
| 30 | Mn1N1C1S2-pen | -3.72 | -0.90 | -0.60 | 4.60 | — | — | — | — | Download |
| 31 | Mn1S1N1C2-opp | -5.82 | -1.17 | -1.03 | 4.59 | -1.86 | -1.32 | -2.32 | -2.36 | Download |
| 32 | Mn1S1N1C2-hex | -5.70 | -1.12 | -0.92 | 4.59 | -1.61 | -0.67 | -1.48 | -2.14 | Download |
| 33 | Mn1S1N1C2-pen | -6.05 | -1.16 | -0.98 | 4.59 | -1.44 | -0.93 | -1.86 | -1.96 | Download |
| 34 | Mn1S1C1N2-opp | -5.65 | -1.16 | -0.90 | 4.83 | -1.63 | — | -1.18 | -2.04 | Download |
| 35 | Mn1S1C1N2-hex | -5.26 | -1.15 | -0.76 | 4.83 | -1.73 | -1.10 | -1.75 | -2.10 | Download |
| 36 | Mn1S1C1N2-pen | -5.71 | -1.14 | -0.86 | 4.83 | -1.63 | -0.96 | -1.78 | -2.28 | Download |
| 37 | Mn1N1C1P2-opp | -3.76 | -0.90 | -0.65 | 4.21 | — | — | — | — | Download |
| 38 | Mn1N1C1P2-hex | -4.89 | -0.87 | -0.63 | 4.21 | -1.99 | -1.54 | -2.49 | -2.30 | Download |
| 39 | Mn1N1C1P2-pen | -4.05 | -0.78 | -0.57 | 4.21 | -1.68 | -1.63 | -2.31 | -2.57 | Download |
| 40 | Mn1P1N1C2-opp | -5.09 | -1.07 | -0.72 | 4.39 | -1.95 | -1.66 | -2.39 | -2.55 | Download |
| 41 | Mn1P1N1C2-hex | -5.68 | -1.03 | -0.52 | 4.39 | -1.37 | — | -2.02 | -1.89 | Download |
| 42 | Mn1P1N1C2-pen | -4.91 | -1.05 | -0.69 | 4.39 | -2.60 | -1.95 | -2.71 | -2.37 | Download |
| 43 | Mn1P1C1N2-opp | -5.62 | -1.10 | -1.05 | 4.64 | -1.48 | — | -2.24 | -1.94 | Download |
| 44 | Mn1P1C1N2-hex | -4.67 | -1.11 | -0.75 | 4.64 | -1.81 | -1.21 | -1.91 | -2.66 | Download |
| 45 | Mn1P1C1N2-pen | -5.65 | -1.13 | -0.92 | 4.64 | -1.66 | — | -2.18 | -2.23 | Download |
| 46 | Mn1N1C1O2-opp | -3.95 | -1.23 | -1.45 | 5.46 | -2.29 | — | -2.01 | -2.50 | Download |
| 47 | Mn1N1C1O2-hex | -4.48 | -1.20 | -1.20 | 5.46 | -1.98 | -1.32 | -1.84 | -2.30 | Download |
| 48 | Mn1N1C1O2-pen | -3.97 | -1.17 | -1.24 | 5.46 | -2.34 | — | -2.09 | -2.37 | Download |
| 49 | Mn1O1N1C2-opp | -6.31 | -1.23 | -1.16 | 5.02 | -2.07 | -1.39 | -2.22 | -2.56 | Download |
| 50 | Mn1O1N1C2-hex | -5.24 | -1.15 | -0.88 | 5.02 | -2.08 | -1.36 | -2.01 | -2.56 | Download |
| 51 | Mn1O1N1C2-pen | -6.69 | -1.22 | -1.13 | 5.02 | -1.78 | -1.16 | -1.79 | -2.31 | Download |
| 52 | Mn1O1C1N2-opp | -5.78 | -1.19 | -0.84 | 5.26 | -1.82 | -1.01 | -1.61 | -2.18 | Download |
| 53 | Mn1O1C1N2-hex | -5.96 | -1.23 | -0.87 | 5.26 | -1.72 | — | -1.63 | -2.06 | Download |
| 54 | Mn1O1C1N2-pen | -5.65 | -1.23 | -0.91 | 5.26 | -1.73 | -1.09 | -1.69 | -2.27 | Download |
| 55 | Mn1N1C1B2-opp | -3.67 | -0.71 | 0.10 | 4.06 | — | — | — | — | Download |
| 56 | Mn1N1C1B2-hex | -6.44 | -1.03 | -0.97 | 4.06 | -2.38 | -1.52 | -2.37 | -2.51 | Download |
| 57 | Mn1N1C1B2-pen | -3.69 | -0.74 | -0.11 | 4.06 | — | — | — | — | Download |
| 58 | Mn1B1N1C2-opp | -5.17 | -0.97 | -0.42 | 4.32 | -2.23 | -1.59 | -2.65 | -2.20 | Download |
| 59 | Mn1B1N1C2-hex | -5.07 | -0.94 | -0.37 | 4.32 | -1.99 | -1.37 | -2.20 | -2.03 | Download |
| 60 | Mn1B1N1C2-pen | -5.48 | -0.96 | -0.45 | 4.32 | -1.97 | -1.36 | -2.27 | -2.13 | Download |
| 61 | Mn1B1C1N2-opp | -5.50 | -0.98 | -0.63 | 4.56 | -2.24 | -1.39 | -2.11 | -2.62 | Download |
| 62 | Mn1B1C1N2-hex | -5.07 | -0.96 | -0.07 | 4.56 | -1.92 | -1.55 | -2.27 | -2.74 | Download |
