| 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 |
| 901 | V1N1C1O2-hex | -5.63 | -1.24 | 0.51 | 3.25 | — | — | — | — | Download |
| 902 | V1N1C1O2-pen | -5.27 | -1.20 | 0.48 | 3.25 | — | — | — | — | Download |
| 903 | V1O1N1C2-opp | -7.56 | -1.28 | 0.21 | 2.99 | -3.43 | -2.54 | -3.93 | -2.83 | Download |
| 904 | V1O1N1C2-hex | -6.12 | -1.27 | 0.34 | 2.99 | -3.74 | -2.57 | -3.89 | -3.04 | Download |
| 905 | V1O1N1C2-pen | -7.69 | -1.29 | 0.41 | 2.99 | -3.55 | -2.38 | -3.81 | -2.73 | Download |
| 906 | V1O1C1N2-opp | -6.70 | -1.25 | 0.57 | 3.13 | -3.68 | -2.72 | -4.29 | -3.06 | Download |
| 907 | V1O1C1N2-hex | -7.09 | -1.27 | 0.66 | 3.13 | -3.79 | -2.72 | -4.31 | -3.01 | Download |
| 908 | V1O1C1N2-pen | -6.65 | -1.26 | 0.56 | 3.13 | -3.89 | -2.74 | -4.29 | -3.04 | Download |
| 909 | V1N1C1B2-opp | -4.63 | -1.08 | 0.42 | 2.41 | — | — | — | — | Download |
| 910 | V1N1C1B2-hex | -7.94 | -1.21 | 0.29 | 2.41 | -3.43 | -2.14 | -3.48 | -2.57 | Download |
| 911 | V1N1C1B2-pen | -4.58 | -1.09 | 0.57 | 2.41 | — | — | — | — | Download |
| 912 | V1B1N1C2-opp | -6.45 | -1.21 | 0.35 | 2.57 | -3.43 | -2.28 | -3.63 | -2.55 | Download |
| 913 | V1B1N1C2-hex | -6.10 | -1.21 | 0.45 | 2.57 | -2.84 | -1.87 | -3.21 | -2.33 | Download |
| 914 | V1B1N1C2-pen | -6.51 | -1.21 | 0.33 | 2.57 | -3.40 | -2.19 | -3.51 | -2.55 | Download |
| 915 | V1B1C1N2-opp | -6.57 | -1.23 | 0.06 | 2.71 | -3.69 | — | -3.73 | -2.55 | Download |
| 916 | V1B1C1N2-hex | -6.04 | -1.22 | 0.46 | 2.71 | -3.47 | -2.40 | -3.80 | -3.27 | Download |
| 917 | V1B1C1N2-pen | -6.56 | -1.22 | 0.34 | 2.71 | -3.44 | -2.23 | -3.75 | -2.50 | Download |
| 918 | V1O3S1 | -2.29 | -1.11 | 0.54 | 3.38 | — | — | — | — | Download |
| 919 | V1O2S2-opp | -2.44 | -1.14 | 0.02 | 3.12 | — | — | — | — | Download |
| 920 | V1O2S2-hex | -2.08 | -0.96 | 0.83 | 3.12 | — | — | — | — | Download |
| 921 | V1O2S2-pen | -2.43 | -0.98 | 0.88 | 3.12 | — | — | — | — | Download |
| 922 | V1O1S3 | -2.02 | -0.95 | 0.80 | 2.87 | — | — | — | — | Download |
| 923 | V1O3P1 | -2.96 | -1.10 | 0.55 | 3.26 | — | — | — | — | Download |
| 924 | V1O2P2-opp | -3.46 | -1.10 | 0.58 | 2.89 | — | — | — | — | Download |
| 925 | V1O2P2-hex | -3.11 | -1.06 | 0.19 | 2.89 | — | — | — | — | Download |
| 926 | V1O2P2-pen | -3.81 | -1.00 | 0.56 | 2.89 | — | — | — | — | Download |
| 927 | V1O1P3 | -4.43 | -0.99 | 0.40 | 2.51 | — | — | — | — | Download |
| 928 | V1O3B1 | -2.93 | -1.00 | 0.66 | 3.22 | — | — | — | — | Download |
| 929 | V1O2B2-opp | -4.32 | -0.98 | 0.44 | 2.80 | — | — | — | — | Download |
| 930 | V1O2B2-hex | -2.87 | -1.10 | 0.21 | 2.80 | — | — | — | — | Download |
| 931 | V1O2B2-pen | -4.03 | -0.94 | 0.80 | 2.80 | — | — | — | — | Download |
| 932 | V1O1B3 | -4.30 | -1.02 | 0.57 | 2.38 | — | — | — | — | Download |
| 933 | V1N1S3 | -3.69 | -1.09 | 0.16 | 2.75 | — | — | — | — | Download |
