| 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 |
| 1001 | Ti1B1C1O2-opp | -6.04 | -1.30 | 0.29 | 1.99 | -3.99 | -2.45 | -3.58 | -2.30 | Download |
| 1002 | Ti1B1C1O2-hex | -3.68 | -1.31 | 0.41 | 1.99 | — | — | — | — | Download |
| 1003 | Ti1B1C1O2-pen | -5.85 | -1.28 | 0.53 | 1.99 | -3.64 | -2.19 | -3.61 | -2.20 | Download |
| 1004 | Ti1N1C1S2-opp | -6.16 | -1.35 | 0.53 | 1.84 | -2.26 | — | — | -2.64 | Download |
| 1005 | Ti1N1C1S2-hex | -6.70 | -1.29 | 0.59 | 1.84 | -3.96 | -2.47 | -3.77 | -2.50 | Download |
| 1006 | Ti1N1C1S2-pen | -6.29 | -1.29 | 0.52 | 1.84 | -3.86 | -2.56 | -3.81 | -2.66 | Download |
| 1007 | Ti1S1N1C2-opp | -7.68 | -1.42 | 0.57 | 1.84 | -3.21 | -2.13 | -3.23 | -2.28 | Download |
| 1008 | Ti1S1N1C2-hex | -7.55 | -1.47 | 0.62 | 1.84 | -2.85 | -1.70 | -2.77 | -1.18 | Download |
| 1009 | Ti1S1N1C2-pen | -7.88 | -1.44 | 0.63 | 1.84 | -2.81 | — | -2.70 | -1.84 | Download |
| 1010 | Ti1S1C1N2-opp | -7.66 | -1.44 | 0.35 | 1.93 | -3.40 | -1.91 | -3.27 | -1.91 | Download |
| 1011 | Ti1S1C1N2-hex | -6.83 | -1.39 | 0.46 | 1.93 | -3.91 | -2.56 | -3.97 | -2.58 | Download |
| 1012 | Ti1S1C1N2-pen | -7.41 | -1.47 | 0.19 | 1.93 | -3.72 | -2.38 | -3.73 | -2.45 | Download |
| 1013 | Ti1N1C1P2-opp | -6.57 | -1.39 | 0.54 | 1.69 | -2.69 | -1.82 | -2.69 | -2.10 | Download |
| 1014 | Ti1N1C1P2-hex | -6.42 | -1.40 | 0.51 | 1.69 | -3.60 | -2.30 | -3.46 | -2.52 | Download |
| 1015 | Ti1N1C1P2-pen | -6.11 | -1.32 | 0.49 | 1.69 | -3.03 | -2.03 | -2.87 | -2.21 | Download |
| 1016 | Ti1P1N1C2-opp | -7.16 | -1.43 | 0.53 | 1.76 | -3.12 | -1.93 | -2.98 | -2.13 | Download |
| 1017 | Ti1P1N1C2-hex | -6.87 | -1.43 | 0.64 | 1.76 | -3.24 | -2.16 | -3.15 | -2.26 | Download |
| 1018 | Ti1P1N1C2-pen | -7.07 | -1.39 | 0.48 | 1.76 | -2.67 | -1.74 | -2.67 | -1.93 | Download |
| 1019 | Ti1P1C1N2-opp | -7.80 | -1.48 | 0.44 | 1.86 | -2.80 | -1.43 | -2.59 | -1.54 | Download |
| 1020 | Ti1P1C1N2-hex | -6.37 | -1.39 | 0.51 | 1.86 | -3.42 | -2.23 | -3.29 | -2.37 | Download |
| 1021 | Ti1P1C1N2-pen | -7.38 | -1.44 | 0.52 | 1.86 | -3.42 | -2.17 | -3.40 | -2.35 | Download |
| 1022 | Ti1N1C1O2-opp | -5.97 | -1.37 | 0.34 | 2.19 | -4.82 | -2.93 | -4.47 | -2.97 | Download |
