| 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 |
| 801 | Cr1O3P1 | -1.51 | -1.12 | -0.33 | 5.43 | — | — | — | — | Download |
| 802 | Cr1O2P2-opp | -2.06 | -1.03 | -0.42 | 4.80 | — | — | — | — | Download |
| 803 | Cr1O2P2-hex | -1.86 | -0.96 | 0.30 | 4.80 | — | — | — | — | Download |
| 804 | Cr1O2P2-pen | -2.43 | -0.97 | 0.17 | 4.80 | — | — | — | — | Download |
| 805 | Cr1O1P3 | -2.96 | -0.88 | -0.10 | 4.18 | — | — | — | — | Download |
| 806 | Cr1O3B1 | -1.91 | -0.90 | 0.54 | 5.35 | — | — | — | — | Download |
| 807 | Cr1O2B2-opp | -3.11 | -0.79 | 0.70 | 4.65 | — | — | — | — | Download |
| 808 | Cr1O2B2-hex | -1.48 | -0.84 | 0.67 | 4.65 | — | — | — | — | Download |
| 809 | Cr1O2B2-pen | -2.83 | -0.77 | 0.73 | 4.65 | — | — | — | — | Download |
| 810 | Cr1O1B3 | -2.73 | -0.82 | 0.45 | 3.95 | — | — | — | — | Download |
| 811 | Cr1N1S3 | -2.21 | -0.98 | -0.11 | 4.56 | — | — | — | — | Download |
| 812 | Cr1N2S2-opp | -3.03 | -1.18 | -0.46 | 4.79 | — | — | — | — | Download |
| 813 | Cr1N2S2-hex | -4.43 | -1.13 | 0.09 | 4.79 | -1.98 | -1.43 | -2.76 | -2.43 | Download |
| 814 | Cr1N2S2-pen | -4.00 | -1.14 | -0.16 | 4.79 | -2.07 | -1.43 | -2.70 | -2.53 | Download |
| 815 | Cr1N3S1 | -5.03 | -1.21 | 0.08 | 5.02 | -1.93 | -1.23 | -2.38 | -2.26 | Download |
| 816 | Cr1N1P3 | -3.98 | -0.88 | -0.12 | 3.96 | — | — | — | — | Download |
| 817 | Cr1N2P2-opp | -3.94 | -1.06 | 0.25 | 4.40 | — | — | — | — | Download |
| 818 | Cr1N2P2-hex | -3.45 | -1.03 | 0.13 | 4.40 | — | — | — | — | Download |
| 819 | Cr1N2P2-pen | -4.22 | -1.01 | -0.12 | 4.40 | -2.13 | -1.91 | -3.02 | -2.59 | Download |
| 820 | Cr1N3P1 | -5.00 | -1.19 | -0.09 | 4.83 | -1.88 | — | -2.25 | -2.16 | Download |
| 821 | Cr1N1O3 | -1.86 | -1.27 | -0.89 | 5.85 | — | — | — | — | Download |
| 822 | Cr1N2O2-opp | -3.43 | -1.25 | -0.45 | 5.65 | — | — | — | — | Download |
| 823 | Cr1N2O2-hex | -4.10 | -1.24 | -0.28 | 5.65 | -2.07 | -1.48 | -2.35 | -2.35 | Download |
| 824 | Cr1N2O2-pen | -3.31 | -1.24 | -0.43 | 5.65 | — | — | — | — | Download |
| 825 | Cr1N3O1 | -5.31 | -1.25 | -0.01 | 5.45 | -1.96 | -1.42 | -2.26 | -2.37 | Download |
| 826 | Cr1N1B3 | -3.55 | -0.93 | 0.12 | 3.75 | — | — | — | — | Download |
| 827 | Cr1N2B2-opp | -3.28 | -0.88 | 0.56 | 4.25 | — | — | — | — | Download |
| 828 | Cr1N2B2-hex | -5.84 | -1.10 | 0.07 | 4.25 | -2.71 | -2.01 | -3.26 | -2.86 | Download |
| 829 | Cr1N2B2-pen | -3.60 | -0.91 | 0.70 | 4.25 | — | — | — | — | Download |
| 830 | Cr1N3B1 | -4.22 | -1.08 | 0.41 | 4.75 | -2.88 | -2.44 | -3.75 | -3.36 | Download |
| 831 | Cr1S4 | -2.41 | -0.83 | -0.10 | 4.33 | — | — | — | — | Download |
| 832 | Cr1S3C1 | -3.50 | -0.88 | 0.11 | 4.32 | — | — | — | — | Download |
| 833 | Cr1S2C2-opp | -3.99 | -1.07 | -0.31 | 4.30 | — | — | — | — | Download |