| 934 | V1N2S2-opp | -4.58 | -1.24 | 0.48 | 2.88 | — | — | — | — | Download |
| 935 | V1N2S2-hex | -5.37 | -1.13 | 0.53 | 2.88 | — | — | — | — | Download |
| 936 | V1N2S2-pen | -5.37 | -1.18 | 0.47 | 2.88 | — | — | — | — | Download |
| 937 | V1N3S1 | -6.28 | -1.27 | 0.42 | 3.02 | -2.93 | -2.21 | -3.78 | -2.56 | Download |
| 938 | V1N1P3 | -5.36 | -1.06 | 0.17 | 2.39 | — | — | — | — | Download |
| 939 | V1N2P2-opp | -5.32 | -1.22 | 0.15 | 2.65 | — | — | — | — | Download |
| 940 | V1N2P2-hex | -4.90 | -1.12 | 0.57 | 2.65 | — | — | — | — | Download |
| 941 | V1N2P2-pen | -5.88 | -1.15 | 0.08 | 2.65 | — | — | — | — | Download |
| 942 | V1N3P1 | -6.34 | -1.27 | 0.56 | 2.90 | -2.96 | -1.98 | -2.63 | -2.11 | Download |
| 943 | V1N1O3 | -3.26 | -1.15 | 0.53 | 3.52 | — | — | — | — | Download |
| 944 | V1N2O2-opp | -4.63 | -1.23 | 0.53 | 3.40 | — | — | — | — | Download |
| 945 | V1N2O2-hex | -5.15 | -1.24 | 0.41 | 3.40 | — | — | — | — | Download |
| 946 | V1N2O2-pen | -4.47 | -1.21 | 0.47 | 3.40 | — | — | — | — | Download |
| 947 | V1N3O1 | -6.33 | -1.29 | 0.38 | 3.28 | -3.51 | -2.67 | -4.25 | -2.96 | Download |
| 948 | V1N1B3 | -5.05 | -1.10 | 0.50 | 2.26 | — | — | — | — | Download |
| 949 | V1N2B2-opp | -4.92 | -1.05 | 0.41 | 2.56 | — | — | — | — | Download |
| 950 | V1N2B2-hex | -7.52 | -1.19 | 0.51 | 2.56 | -3.39 | -2.34 | -3.84 | -2.49 | Download |
| 951 | V1N2B2-pen | -5.09 | -1.09 | 0.55 | 2.56 | — | — | — | — | Download |
| 952 | V1N3B1 | -6.05 | -1.22 | 0.49 | 2.86 | -3.83 | -2.42 | -3.90 | -2.67 | Download |
| 953 | V1S4 | -3.77 | -0.91 | 0.21 | 2.61 | — | — | — | — | Download |
| 954 | V1S3C1 | -4.77 | -1.00 | 0.23 | 2.60 | — | — | — | — | Download |
| 955 | V1S2C2-opp | -5.68 | -1.23 | 0.03 | 2.59 | — | — | — | — | Download |
| 956 | V1S2C2-hex | -6.16 | -1.18 | 0.19 | 2.59 | -3.40 | -2.23 | -3.68 | -2.64 | Download |
| 957 | V1S2C2-pen | -5.50 | -1.12 | 0.18 | 2.59 | — | — | — | — | Download |
| 958 | V1S1C3 | -6.90 | -1.24 | 0.28 | 2.58 | -2.89 | — | -3.44 | -2.60 | Download |
| 959 | V1P4 | -5.58 | -0.87 | 0.27 | 2.14 | — | — | — | — | Download |
| 960 | V1P3C1 | -5.52 | -1.04 | 0.40 | 2.25 | — | — | — | — | Download |
| 961 | V1P2C2-opp | -5.08 | -1.18 | 0.32 | 2.36 | — | — | — | — | Download |
| 962 | V1P2C2-hex | -5.86 | -1.14 | 0.14 | 2.36 | — | — | — | — | Download |
| 963 | V1P2C2-pen | -5.91 | -1.13 | -0.00 | 2.36 | — | — | — | — | Download |
| 964 | V1P1C3 | -6.20 | -1.23 | 0.49 | 2.46 | -3.05 | - | -3.47 | -2.42 | Download |
| 965 | V1O4 | -1.68 | -1.05 | 0.64 | 3.64 | — | — | — | — | Download |
| 966 | V1O3C1 | -4.22 | -1.15 | 0.53 | 3.37 | — | — | — | — | Download |
| 967 | V1O2C2-opp | -6.41 | -1.19 | 0.77 | 3.11 | -4.09 | -2.65 | -4.27 | -2.79 | Download |
| 968 | V1O2C2-hex | -4.74 | -1.24 | 0.34 | 3.11 | — | — | — | — | Download |
