| 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 |
| 201 | Cu1N1S3 | -2.21 | -0.51 | -2.50 | 8.88 | — | — | — | — | Download |
| 202 | Cu1N2S2-opp | -2.31 | -0.62 | -2.24 | 9.34 | — | — | — | — | Download |
| 203 | Cu1N2S2-hex | -3.45 | -0.72 | -3.12 | 9.34 | — | — | — | — | Download |
| 204 | Cu1N2S2-pen | -3.30 | -0.66 | -2.59 | 9.34 | — | — | — | — | Download |
| 205 | Cu1N3S1 | -3.70 | -0.80 | -2.89 | 9.80 | — | -0.14 | 0.95 | -0.52 | Download |
| 206 | Cu1N1P3 | -3.04 | -0.40 | -3.48 | 7.71 | — | — | — | — | Download |
| 207 | Cu1N2P2-opp | -2.94 | -0.56 | -3.55 | 8.56 | — | — | — | — | Download |
| 208 | Cu1N2P2-hex | -3.09 | -0.57 | -3.27 | 8.56 | — | — | — | — | Download |
| 209 | Cu1N2P2-pen | -3.56 | -0.56 | -3.46 | 8.56 | — | -0.05 | — | -0.12 | Download |
| 210 | Cu1N3P1 | -3.99 | -0.72 | -3.44 | 9.41 | — | -0.07 | — | -0.10 | Download |
| 211 | Cu1N1O3 | -1.38 | -0.73 | -1.89 | 11.46 | — | — | — | — | Download |
| 212 | Cu1N2O2-opp | -2.46 | -0.72 | -1.85 | 11.06 | — | — | — | — | Download |
| 213 | Cu1N2O2-hex | -2.60 | -0.85 | -2.69 | 11.06 | — | — | — | — | Download |
| 214 | Cu1N2O2-pen | -2.08 | -0.80 | -2.34 | 11.06 | — | — | — | — | Download |
| 215 | Cu1N3O1 | -3.78 | -0.86 | -2.90 | 10.66 | — | -0.39 | 0.58 | -0.91 | Download |
| 216 | Cu1N1B3 | -3.56 | -0.25 | -3.25 | 7.26 | -0.64 | -0.53 | -3.29 | -1.06 | Download |
| 217 | Cu1N2B2-opp | -2.96 | -0.50 | -3.40 | 8.26 | — | — | — | — | Download |
| 218 | Cu1N2B2-hex | -5.76 | -0.33 | -1.83 | 8.26 | — | -0.10 | 0.94 | -0.76 | Download |
| 219 | Cu1N2B2-pen | -4.07 | -0.28 | -2.62 | 8.26 | — | -0.04 | -2.96 | -1.33 | Download |
| 220 | Cu1N3B1 | -4.64 | -0.63 | -3.39 | 9.26 | — | -0.10 | -2.00 | -0.77 | Download |
| 221 | Cu1S4 | -2.01 | -0.51 | -3.36 | 8.42 | — | — | — | — | Download |
| 222 | Cu1S3C1 | -3.18 | -0.52 | -3.35 | 8.39 | — | — | — | — | Download |
| 223 | Cu1S2C2-opp | -3.46 | -0.56 | -3.82 | 8.36 | — | — | — | — | Download |
| 224 | Cu1S2C2-hex | -4.42 | -0.58 | -3.85 | 8.36 | — | -0.09 | 0.72 | -0.29 | Download |
| 225 | Cu1S2C2-pen | -3.29 | -0.60 | -3.78 | 8.36 | — | — | — | — | Download |
| 226 | Cu1S1C3 | -5.21 | -0.63 | -3.56 | 8.33 | — | -0.01 | — | — | Download |
| 227 | Cu1P4 | -2.99 | -0.21 | -3.96 | 6.86 | — | — | — | — | Download |
| 228 | Cu1P3C1 | -3.18 | -0.34 | -3.59 | 7.22 | — | — | — | — | Download |
| 229 | Cu1P2C2-opp | -3.06 | -0.44 | -3.56 | 7.58 | — | — | — | — | Download |
| 230 | Cu1P2C2-hex | -4.12 | -0.44 | -3.65 | 7.58 | — | -0.07 | 1.16 | -0.22 | Download |
| 231 | Cu1P2C2-pen | -3.30 | -0.43 | -3.38 | 7.58 | — | — | — | — | Download |
| 232 | Cu1P1C3 | -4.70 | -0.54 | -3.19 | 7.94 | — | — | — | — | Download |
| 233 | Cu1O4 | -0.09 | -0.78 | -2.32 | 11.86 | — | — | — | — | Download |
| 234 | Cu1O3C1 | -2.37 | -0.58 | -1.82 | 10.97 | — | — | — | — | Download |
| 235 | Cu1O2C2-opp | -4.20 | -0.79 | -3.05 | 10.08 | — | -0.15 | 0.71 | -1.13 | Download |
