| 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 | V1O1C1S2-opp | -4.44 | -1.17 | -0.07 | 2.86 | — | — | — | — | Download |
| 2 | V1O1C1S2-hex | -4.60 | -1.05 | 0.64 | 2.86 | — | — | — | — | Download |
| 3 | V1O1C1S2-pen | -4.59 | -1.11 | 0.09 | 2.86 | — | — | — | — | Download |
| 4 | V1S1O1C2-opp | -5.81 | -1.20 | 0.22 | 2.85 | — | — | — | — | Download |
| 5 | V1S1O1C2-hex | -5.91 | -1.24 | 0.35 | 2.85 | — | — | — | — | Download |
| 6 | V1S1O1C2-pen | -6.02 | -1.19 | 0.04 | 2.85 | — | — | — | — | Download |
| 7 | V1S1C1O2-opp | -4.78 | -1.16 | 0.48 | 3.11 | — | — | — | — | Download |
| 8 | V1S1C1O2-hex | -4.12 | -1.16 | 0.12 | 3.11 | — | — | — | — | Download |
| 9 | V1S1C1O2-pen | -4.89 | -1.20 | 0.01 | 3.11 | — | — | — | — | Download |
| 10 | V1O1C1P2-opp | -4.62 | -1.13 | 0.47 | 2.62 | — | — | — | — | Download |
| 11 | V1O1C1P2-hex | -4.77 | -1.06 | 0.60 | 2.62 | — | — | — | — | Download |
| 12 | V1O1C1P2-pen | -4.59 | -1.07 | 0.23 | 2.62 | — | — | — | — | Download |
| 13 | V1P1O1C2-opp | -5.46 | -1.16 | 0.53 | 2.73 | — | — | — | — | Download |
| 14 | V1P1O1C2-hex | -5.71 | -1.11 | 0.38 | 2.73 | — | — | — | — | Download |
| 15 | V1P1O1C2-pen | -5.20 | -1.16 | 0.46 | 2.73 | — | — | — | — | Download |
| 16 | V1P1C1O2-opp | -4.53 | -1.16 | 0.57 | 3.00 | — | — | — | — | Download |
| 17 | V1P1C1O2-hex | -3.31 | -1.16 | 0.17 | 3.00 | — | — | — | — | Download |
| 18 | V1P1C1O2-pen | -4.67 | -1.11 | 0.54 | 3.00 | — | — | — | — | Download |
| 19 | V1O1C1B2-opp | -4.01 | -1.02 | 0.52 | 2.53 | — | — | — | — | Download |
| 20 | V1O1C1B2-hex | -5.53 | -1.13 | 0.42 | 2.53 | — | — | — | — | Download |
| 21 | V1O1C1B2-pen | -4.13 | -1.04 | 0.54 | 2.53 | — | — | — | — | Download |
| 22 | V1B1O1C2-opp | -5.13 | -1.15 | 0.20 | 2.69 | — | — | — | — | Download |
| 23 | V1B1O1C2-hex | -6.04 | -1.19 | 0.14 | 2.69 | -2.87 | — | -3.43 | -2.45 | Download |
| 24 | V1B1O1C2-pen | -5.09 | -1.16 | 0.15 | 2.69 | — | — | — | — | Download |
| 25 | V1B1C1O2-opp | -5.25 | -1.12 | 0.58 | 2.95 | — | — | — | — | Download |
| 26 | V1B1C1O2-hex | -2.96 | -1.09 | 0.31 | 2.95 | — | — | — | — | Download |
| 27 | V1B1C1O2-pen | -5.22 | -1.09 | 0.63 | 2.95 | — | — | — | — | Download |
| 28 | V1N1C1S2-opp | -5.47 | -1.22 | 0.14 | 2.74 | — | — | — | — | Download |
| 29 | V1N1C1S2-hex | -6.15 | -1.16 | 0.25 | 2.74 | -3.71 | -2.46 | -4.01 | -2.83 | Download |
| 30 | V1N1C1S2-pen | -5.30 | -1.16 | -0.23 | 2.74 | — | — | — | — | Download |
| 31 | V1S1N1C2-opp | -7.13 | -1.23 | 0.30 | 2.73 | -3.18 | -2.35 | -3.73 | -2.69 | Download |
| 32 | V1S1N1C2-hex | -6.85 | -1.25 | 0.50 | 2.73 | -3.01 | — | -3.30 | -2.56 | Download |
| 33 | V1S1N1C2-pen | -7.16 | -1.27 | 0.47 | 2.73 | -3.13 | — | -3.47 | -2.35 | Download |