| 1023 | Ti1N1C1O2-hex | -6.22 | -1.36 | 0.37 | 2.19 | -4.49 | -2.84 | -4.31 | -2.89 | Download |
| 1024 | Ti1N1C1O2-pen | -5.83 | -1.31 | 0.45 | 2.19 | -4.62 | -2.92 | -4.50 | -2.99 | Download |
| 1025 | Ti1O1N1C2-opp | -8.27 | -1.44 | 0.31 | 2.01 | -3.89 | -2.46 | -3.55 | -2.50 | Download |
| 1026 | Ti1O1N1C2-hex | -6.79 | -1.47 | 0.32 | 2.01 | -3.69 | -2.48 | -3.59 | -2.55 | Download |
| 1027 | Ti1O1N1C2-pen | -8.34 | -1.44 | 0.43 | 2.01 | -3.66 | -2.33 | 539.36 | -2.49 | Download |
| 1028 | Ti1O1C1N2-opp | -7.33 | -1.40 | 0.34 | 2.11 | -4.35 | -2.81 | -4.26 | -2.83 | Download |
| 1029 | Ti1O1C1N2-hex | -7.67 | -1.39 | 0.38 | 2.11 | -4.58 | -2.87 | -4.34 | -2.83 | Download |
| 1030 | Ti1O1C1N2-pen | -7.31 | -1.41 | 0.41 | 2.11 | -4.17 | -2.78 | -4.21 | -2.81 | Download |
| 1031 | Ti1N1C1B2-opp | -5.08 | -1.27 | 0.86 | 1.63 | — | — | — | — | Download |
| 1032 | Ti1N1C1B2-hex | -8.63 | -1.39 | 0.35 | 1.63 | -3.38 | -2.13 | -3.18 | -2.21 | Download |
| 1033 | Ti1N1C1B2-pen | -5.10 | -1.27 | 0.93 | 1.63 | — | — | — | — | Download |
| 1034 | Ti1B1N1C2-opp | -7.12 | -1.38 | 0.74 | 1.73 | -3.76 | — | -3.54 | -2.41 | Download |
| 1035 | Ti1B1N1C2-hex | -6.15 | -1.38 | 0.82 | 1.73 | -3.20 | -2.13 | -3.18 | -2.14 | Download |
| 1036 | Ti1B1N1C2-pen | -7.15 | -1.37 | 0.77 | 1.73 | -3.69 | -2.39 | -3.57 | -2.37 | Download |
| 1037 | Ti1B1C1N2-opp | -7.33 | -1.40 | 0.83 | 1.83 | -3.11 | -1.92 | -3.09 | -2.08 | Download |
| 1038 | Ti1B1C1N2-hex | -6.79 | -1.40 | 0.46 | 1.83 | -3.86 | -2.43 | -3.75 | -2.58 | Download |
| 1039 | Ti1B1C1N2-pen | -7.31 | -1.40 | 0.87 | 1.83 | -3.21 | -1.86 | -2.97 | -2.06 | Download |
| 1040 | Ti1O3S1 | -2.53 | -1.15 | 0.59 | 2.27 | — | — | — | — | Download |
| 1041 | Ti1O2S2-opp | -2.92 | -1.27 | 0.56 | 2.10 | — | — | — | — | Download |
| 1042 | Ti1O2S2-hex | -2.29 | -1.13 | 0.41 | 2.10 | — | — | — | — | Download |
| 1043 | Ti1O2S2-pen | -2.82 | -1.13 | 0.46 | 2.10 | — | — | — | — | Download |
| 1044 | Ti1O1S3 | -1.88 | -1.09 | 0.73 | 1.93 | — | — | — | — | Download |
| 1045 | Ti1O3P1 | -3.51 | -1.21 | 0.57 | 2.19 | — | — | — | — | Download |
| 1046 | Ti1O2P2-opp | -4.04 | -1.28 | 0.25 | 1.94 | — | — | — | — | Download |
| 1047 | Ti1O2P2-hex | -3.56 | -1.15 | 0.69 | 1.94 | — | — | — | — | Download |
