| 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 |
| 101 | Zn1S2C2-opp | -1.39 | -0.82 | -6.31 | 8.61 | — | — | 0.84 | -0.12 | Download |
| 102 | Zn1S2C2-hex | -1.41 | -0.82 | -6.94 | 8.61 | -0.20 | -0.46 | 0.08 | -0.69 | Download |
| 103 | Zn1S2C2-pen | -1.06 | -0.85 | -6.40 | 8.61 | — | — | — | — | Download |
| 104 | Zn1S1C3 | -2.17 | -0.85 | -7.15 | 8.58 | — | 0.01 | 1.85 | — | Download |
| 105 | Zn1P4 | 0.07 | -0.55 | -7.51 | 7.11 | — | — | — | — | Download |
| 106 | Zn1P3C1 | -0.26 | -0.66 | -6.99 | 7.47 | — | — | — | — | Download |
| 107 | Zn1P2C2-opp | -0.13 | -0.76 | -6.93 | 7.83 | — | — | — | — | Download |
| 108 | Zn1P2C2-hex | -1.54 | -0.69 | -6.86 | 7.83 | -0.32 | -0.33 | 0.22 | -0.62 | Download |
| 109 | Zn1P2C2-pen | -0.38 | -0.71 | -7.41 | 7.83 | — | — | — | — | Download |
| 110 | Zn1P1C3 | -1.76 | -0.79 | -7.22 | 8.19 | — | -0.06 | — | — | Download |
| 111 | Zn1O4 | 0.02 | -0.07 | -5.96 | 12.11 | — | — | — | — | Download |
| 112 | Zn1O3C1 | -0.42 | -1.06 | -7.82 | 11.22 | — | — | — | — | Download |
| 113 | Zn1O2C2-opp | -3.17 | -0.92 | -6.30 | 10.33 | — | -0.02 | 0.97 | -0.33 | Download |
| 114 | Zn1O2C2-hex | 0.00 | -0.95 | -6.88 | 10.33 | — | — | — | — | Download |
| 115 | Zn1O2C2-pen | -2.33 | -0.93 | -6.47 | 10.33 | — | -0.65 | 0.05 | -0.94 | Download |
| 116 | Zn1O1C3 | -2.31 | -0.93 | -6.67 | 9.44 | — | -0.26 | — | — | Download |
| 117 | Zn1B4 | -1.11 | -0.33 | -7.39 | 6.51 | — | — | — | — | Download |
| 118 | Zn1B3C1 | -0.77 | -0.52 | -7.33 | 7.02 | — | — | — | — | Download |
| 119 | Zn1B2C2-opp | -0.43 | -0.52 | -6.58 | 7.53 | — | — | — | — | Download |
| 120 | Zn1B2C2-hex | -1.89 | -0.58 | -6.17 | 7.53 | -0.12 | 0.03 | — | -0.63 | Download |
| 121 | Zn1B2C2-pen | -0.29 | -0.34 | -6.05 | 7.53 | — | — | — | — | Download |
| 122 | Zn1B1C3 | -1.75 | -0.72 | -6.57 | 8.04 | — | 0.02 | -2.06 | -0.35 | Download |
| 123 | Cu1O1C1S2-opp | -2.46 | -0.52 | -2.72 | 9.25 | — | — | — | — | Download |
| 124 | Cu1O1C1S2-hex | -2.96 | -0.56 | -2.80 | 9.25 | — | — | — | — | Download |
| 125 | Cu1O1C1S2-pen | -2.94 | -0.50 | -2.34 | 9.25 | — | — | — | — | Download |
| 126 | Cu1S1O1C2-opp | -3.74 | -0.66 | -3.13 | 9.22 | — | -0.20 | — | -0.59 | Download |
| 127 | Cu1S1O1C2-hex | -3.75 | -0.65 | -3.87 | 9.22 | -0.78 | -0.57 | 0.21 | -0.84 | Download |
| 128 | Cu1S1O1C2-pen | -4.05 | -0.66 | -3.49 | 9.22 | — | -0.52 | 0.40 | -0.75 | Download |
| 129 | Cu1S1C1O2-opp | -3.11 | -0.50 | -2.06 | 10.11 | — | — | — | — | Download |
| 130 | Cu1S1C1O2-hex | -2.23 | -0.56 | -2.14 | 10.11 | — | — | — | — | Download |
| 131 | Cu1S1C1O2-pen | -2.91 | -0.63 | -2.51 | 10.11 | — | — | — | — | Download |
| 132 | Cu1O1C1P2-opp | -2.37 | -0.51 | -3.62 | 8.47 | — | — | — | — | Download |
| 133 | Cu1O1C1P2-hex | -3.12 | -0.48 | -3.31 | 8.47 | — | — | — | — | Download |
| 134 | Cu1O1C1P2-pen | -2.44 | -0.47 | -3.53 | 8.47 | — | — | — | — | Download |