| 34 | V1S1C1N2-opp | -6.94 | -1.26 | 0.49 | 2.87 | -2.95 | -1.87 | -3.55 | -2.46 | Download |
| 35 | V1S1C1N2-hex | -6.35 | -1.25 | 0.48 | 2.87 | -3.10 | -2.36 | -4.02 | -2.88 | Download |
| 36 | V1S1C1N2-pen | -6.68 | -1.26 | 0.51 | 2.87 | -3.29 | -2.50 | -4.06 | -2.93 | Download |
| 37 | V1N1C1P2-opp | -5.69 | -1.20 | 0.01 | 2.50 | — | — | — | — | Download |
| 38 | V1N1C1P2-hex | -5.90 | -1.14 | 0.47 | 2.50 | — | — | — | — | Download |
| 39 | V1N1C1P2-pen | -5.52 | -1.10 | 0.26 | 2.50 | — | — | — | — | Download |
| 40 | V1P1N1C2-opp | -6.60 | -1.24 | 0.21 | 2.61 | -3.34 | -2.24 | -3.56 | -2.85 | Download |
| 41 | V1P1N1C2-hex | -6.36 | -1.25 | 0.23 | 2.61 | -3.27 | -2.26 | -3.59 | -2.99 | Download |
| 42 | V1P1N1C2-pen | -6.42 | -1.22 | 0.14 | 2.61 | -3.37 | - | -3.35 | -2.63 | Download |
| 43 | V1P1C1N2-opp | -6.97 | -1.27 | 0.46 | 2.76 | -3.58 | -1.77 | -3.13 | -1.93 | Download |
| 44 | V1P1C1N2-hex | -5.81 | -1.20 | 0.45 | 2.76 | — | — | — | — | Download |
| 45 | V1P1C1N2-pen | -6.73 | -1.23 | 0.30 | 2.76 | -3.37 | -2.48 | -3.88 | -2.81 | Download |
| 46 | V1N1C1O2-opp | -5.42 | -1.22 | 0.51 | 3.25 | — | — | — | — | Download |
| 47 | V1N1C1O2-hex | -5.63 | -1.24 | 0.51 | 3.25 | — | — | — | — | Download |
| 48 | V1N1C1O2-pen | -5.27 | -1.20 | 0.48 | 3.25 | — | — | — | — | Download |
| 49 | V1O1N1C2-opp | -7.56 | -1.28 | 0.21 | 2.99 | -3.43 | -2.54 | -3.93 | -2.83 | Download |
| 50 | V1O1N1C2-hex | -6.12 | -1.27 | 0.34 | 2.99 | -3.74 | -2.57 | -3.89 | -3.04 | Download |
| 51 | V1O1N1C2-pen | -7.69 | -1.29 | 0.41 | 2.99 | -3.55 | -2.38 | -3.81 | -2.73 | Download |
| 52 | V1O1C1N2-opp | -6.70 | -1.25 | 0.57 | 3.13 | -3.68 | -2.72 | -4.29 | -3.06 | Download |
| 53 | V1O1C1N2-hex | -7.09 | -1.27 | 0.66 | 3.13 | -3.79 | -2.72 | -4.31 | -3.01 | Download |
| 54 | V1O1C1N2-pen | -6.65 | -1.26 | 0.56 | 3.13 | -3.89 | -2.74 | -4.29 | -3.04 | Download |
| 55 | V1N1C1B2-opp | -4.63 | -1.08 | 0.42 | 2.41 | — | — | — | — | Download |
| 56 | V1N1C1B2-hex | -7.94 | -1.21 | 0.29 | 2.41 | -3.43 | -2.14 | -3.48 | -2.57 | Download |
| 57 | V1N1C1B2-pen | -4.58 | -1.09 | 0.57 | 2.41 | — | — | — | — | Download |
| 58 | V1B1N1C2-opp | -6.45 | -1.21 | 0.35 | 2.57 | -3.43 | -2.28 | -3.63 | -2.55 | Download |
| 59 | V1B1N1C2-hex | -6.10 | -1.21 | 0.45 | 2.57 | -2.84 | -1.87 | -3.21 | -2.33 | Download |
| 60 | V1B1N1C2-pen | -6.51 | -1.21 | 0.33 | 2.57 | -3.40 | -2.19 | -3.51 | -2.55 | Download |
| 61 | V1B1C1N2-opp | -6.57 | -1.23 | 0.06 | 2.71 | -3.69 | — | -3.73 | -2.55 | Download |
| 62 | V1B1C1N2-hex | -6.04 | -1.22 | 0.46 | 2.71 | -3.47 | -2.40 | -3.80 | -3.27 | Download |
| 63 | V1B1C1N2-pen | -6.56 | -1.22 | 0.34 | 2.71 | -3.44 | -2.23 | -3.75 | -2.50 | Download |
| 64 | V1O3S1 | -2.29 | -1.11 | 0.54 | 3.38 | — | — | — | — | Download |