| 969 | V1O2C2-pen | -6.27 | -1.23 | 0.08 | 3.11 | -3.43 | -2.71 | -4.32 | -3.11 | Download |
| 970 | V1O1C3 | -7.11 | -1.30 | 0.40 | 2.84 | -3.22 | -2.28 | -3.73 | -2.80 | Download |
| 971 | V1B4 | -4.81 | -0.99 | 0.23 | 1.96 | — | — | — | — | Download |
| 972 | V1B3C1 | -4.66 | -1.02 | 0.36 | 2.11 | — | — | — | — | Download |
| 973 | V1B2C2-opp | -4.25 | -1.04 | 0.50 | 2.27 | — | — | — | — | Download |
| 974 | V1B2C2-hex | -6.55 | -1.21 | 0.36 | 2.27 | -3.08 | -2.01 | -3.22 | -2.58 | Download |
| 975 | V1B2C2-pen | -4.18 | -1.07 | 0.55 | 2.27 | — | — | — | — | Download |
| 976 | V1B1C3 | -5.79 | -1.22 | 0.25 | 2.42 | — | — | — | — | Download |
| 977 | Ti1O1C1S2-opp | -6.13 | -1.48 | 0.47 | 1.92 | -3.21 | -1.95 | -3.14 | -1.59 | Download |
| 978 | Ti1O1C1S2-hex | -4.97 | -1.16 | 0.78 | 1.92 | — | — | — | — | Download |
| 979 | Ti1O1C1S2-pen | -5.16 | -1.22 | 0.44 | 1.92 | — | — | — | — | Download |
| 980 | Ti1S1O1C2-opp | -6.41 | -1.41 | 0.24 | 1.92 | -3.59 | -2.46 | -3.77 | -2.52 | Download |
| 981 | Ti1S1O1C2-hex | -6.11 | -1.44 | 0.24 | 1.92 | -3.50 | -2.20 | -3.38 | -2.36 | Download |
| 982 | Ti1S1O1C2-pen | -6.43 | -1.32 | 0.39 | 1.92 | -3.95 | -2.51 | -3.82 | -2.46 | Download |
| 983 | Ti1S1C1O2-opp | -5.31 | -1.27 | 0.58 | 2.09 | — | — | — | — | Download |
| 984 | Ti1S1C1O2-hex | -4.68 | -1.27 | 0.45 | 2.09 | — | — | — | — | Download |
| 985 | Ti1S1C1O2-pen | -4.80 | -1.30 | 0.42 | 2.09 | — | — | — | — | Download |
| 986 | Ti1O1C1P2-opp | -5.55 | -1.37 | 0.45 | 1.77 | -2.82 | -1.86 | -2.81 | -2.13 | Download |
| 987 | Ti1O1C1P2-hex | -5.10 | -1.24 | 0.68 | 1.77 | — | — | — | — | Download |
| 988 | Ti1O1C1P2-pen | -5.24 | -1.31 | 0.26 | 1.77 | — | — | — | — | Download |
| 989 | Ti1P1O1C2-opp | -5.95 | -1.37 | 0.58 | 1.84 | -3.20 | -2.18 | -3.21 | -2.37 | Download |
| 990 | Ti1P1O1C2-hex | -6.28 | -1.42 | 0.55 | 1.84 | -3.49 | -2.24 | -3.34 | -2.41 | Download |
| 991 | Ti1P1O1C2-pen | -5.70 | -1.35 | 0.47 | 1.84 | -3.36 | — | -2.98 | -2.32 | Download |
| 992 | Ti1P1C1O2-opp | -5.31 | -1.30 | 0.49 | 2.02 | — | — | — | — | Download |
| 993 | Ti1P1C1O2-hex | -3.92 | -1.29 | 0.44 | 2.02 | — | — | — | — | Download |
| 994 | Ti1P1C1O2-pen | -5.20 | -1.26 | 0.65 | 2.02 | — | — | — | — | Download |
| 995 | Ti1O1C1B2-opp | -4.39 | -1.23 | 0.66 | 1.71 | — | — | — | — | Download |
| 996 | Ti1O1C1B2-hex | -6.22 | -1.35 | 0.20 | 1.71 | -4.16 | -2.43 | -3.75 | -2.56 | Download |
| 997 | Ti1O1C1B2-pen | -4.64 | -1.23 | 0.93 | 1.71 | — | — | — | — | Download |
| 998 | Ti1B1O1C2-opp | -5.83 | -1.35 | 0.51 | 1.81 | -4.05 | -2.42 | -3.69 | -2.51 | Download |
| 999 | Ti1B1O1C2-hex | -6.54 | -1.34 | 1.07 | 1.81 | -2.83 | -1.78 | -2.76 | -1.96 | Download |
| 1000 | Ti1B1O1C2-pen | -5.73 | -1.34 | 0.55 | 1.81 | -3.94 | -2.21 | -3.64 | -2.56 | Download |