| 135 | Cu1P1O1C2-opp | -3.85 | -0.55 | -3.33 | 9.19 | — | — | — | — | Download |
| 136 | Cu1P1O1C2-hex | -4.09 | -0.57 | -3.62 | 9.19 | — | -0.49 | 0.18 | -0.60 | Download |
| 137 | Cu1P1O1C2-pen | -3.51 | -0.59 | -3.46 | 9.19 | — | -0.03 | — | — | Download |
| 138 | Cu1P1C1O2-opp | -3.48 | -0.44 | -2.15 | 10.97 | -0.74 | -0.45 | -2.16 | -1.04 | Download |
| 139 | Cu1P1C1O2-hex | -1.48 | -0.61 | -3.67 | 10.97 | — | — | — | — | Download |
| 140 | Cu1P1C1O2-pen | -3.23 | -0.59 | -3.04 | 10.97 | — | — | — | — | Download |
| 141 | Cu1O1C1B2-opp | -2.44 | -0.36 | -3.45 | 8.17 | — | — | — | — | Download |
| 142 | Cu1O1C1B2-hex | -3.95 | -0.28 | -2.16 | 8.17 | -0.73 | -0.42 | -2.57 | -1.14 | Download |
| 143 | Cu1O1C1B2-pen | -2.94 | -0.22 | -2.63 | 8.17 | — | — | — | — | Download |
| 144 | Cu1B1O1C2-opp | -4.44 | -0.43 | -2.77 | 8.68 | — | -0.02 | -2.09 | -0.47 | Download |
| 145 | Cu1B1O1C2-hex | -4.10 | -0.51 | -3.00 | 8.68 | -2.50 | -0.01 | -3.67 | -1.49 | Download |
| 146 | Cu1B1O1C2-pen | -3.89 | -0.49 | -2.84 | 8.68 | — | -0.18 | -2.25 | -0.87 | Download |
| 147 | Cu1B1C1O2-opp | -3.26 | -0.34 | -2.07 | 9.57 | — | — | — | — | Download |
| 148 | Cu1B1C1O2-hex | -2.29 | -0.45 | -3.42 | 9.57 | — | — | — | — | Download |
| 149 | Cu1B1C1O2-pen | -4.05 | -0.50 | -3.66 | 9.57 | — | -0.08 | -2.64 | -0.74 | Download |
| 150 | Cu1N1C1S2-opp | -2.98 | -0.61 | -3.12 | 8.85 | — | — | — | — | Download |
| 151 | Cu1N1C1S2-hex | -4.32 | -0.66 | -2.81 | 8.85 | — | 0.03 | — | -0.24 | Download |
| 152 | Cu1N1C1S2-pen | -3.24 | -0.57 | -2.81 | 8.85 | — | — | — | — | Download |
| 153 | Cu1S1N1C2-opp | -5.22 | -0.70 | -3.82 | 8.82 | — | — | — | — | Download |
| 154 | Cu1S1N1C2-hex | -4.93 | -0.67 | -3.85 | 8.82 | — | — | 1.29 | -0.18 | Download |
| 155 | Cu1S1N1C2-pen | -5.25 | -0.69 | -3.93 | 8.82 | — | 0.10 | 1.97 | — | Download |
| 156 | Cu1S1C1N2-opp | -4.37 | -0.77 | -3.32 | 9.31 | — | -0.18 | — | -0.37 | Download |
| 157 | Cu1S1C1N2-hex | -4.18 | -0.75 | -3.58 | 9.31 | — | — | — | -0.17 | Download |
| 158 | Cu1S1C1N2-pen | -4.52 | -0.72 | -3.56 | 9.31 | — | — | 1.22 | -0.19 | Download |
| 159 | Cu1N1C1P2-opp | -3.33 | -0.48 | -3.40 | 8.07 | — | — | — | — | Download |
| 160 | Cu1N1C1P2-hex | -4.33 | -0.47 | -3.34 | 8.07 | — | — | — | — | Download |
| 161 | Cu1N1C1P2-pen | -3.24 | -0.49 | -3.47 | 8.07 | — | — | — | — | Download |
| 162 | Cu1P1N1C2-opp | -4.85 | -0.59 | -3.25 | 8.43 | — | — | — | — | Download |
| 163 | Cu1P1N1C2-hex | -4.80 | -0.60 | -3.61 | 8.43 | — | — | — | — | Download |
| 164 | Cu1P1N1C2-pen | -4.59 | -0.62 | -3.32 | 8.43 | — | — | — | -0.49 | Download |
| 165 | Cu1P1C1N2-opp | -4.55 | -0.69 | -3.43 | 8.92 | — | — | -1.35 | -0.25 | Download |
| 166 | Cu1P1C1N2-hex | -4.32 | -0.64 | -3.34 | 8.92 | — | — | — | — | Download |
| 167 | Cu1P1C1N2-pen | -5.06 | -0.65 | -3.47 | 8.92 | — | — | — | — | Download |