| 236 | Cu1O2C2-hex | -3.04 | -0.73 | -4.20 | 10.08 | — | — | — | — | Download |
| 237 | Cu1O2C2-pen | -4.22 | -0.75 | -3.55 | 10.08 | -1.07 | -0.52 | 0.25 | -1.11 | Download |
| 238 | Cu1O1C3 | -5.45 | -0.70 | -3.48 | 9.19 | — | -0.15 | 0.95 | -0.27 | Download |
| 239 | Cu1B4 | -3.91 | -0.04 | -3.01 | 6.26 | — | -0.43 | 0.43 | -1.05 | Download |
| 240 | Cu1B3C1 | -3.64 | -0.18 | -3.18 | 6.77 | — | -0.36 | — | -0.93 | Download |
| 241 | Cu1B2C2-opp | -3.38 | -0.30 | -3.11 | 7.28 | — | — | — | — | Download |
| 242 | Cu1B2C2-hex | -4.30 | -0.45 | -3.35 | 7.28 | -0.50 | -0.28 | — | -0.99 | Download |
| 243 | Cu1B2C2-pen | -3.07 | -0.30 | -3.21 | 7.28 | — | — | — | — | Download |
| 244 | Cu1B1C3 | -3.87 | -0.45 | -2.74 | 7.79 | -0.50 | -0.32 | -2.84 | -0.96 | Download |
| 245 | Ni1O1C1S2-opp | -4.49 | -0.50 | -2.18 | 7.42 | — | — | — | — | Download |
| 246 | Ni1O1C1S2-hex | -5.10 | -0.52 | -1.89 | 7.42 | -0.14 | -0.20 | 0.38 | -1.16 | Download |
| 247 | Ni1O1C1S2-pen | -4.84 | -0.53 | -2.00 | 7.42 | — | — | — | — | Download |
| 248 | Ni1S1O1C2-opp | -6.18 | -0.57 | -1.66 | 7.39 | 0.37 | -0.07 | -2.54 | -0.49 | Download |
| 249 | Ni1S1O1C2-hex | -6.05 | -0.52 | -1.60 | 7.39 | — | -0.34 | 0.03 | -0.90 | Download |
| 250 | Ni1S1O1C2-pen | -6.56 | -0.55 | -1.47 | 7.39 | — | -0.12 | 0.68 | -0.54 | Download |
| 251 | Ni1S1C1O2-opp | -4.22 | -0.64 | -1.48 | 8.10 | — | — | — | — | Download |
| 252 | Ni1S1C1O2-hex | -4.16 | -0.60 | -2.36 | 8.10 | — | — | — | — | Download |
| 253 | Ni1S1C1O2-pen | -4.84 | -0.60 | -1.88 | 8.10 | — | — | — | — | Download |
| 254 | Ni1O1C1P2-opp | -4.45 | -0.63 | -1.52 | 6.79 | — | — | — | — | Download |
| 255 | Ni1O1C1P2-hex | -5.14 | -0.35 | -1.57 | 6.79 | -0.24 | -0.16 | 0.11 | -1.03 | Download |
| 256 | Ni1O1C1P2-pen | -4.70 | -0.31 | -1.75 | 6.79 | — | — | — | — | Download |
| 257 | Ni1P1O1C2-opp | -5.38 | -0.47 | -1.01 | 7.08 | -0.12 | -0.12 | -1.84 | -1.14 | Download |
| 258 | Ni1P1O1C2-hex | -6.33 | -0.50 | -1.71 | 7.08 | — | -0.61 | -1.69 | -1.20 | Download |
| 259 | Ni1P1O1C2-pen | -5.13 | -0.49 | -1.01 | 7.08 | — | -0.48 | -0.19 | -1.28 | Download |
| 260 | Ni1P1C1O2-opp | -4.52 | -0.51 | -1.52 | 7.79 | — | — | — | — | Download |
| 261 | Ni1P1C1O2-hex | -3.63 | -0.44 | -1.57 | 7.79 | — | — | — | — | Download |
| 262 | Ni1P1C1O2-pen | -5.10 | -0.49 | -1.53 | 7.79 | -1.33 | -0.13 | -1.35 | -1.79 | Download |
| 263 | Ni1O1C1B2-opp | -4.69 | -0.18 | -1.78 | 6.55 | — | — | — | — | Download |
| 264 | Ni1O1C1B2-hex | -5.18 | -0.25 | -1.19 | 6.55 | -1.59 | -1.08 | -2.83 | -2.40 | Download |
| 265 | Ni1O1C1B2-pen | -4.60 | -0.13 | -1.63 | 6.55 | — | — | — | — | Download |
| 266 | Ni1B1O1C2-opp | -5.41 | -0.34 | -0.82 | 6.96 | -1.05 | — | -2.57 | -2.11 | Download |
| 267 | Ni1B1O1C2-hex | -5.85 | -0.45 | -1.71 | 6.96 | -2.70 | — | -3.89 | -2.01 | Download |
| 268 | Ni1B1O1C2-pen | -5.20 | -0.41 | -1.42 | 6.96 | -1.43 | -0.90 | -0.52 | -2.14 | Download |