| 1048 | Ti1O2P2-pen | -4.19 | -1.20 | 0.57 | 1.94 | — | — | — | — | Download |
| 1049 | Ti1O1P3 | -4.91 | -1.19 | 0.74 | 1.69 | — | — | — | — | Download |
| 1050 | Ti1O3B1 | -3.53 | -1.13 | 0.64 | 2.16 | — | — | — | — | Download |
| 1051 | Ti1O2B3-opp | -5.23 | -1.15 | 0.68 | 1.88 | — | — | — | — | Download |
| 1052 | Ti1O2B2-hex | -3.58 | -1.29 | 0.32 | 1.88 | — | — | — | — | Download |
| 1053 | Ti1O2B2-pen | -4.85 | -1.18 | 0.32 | 1.88 | — | — | — | — | Download |
| 1054 | Ti1O1B3 | -4.94 | -1.22 | 0.60 | 1.60 | — | — | — | — | Download |
| 1055 | Ti1N1S3 | -4.33 | -1.28 | 0.27 | 1.85 | — | — | — | — | Download |
| 1056 | Ti1N2S2-opp | -5.25 | -1.38 | 0.31 | 1.94 | — | — | — | — | Download |
| 1057 | Ti1N2S2-hex | -5.81 | -1.21 | 0.76 | 1.94 | -4.41 | -2.77 | -4.33 | -2.82 | Download |
| 1058 | Ti1N2S2-pen | -5.85 | -1.30 | 0.22 | 1.94 | -4.01 | -2.78 | -4.17 | -2.78 | Download |
| 1059 | Ti1N3S1 | -6.90 | -1.42 | 0.41 | 2.03 | -3.75 | -2.32 | -3.80 | -2.31 | Download |
| 1060 | Ti1N1P3 | -5.88 | -1.29 | 0.40 | 1.61 | -3.14 | -2.23 | -3.19 | -2.42 | Download |
| 1061 | Ti1N2P2-opp | -6.62 | -1.44 | 0.27 | 1.78 | -3.23 | -2.13 | -3.24 | -2.30 | Download |
| 1062 | Ti1N2P2-hex | -5.33 | -1.28 | 0.63 | 1.78 | — | — | — | — | Download |
| 1063 | Ti1N2P2-pen | -6.53 | -1.36 | 0.24 | 1.78 | -3.47 | -2.30 | -3.49 | -2.47 | Download |
| 1064 | Ti1N3P1 | -7.08 | -1.46 | 0.35 | 1.95 | -3.40 | -1.96 | -2.89 | -1.65 | Download |
| 1065 | Ti1N1O3 | -3.67 | -1.25 | 0.36 | 2.36 | — | — | — | — | Download |
| 1066 | Ti1N2O2-opp | -5.02 | -1.31 | 0.54 | 2.28 | — | — | — | — | Download |
| 1067 | Ti1N2O2-hex | -5.58 | -1.29 | 0.54 | 2.28 | -4.68 | -3.03 | -4.63 | -3.01 | Download |
| 1068 | Ti1N2O2-pen | -4.94 | -1.36 | 0.09 | 2.28 | — | — | — | — | Download |
| 1069 | Ti1N3O1 | -6.86 | -1.41 | 0.33 | 2.20 | -4.58 | -2.87 | -4.43 | -2.87 | Download |
| 1070 | Ti1N1B3 | -5.78 | -1.29 | 0.65 | 1.52 | -3.11 | -1.80 | -3.05 | -2.22 | Download |
| 1071 | Ti1N2B2-opp | -5.33 | -1.27 | 0.98 | 1.72 | — | — | — | — | Download |
| 1072 | Ti1N2B2-hex | -8.12 | -1.37 | 0.43 | 1.72 | -3.84 | -2.52 | -3.93 | -2.55 | Download |
| 1073 | Ti1N2B2-pen | -5.59 | -1.28 | 1.15 | 1.72 | -3.07 | -2.03 | -2.96 | -2.23 | Download |