| 63 | Mn1B1C1N2-pen | -5.43 | -0.98 | -0.19 | 4.56 | -2.61 | -1.54 | -2.29 | -2.83 | Download |
| 64 | Mn1O3S1 | -0.09 | -0.99 | -0.93 | 5.68 | — | — | — | — | Download |
| 65 | Mn1O2S2-opp | -0.92 | -0.97 | -1.41 | 5.25 | — | — | — | — | Download |
| 66 | Mn1O2S2-hex | -0.39 | -0.86 | -0.91 | 5.25 | — | — | — | — | Download |
| 67 | Mn1O2S2-pen | -0.13 | -0.80 | -0.43 | 5.25 | — | — | — | — | Download |
| 68 | Mn1O1S3 | -0.52 | -0.76 | -0.65 | 4.82 | — | — | — | — | Download |
| 69 | Mn1O3P1 | -0.95 | -1.10 | -1.25 | 5.48 | — | — | — | — | Download |
| 70 | Mn1O2P2-opp | -0.51 | -0.80 | -0.45 | 4.86 | — | — | — | — | Download |
| 71 | Mn1O2P2-hex | -1.85 | -0.76 | -0.32 | 4.86 | — | — | — | — | Download |
| 72 | Mn1O2P2-pen | -1.60 | -0.70 | -0.37 | 4.86 | — | — | — | — | Download |
| 73 | Mn1O1P3 | -2.95 | -0.61 | -0.43 | 4.23 | — | — | — | — | Download |
| 74 | Mn1O3B1 | -2.14 | -0.77 | -0.97 | 5.41 | — | — | — | — | Download |
| 75 | Mn1O2B2-opp | -3.45 | -0.71 | -0.92 | 4.71 | — | — | — | — | Download |
| 76 | Mn1O2B2-hex | -1.90 | -0.82 | -0.81 | 4.71 | — | — | — | — | Download |
| 77 | Mn1O2B2-pen | -3.73 | -0.68 | -0.27 | 4.71 | — | — | — | — | Download |
| 78 | Mn1O1B3 | -3.13 | -0.69 | -0.51 | 4.01 | — | — | — | — | Download |
| 79 | Mn1N1S3 | -2.01 | -1.17 | -1.03 | 4.62 | — | — | — | — | Download |
| 80 | Mn1N2S2-opp | -2.25 | -0.92 | -0.30 | 4.85 | — | — | — | — | Download |
| 81 | Mn1N2S2-hex | -4.14 | -1.01 | -0.67 | 4.85 | -1.91 | -1.33 | -1.89 | -2.53 | Download |
| 82 | Mn1N2S2-pen | -3.86 | -0.98 | -0.67 | 4.85 | -1.53 | -1.21 | -1.66 | -2.72 | Download |
| 83 | Mn1N3S1 | -4.76 | -0.81 | -0.61 | 5.08 | -1.65 | -0.96 | -1.57 | -2.31 | Download |
| 84 | Mn1N1P3 | -4.04 | -0.63 | -0.48 | 4.03 | -1.74 | -1.47 | -1.98 | -2.59 | Download |
| 85 | Mn1N2P2-opp | -4.08 | -0.98 | -0.92 | 4.46 | -1.57 | -1.14 | -1.50 | -2.06 | Download |
| 86 | Mn1N2P2-hex | -3.59 | -0.95 | -0.81 | 4.46 | — | — | — | — | Download |
| 87 | Mn1N2P2-pen | -4.24 | -0.92 | -0.64 | 4.46 | -1.64 | -1.48 | -2.06 | -2.78 | Download |
| 88 | Mn1N3P1 | -4.91 | -1.17 | -0.92 | 4.88 | -1.43 | -1.25 | -1.53 | -2.16 | Download |
| 89 | Mn1N1O3 | -1.26 | -1.12 | -0.96 | 5.91 | — | — | — | — | Download |
| 90 | Mn1N2O2-opp | -2.80 | -1.18 | -0.83 | 5.71 | — | — | — | — | Download |
| 91 | Mn1N2O2-hex | -3.48 | -1.13 | -0.78 | 5.71 | — | — | — | — | Download |
| 92 | Mn1N2O2-pen | -2.72 | -1.18 | -0.92 | 5.71 | — | — | — | — | Download |
| 93 | Mn1N3O1 | -4.90 | -1.24 | -1.21 | 5.51 | -1.79 | — | -1.73 | -2.31 | Download |
| 94 | Mn1N1B3 | -3.98 | -1.01 | -0.53 | 4.81 | -2.44 | -1.53 | -2.24 | -2.70 | Download |
| 95 | Mn1N2B2-opp | -4.12 | -0.77 | -0.26 | 4.31 | -2.02 | -1.33 | -1.83 | -2.09 | Download |
| 96 | Mn1N2B2-hex | -5.89 | -1.05 | -0.74 | 4.31 | -2.08 | -1.66 | -2.37 | -2.59 | Download |
| 97 | Mn1N2B2-pen | -3.92 | -0.80 | -0.37 | 4.31 | -1.42 | -1.76 | -2.73 | -3.10 | Download |
| 98 | Mn1N3B1 | -4.99 | -0.75 | -0.47 | 3.81 | -1.87 | -1.48 | -1.96 | -2.65 | Download |
| 99 | Mn1S4 | -2.33 | -0.74 | -0.78 | 4.39 | — | — | — | — | Download |
| 100 | Mn1S3C1 | -3.80 | -0.83 | -0.75 | 4.37 | — | — | — | — | Download |