| 269 | Ni1B1C1O2-opp | -4.73 | -0.52 | -1.14 | 7.67 | — | — | — | — | Download |
| 270 | Ni1B1C1O2-hex | -3.98 | -0.27 | -1.24 | 7.67 | — | — | — | — | Download |
| 271 | Ni1B1C1O2-pen | -5.66 | -0.34 | -0.99 | 7.67 | — | -0.32 | -2.87 | -1.56 | Download |
| 272 | Ni1N1C1S2-opp | -5.45 | -0.52 | -2.22 | 7.10 | — | -0.05 | 1.11 | — | Download |
| 273 | Ni1N1C1S2-hex | -6.62 | -0.55 | -1.68 | 7.10 | — | -0.06 | 0.69 | -0.69 | Download |
| 274 | Ni1N1C1S2-pen | -5.63 | -0.52 | -2.38 | 7.10 | — | -0.32 | 0.55 | -0.73 | Download |
| 275 | Ni1S1N1C2-opp | -7.29 | -0.61 | -1.37 | 7.07 | 0.31 | -0.04 | — | -0.60 | Download |
| 276 | Ni1S1N1C2-hex | -7.13 | -0.57 | -1.51 | 7.07 | — | 0.01 | 1.09 | -0.61 | Download |
| 277 | Ni1S1N1C2-pen | -7.29 | -0.59 | -1.29 | 7.07 | — | -0.02 | — | -0.67 | Download |
| 278 | Ni1S1C1N2-opp | -6.91 | -0.65 | -1.59 | 7.46 | — | -0.05 | 1.21 | -0.36 | Download |
| 279 | Ni1S1C1N2-hex | -6.82 | -0.64 | -1.60 | 7.46 | — | -0.03 | 1.53 | -0.24 | Download |
| 280 | Ni1S1C1N2-pen | -7.13 | -0.64 | -1.72 | 7.46 | — | -0.01 | 1.45 | -0.25 | Download |
| 281 | Ni1N1C1P2-opp | -5.16 | -0.39 | -1.63 | 6.47 | -0.61 | -0.61 | — | 538.69 | Download |
| 282 | Ni1N1C1P2-hex | -6.28 | -0.41 | -1.76 | 6.47 | — | -0.49 | -0.80 | -1.05 | Download |
| 283 | Ni1N1C1P2-pen | -5.22 | -0.36 | -1.67 | 6.47 | — | -0.28 | -0.86 | -0.67 | Download |
| 284 | Ni1P1N1C2-opp | -6.61 | -0.52 | -0.99 | 6.76 | 0.02 | -0.11 | -1.61 | -0.83 | Download |
| 285 | Ni1P1N1C2-hex | -6.99 | -0.53 | -1.26 | 6.76 | — | 0.20 | -1.26 | -0.65 | Download |
| 286 | Ni1P1N1C2-pen | -6.56 | -0.54 | -1.38 | 6.76 | 0.48 | — | — | -0.79 | Download |
| 287 | Ni1P1C1N2-opp | -6.64 | -0.62 | -1.64 | 7.15 | — | -0.09 | 0.44 | -0.76 | Download |
| 288 | Ni1P1C1N2-hex | -5.96 | -0.55 | -1.16 | 7.15 | 0.51 | -0.02 | — | -0.72 | Download |
| 289 | Ni1P1C1N2-pen | -7.02 | -0.58 | -1.38 | 7.15 | — | — | — | -0.48 | Download |
| 290 | Ni1N1C1O2-opp | -5.09 | -0.77 | -1.96 | 8.47 | — | -0.24 | 0.05 | -1.44 | Download |
| 291 | Ni1N1C1O2-hex | -5.68 | -0.73 | -1.88 | 8.47 | — | -0.17 | -0.20 | -1.31 | Download |
| 292 | Ni1N1C1O2-pen | -5.20 | -0.75 | -2.28 | 8.47 | — | -0.16 | -0.11 | -1.51 | Download |
| 293 | Ni1O1N1C2-opp | -7.40 | -0.70 | -1.23 | 7.76 | — | -0.25 | 0.28 | -1.07 | Download |
| 294 | Ni1O1N1C2-hex | -6.68 | -0.63 | -1.33 | 7.76 | — | -0.30 | — | -0.88 | Download |
| 295 | Ni1O1N1C2-pen | -7.85 | -0.69 | -1.14 | 7.76 | — | -0.13 | 0.77 | -0.90 | Download |
| 296 | Ni1O1C1N2-opp | -7.03 | -0.73 | -1.53 | 8.15 | — | — | 0.92 | -0.46 | Download |
| 297 | Ni1O1C1N2-hex | -7.15 | -0.79 | -1.62 | 8.15 | — | — | 0.76 | -0.51 | Download |
| 298 | Ni1O1C1N2-pen | -6.86 | -0.73 | -1.66 | 8.15 | — | — | 0.51 | -0.51 | Download |
| 299 | Ni1N1C1B2-opp | -5.24 | -0.23 | -1.29 | 6.23 | -0.43 | -0.43 | -2.71 | -1.44 | Download |
| 300 | Ni1N1C1B2-hex | -7.36 | -0.45 | -1.55 | 6.23 | — | -0.70 | — | -1.87 | Download |