| 168 | Cu1N1C1O2-opp | -3.29 | -0.76 | -2.58 | 10.57 | — | — | — | — | Download |
| 169 | Cu1N1C1O2-hex | -3.21 | -0.80 | -3.22 | 10.57 | — | — | — | — | Download |
| 170 | Cu1N1C1O2-pen | -2.98 | -0.80 | -3.19 | 10.57 | — | — | — | — | Download |
| 171 | Cu1O1N1C2-opp | -5.18 | -0.82 | -3.59 | 9.68 | — | -0.18 | 0.68 | -0.83 | Download |
| 172 | Cu1O1N1C2-hex | -4.56 | -0.74 | -3.89 | 9.68 | — | -0.09 | 0.94 | -0.19 | Download |
| 173 | Cu1O1N1C2-pen | -5.77 | -0.76 | -4.07 | 9.68 | — | -0.06 | 1.23 | -0.14 | Download |
| 174 | Cu1O1C1N2-opp | -4.41 | -0.82 | -3.42 | 10.17 | — | -0.06 | 0.78 | -0.66 | Download |
| 175 | Cu1O1C1N2-hex | -4.76 | -0.84 | -2.96 | 10.17 | — | -0.14 | 0.85 | -0.76 | Download |
| 176 | Cu1O1C1N2-pen | -4.35 | -0.81 | -3.04 | 10.17 | — | -0.27 | 0.52 | -0.82 | Download |
| 177 | Cu1N1C1B2-opp | -3.27 | -0.39 | -3.71 | 7.77 | — | — | — | — | Download |
| 178 | Cu1N1C1B2-hex | -5.56 | -0.39 | -2.52 | 7.77 | -0.42 | -0.28 | — | -1.21 | Download |
| 179 | Cu1N1C1B2-pen | -3.24 | -0.27 | -2.38 | 7.77 | — | — | — | — | Download |
| 180 | Cu1B1N1C2-opp | -5.10 | -0.46 | -2.36 | 8.28 | — | -0.02 | -1.79 | -0.56 | Download |
| 181 | Cu1B1N1C2-hex | -4.22 | -0.53 | -2.65 | 8.28 | — | -0.01 | -3.13 | -1.61 | Download |
| 182 | Cu1B1N1C2-pen | -4.76 | -0.52 | -2.40 | 8.28 | -0.08 | -0.05 | 1.08 | -0.73 | Download |
| 183 | Cu1B1C1N2-opp | -4.71 | -0.62 | -2.99 | 8.77 | -1.22 | -0.04 | -2.40 | -0.58 | Download |
| 184 | Cu1B1C1N2-hex | -5.32 | -0.53 | -2.71 | 8.77 | — | -0.01 | 1.63 | -0.16 | Download |
| 185 | Cu1B1C1N2-pen | -5.37 | -0.52 | -2.88 | 8.77 | — | -0.02 | -1.95 | -0.23 | Download |
| 186 | Cu1O3S1 | -1.11 | -0.65 | -2.79 | 11.00 | — | — | — | — | Download |
| 187 | Cu1O2S2-opp | -1.70 | -0.52 | -3.02 | 10.14 | — | — | — | — | Download |
| 188 | Cu1O2S2-hex | -0.65 | -0.61 | -2.85 | 10.14 | — | — | — | — | Download |
| 189 | Cu1O2S2-pen | -1.34 | -0.60 | -2.88 | 10.14 | — | — | — | — | Download |
| 190 | Cu1O1S3 | -1.31 | -0.48 | -2.99 | 9.28 | — | — | — | — | Download |
| 191 | Cu1O3P1 | -1.64 | -0.47 | -2.01 | 10.61 | — | — | — | — | Download |
| 192 | Cu1O2P2-opp | -1.63 | -0.32 | -2.71 | 9.36 | — | — | — | — | Download |
| 193 | Cu1O2P2-hex | -1.69 | -0.53 | -3.73 | 9.36 | — | — | — | — | Download |
| 194 | Cu1O2P2-pen | -2.17 | -0.48 | -2.79 | 9.36 | — | — | — | — | Download |
| 195 | Cu1O1P3 | -2.42 | -0.37 | -3.49 | 8.11 | — | — | — | — | Download |
| 196 | Cu1O3B1 | -2.27 | 0.01 | -1.56 | 10.46 | — | — | — | — | Download |
| 197 | Cu1O2B2-opp | -3.26 | -0.10 | -2.64 | 9.06 | — | — | — | — | Download |
| 198 | Cu1O2B2-hex | -2.20 | -0.25 | -3.09 | 9.06 | — | — | — | — | Download |
| 199 | Cu1O2B2-pen | -3.86 | -0.21 | -2.92 | 9.06 | — | -0.35 | -2.97 | -0.71 | Download |
| 200 | Cu1O1B3 | -3.00 | -0.12 | -2.94 | 7.66 | — | — | — | — | Download |