| 834 | Cr1S2C2-hex | -4.80 | -1.02 | 0.37 | 4.30 | -2.58 | -2.00 | -3.12 | -2.72 | Download |
| 835 | Cr1S2C2-pen | -4.02 | -1.04 | 0.44 | 4.30 | -2.03 | — | -2.97 | — | Download |
| 836 | Cr1S1C3 | -5.23 | -1.10 | -0.22 | 4.29 | -2.77 | -1.70 | -3.11 | -2.64 | Download |
| 837 | Cr1P4 | -4.15 | -0.61 | -0.36 | 3.55 | -2.29 | -2.34 | -3.39 | -2.97 | Download |
| 838 | Cr1P3C1 | -4.07 | -0.86 | 0.10 | 3.73 | -2.40 | -1.71 | -2.70 | -2.97 | Download |
| 839 | Cr1P2C2-opp | -3.63 | -1.00 | 0.02 | 3.91 | — | — | — | — | Download |
| 840 | Cr1P2C2-hex | -4.30 | -1.00 | -0.07 | 3.91 | -2.89 | -2.19 | -3.35 | -2.45 | Download |
| 841 | Cr1P2C2-pen | -4.24 | -0.94 | -0.25 | 3.91 | -2.27 | -1.73 | -2.72 | -2.58 | Download |
| 842 | Cr1P1C3 | -4.64 | -1.05 | -0.17 | 4.09 | -2.89 | -1.95 | -3.02 | -2.83 | Download |
| 843 | Cr1O4 | -0.29 | -0.99 | 0.52 | 6.05 | — | — | — | — | Download |
| 844 | Cr1O3C1 | -3.12 | -1.16 | -0.20 | 5.61 | — | — | — | — | Download |
| 845 | Cr1O2C2-opp | -5.10 | -1.17 | 0.38 | 5.16 | -2.77 | — | -2.89 | -2.76 | Download |
| 846 | Cr1O2C2-hex | -3.66 | -1.11 | 0.41 | 5.16 | — | — | — | — | Download |
| 847 | Cr1O2C2-pen | -5.27 | -1.11 | 0.68 | 5.16 | -2.22 | -1.76 | -2.66 | -2.71 | Download |
| 848 | Cr1O1C3 | -5.64 | -1.14 | 0.22 | 4.72 | -2.73 | -1.95 | -3.29 | -2.55 | Download |
| 849 | Cr1B4 | -3.28 | -0.80 | 0.31 | 3.25 | — | — | — | — | Download |
| 850 | Cr1B3C1 | -3.19 | -0.85 | 0.34 | 3.51 | — | — | — | — | Download |
| 851 | Cr1B2C2-opp | -2.75 | -0.85 | 0.40 | 3.76 | — | — | — | — | Download |
| 852 | Cr1B2C2-hex | -5.05 | -1.04 | 0.38 | 3.76 | -2.36 | -1.65 | -2.72 | -2.43 | Download |
| 853 | Cr1B2C2-pen | -2.61 | -0.88 | 0.18 | 3.76 | — | — | — | — | Download |
| 854 | Cr1B1C3 | -4.34 | -1.06 | 0.14 | 4.02 | -2.35 | -1.68 | -2.80 | -2.44 | Download |
| 855 | V1O1C1S2-opp | -4.44 | -1.17 | -0.07 | 2.86 | — | — | — | — | Download |
| 856 | V1O1C1S2-hex | -4.60 | -1.05 | 0.64 | 2.86 | — | — | — | — | Download |
| 857 | V1O1C1S2-pen | -4.59 | -1.11 | 0.09 | 2.86 | — | — | — | — | Download |
| 858 | V1S1O1C2-opp | -5.81 | -1.20 | 0.22 | 2.85 | — | — | — | — | Download |
| 859 | V1S1O1C2-hex | -5.91 | -1.24 | 0.35 | 2.85 | — | — | — | — | Download |
| 860 | V1S1O1C2-pen | -6.02 | -1.19 | 0.04 | 2.85 | — | — | — | — | Download |
| 861 | V1S1C1O2-opp | -4.78 | -1.16 | 0.48 | 3.11 | — | — | — | — | Download |
| 862 | V1S1C1O2-hex | -4.12 | -1.16 | 0.12 | 3.11 | — | — | — | — | Download |
| 863 | V1S1C1O2-pen | -4.89 | -1.20 | 0.01 | 3.11 | — | — | — | — | Download |
| 864 | V1O1C1P2-opp | -4.62 | -1.13 | 0.47 | 2.62 | — | — | — | — | Download |
| 865 | V1O1C1P2-hex | -4.77 | -1.06 | 0.60 | 2.62 | — | — | — | — | Download |
| 866 | V1O1C1P2-pen | -4.59 | -1.07 | 0.23 | 2.62 | — | — | — | — | Download |