| 1074 | Ti1N3B1 | -6.97 | -1.41 | 0.52 | 1.92 | -3.29 | -1.95 | -3.21 | -2.12 | Download |
| 1075 | Ti1S4 | -4.15 | -1.04 | 0.63 | 1.76 | — | — | — | — | Download |
| 1076 | Ti1S3C1 | -5.07 | -1.19 | 0.47 | 1.75 | — | — | — | — | Download |
| 1077 | Ti1S2C2-opp | -6.71 | -1.43 | 0.35 | 1.74 | -3.17 | -2.16 | -3.29 | -2.28 | Download |
| 1078 | Ti1S2C2-hex | -6.55 | -1.40 | 0.27 | 1.74 | -3.36 | -2.16 | -3.21 | -2.35 | Download |
| 1079 | Ti1S2C2-pen | -5.82 | -1.29 | 0.40 | 1.74 | -3.52 | — | -3.50 | -2.29 | Download |
| 1080 | Ti1S1C3 | -7.35 | -1.43 | 0.61 | 1.74 | -2.77 | — | -2.59 | -1.99 | Download |
| 1081 | Ti1P4 | -5.67 | -1.13 | 0.57 | 1.44 | -3.54 | -1.98 | -3.05 | -2.24 | Download |
| 1082 | Ti1P3C1 | -5.96 | -1.27 | 0.70 | 1.52 | -2.84 | -1.85 | -2.80 | -2.26 | Download |
| 1083 | Ti1P2C2-opp | -5.75 | -1.39 | 0.86 | 1.59 | -2.62 | -1.72 | -2.65 | -2.01 | Download |
| 1084 | Ti1P2C2-hex | -6.50 | -1.36 | 0.33 | 1.59 | -2.86 | -1.68 | -2.67 | -1.87 | Download |
| 1085 | Ti1P2C2-pen | -6.27 | -1.33 | 0.48 | 1.59 | -2.69 | -1.63 | -2.81 | -1.85 | Download |
| 1086 | Ti1P1C3 | -6.60 | -1.40 | 0.89 | 1.66 | -2.71 | -1.76 | -2.55 | -1.93 | Download |
| 1087 | Ti1O4 | -2.04 | -1.17 | 0.31 | 2.44 | — | — | — | — | Download |
| 1088 | Ti1O3C1 | -4.68 | -1.28 | 0.26 | 2.27 | — | — | — | — | Download |
| 1089 | Ti1O2C4-opp | -6.93 | -1.35 | 0.39 | 2.09 | -4.80 | -2.85 | -4.31 | -2.84 | Download |
| 1090 | Ti1O2C2-hex | -5.48 | -1.49 | 0.10 | 2.09 | -3.85 | -2.54 | -3.74 | -2.66 | Download |
| 1091 | Ti1O2C2-pen | -6.84 | -1.34 | 0.29 | 2.09 | -4.22 | -2.88 | -4.34 | -2.87 | Download |
| 1092 | Ti1O1C3 | -7.90 | -1.48 | 0.48 | 1.91 | -3.02 | -1.91 | -2.81 | -2.05 | Download |
| 1093 | Ti1B4 | -5.28 | -1.15 | 0.88 | 1.32 | — | — | — | — | Download |
| 1094 | Ti1B3C1 | -5.24 | -1.22 | 0.86 | 1.43 | — | — | — | — | Download |
| 1095 | Ti1B2C2-opp | -4.83 | -1.23 | 0.85 | 1.53 | — | — | — | — | Download |
| 1096 | Ti1B2C2-hex | -7.20 | -1.41 | 0.59 | 1.53 | -2.71 | -1.76 | -2.57 | -1.95 | Download |
| 1097 | Ti1B2C2-pen | -4.66 | -1.24 | 0.79 | 1.53 | — | — | — | — | Download |
| 1098 | Ti1B1C3 | -6.25 | -1.39 | 0.75 | 1.63 | -3.12 | -2.12 | -3.03 | -2.26 | Download |