| 65 | V1O2S2-opp | -2.44 | -1.14 | 0.02 | 3.12 | — | — | — | — | Download |
| 66 | V1O2S2-hex | -2.08 | -0.96 | 0.83 | 3.12 | — | — | — | — | Download |
| 67 | V1O2S2-pen | -2.43 | -0.98 | 0.88 | 3.12 | — | — | — | — | Download |
| 68 | V1O1S3 | -2.02 | -0.95 | 0.80 | 2.87 | — | — | — | — | Download |
| 69 | V1O3P1 | -2.96 | -1.10 | 0.55 | 3.26 | — | — | — | — | Download |
| 70 | V1O2P2-opp | -3.46 | -1.10 | 0.58 | 2.89 | — | — | — | — | Download |
| 71 | V1O2P2-hex | -3.11 | -1.06 | 0.19 | 2.89 | — | — | — | — | Download |
| 72 | V1O2P2-pen | -3.81 | -1.00 | 0.56 | 2.89 | — | — | — | — | Download |
| 73 | V1O1P3 | -4.43 | -0.99 | 0.40 | 2.51 | — | — | — | — | Download |
| 74 | V1O3B1 | -2.93 | -1.00 | 0.66 | 3.22 | — | — | — | — | Download |
| 75 | V1O2B2-opp | -4.32 | -0.98 | 0.44 | 2.80 | — | — | — | — | Download |
| 76 | V1O2B2-hex | -2.87 | -1.10 | 0.21 | 2.80 | — | — | — | — | Download |
| 77 | V1O2B2-pen | -4.03 | -0.94 | 0.80 | 2.80 | — | — | — | — | Download |
| 78 | V1O1B3 | -4.30 | -1.02 | 0.57 | 2.38 | — | — | — | — | Download |
| 79 | V1N1S3 | -3.69 | -1.09 | 0.16 | 2.75 | — | — | — | — | Download |
| 80 | V1N2S2-opp | -4.58 | -1.24 | 0.48 | 2.88 | — | — | — | — | Download |
| 81 | V1N2S2-hex | -5.37 | -1.13 | 0.53 | 2.88 | — | — | — | — | Download |
| 82 | V1N2S2-pen | -5.37 | -1.18 | 0.47 | 2.88 | — | — | — | — | Download |
| 83 | V1N3S1 | -6.28 | -1.27 | 0.42 | 3.02 | -2.93 | -2.21 | -3.78 | -2.56 | Download |
| 84 | V1N1P3 | -5.36 | -1.06 | 0.17 | 2.39 | — | — | — | — | Download |
| 85 | V1N2P2-opp | -5.32 | -1.22 | 0.15 | 2.65 | — | — | — | — | Download |
| 86 | V1N2P2-hex | -4.90 | -1.12 | 0.57 | 2.65 | — | — | — | — | Download |
| 87 | V1N2P2-pen | -5.88 | -1.15 | 0.08 | 2.65 | — | — | — | — | Download |
| 88 | V1N3P1 | -6.34 | -1.27 | 0.56 | 2.90 | -2.96 | -1.98 | -2.63 | -2.11 | Download |
| 89 | V1N1O3 | -3.26 | -1.15 | 0.53 | 3.52 | — | — | — | — | Download |
| 90 | V1N2O2-opp | -4.63 | -1.23 | 0.53 | 3.40 | — | — | — | — | Download |
| 91 | V1N2O2-hex | -5.15 | -1.24 | 0.41 | 3.40 | — | — | — | — | Download |
| 92 | V1N2O2-pen | -4.47 | -1.21 | 0.47 | 3.40 | — | — | — | — | Download |
| 93 | V1N3O1 | -6.33 | -1.29 | 0.38 | 3.28 | -3.51 | -2.67 | -4.25 | -2.96 | Download |
| 94 | V1N1B3 | -5.05 | -1.10 | 0.50 | 2.26 | — | — | — | — | Download |
| 95 | V1N2B2-opp | -4.92 | -1.05 | 0.41 | 2.56 | — | — | — | — | Download |
| 96 | V1N2B2-hex | -7.52 | -1.19 | 0.51 | 2.56 | -3.39 | -2.34 | -3.84 | -2.49 | Download |
| 97 | V1N2B2-pen | -5.09 | -1.09 | 0.55 | 2.56 | — | — | — | — | Download |
| 98 | V1N3B1 | -6.05 | -1.22 | 0.49 | 2.86 | -3.83 | -2.42 | -3.90 | -2.67 | Download |
| 99 | V1S4 | -3.77 | -0.91 | 0.21 | 2.61 | — | — | — | — | Download |
| 100 | V1S3C1 | -4.77 | -1.00 | 0.23 | 2.60 | — | — | — | — | Download |