| 867 | V1P1O1C2-opp | -5.46 | -1.16 | 0.53 | 2.73 | — | — | — | — | Download |
| 868 | V1P1O1C2-hex | -5.71 | -1.11 | 0.38 | 2.73 | — | — | — | — | Download |
| 869 | V1P1O1C2-pen | -5.20 | -1.16 | 0.46 | 2.73 | — | — | — | — | Download |
| 870 | V1P1C1O2-opp | -4.53 | -1.16 | 0.57 | 3.00 | — | — | — | — | Download |
| 871 | V1P1C1O2-hex | -3.31 | -1.16 | 0.17 | 3.00 | — | — | — | — | Download |
| 872 | V1P1C1O2-pen | -4.67 | -1.11 | 0.54 | 3.00 | — | — | — | — | Download |
| 873 | V1O1C1B2-opp | -4.01 | -1.02 | 0.52 | 2.53 | — | — | — | — | Download |
| 874 | V1O1C1B2-hex | -5.53 | -1.13 | 0.42 | 2.53 | — | — | — | — | Download |
| 875 | V1O1C1B2-pen | -4.13 | -1.04 | 0.54 | 2.53 | — | — | — | — | Download |
| 876 | V1B1O1C2-opp | -5.13 | -1.15 | 0.20 | 2.69 | — | — | — | — | Download |
| 877 | V1B1O1C2-hex | -6.04 | -1.19 | 0.14 | 2.69 | -2.87 | — | -3.43 | -2.45 | Download |
| 878 | V1B1O1C2-pen | -5.09 | -1.16 | 0.15 | 2.69 | — | — | — | — | Download |
| 879 | V1B1C1O2-opp | -5.25 | -1.12 | 0.58 | 2.95 | — | — | — | — | Download |
| 880 | V1B1C1O2-hex | -2.96 | -1.09 | 0.31 | 2.95 | — | — | — | — | Download |
| 881 | V1B1C1O2-pen | -5.22 | -1.09 | 0.63 | 2.95 | — | — | — | — | Download |
| 882 | V1N1C1S2-opp | -5.47 | -1.22 | 0.14 | 2.74 | — | — | — | — | Download |
| 883 | V1N1C1S2-hex | -6.15 | -1.16 | 0.25 | 2.74 | -3.71 | -2.46 | -4.01 | -2.83 | Download |
| 884 | V1N1C1S2-pen | -5.30 | -1.16 | -0.23 | 2.74 | — | — | — | — | Download |
| 885 | V1S1N1C2-opp | -7.13 | -1.23 | 0.30 | 2.73 | -3.18 | -2.35 | -3.73 | -2.69 | Download |
| 886 | V1S1N1C2-hex | -6.85 | -1.25 | 0.50 | 2.73 | -3.01 | — | -3.30 | -2.56 | Download |
| 887 | V1S1N1C2-pen | -7.16 | -1.27 | 0.47 | 2.73 | -3.13 | — | -3.47 | -2.35 | Download |
| 888 | V1S1C1N2-opp | -6.94 | -1.26 | 0.49 | 2.87 | -2.95 | -1.87 | -3.55 | -2.46 | Download |
| 889 | V1S1C1N2-hex | -6.35 | -1.25 | 0.48 | 2.87 | -3.10 | -2.36 | -4.02 | -2.88 | Download |
| 890 | V1S1C1N2-pen | -6.68 | -1.26 | 0.51 | 2.87 | -3.29 | -2.50 | -4.06 | -2.93 | Download |
| 891 | V1N1C1P2-opp | -5.69 | -1.20 | 0.01 | 2.50 | — | — | — | — | Download |
| 892 | V1N1C1P2-hex | -5.90 | -1.14 | 0.47 | 2.50 | — | — | — | — | Download |
| 893 | V1N1C1P2-pen | -5.52 | -1.10 | 0.26 | 2.50 | — | — | — | — | Download |
| 894 | V1P1N1C2-opp | -6.60 | -1.24 | 0.21 | 2.61 | -3.34 | -2.24 | -3.56 | -2.85 | Download |
| 895 | V1P1N1C2-hex | -6.36 | -1.25 | 0.23 | 2.61 | -3.27 | -2.26 | -3.59 | -2.99 | Download |
| 896 | V1P1N1C2-pen | -6.42 | -1.22 | 0.14 | 2.61 | -3.37 | - | -3.35 | -2.63 | Download |
| 897 | V1P1C1N2-opp | -6.97 | -1.27 | 0.46 | 2.76 | -3.58 | -1.77 | -3.13 | -1.93 | Download |
| 898 | V1P1C1N2-hex | -5.81 | -1.20 | 0.45 | 2.76 | — | — | — | — | Download |
| 899 | V1P1C1N2-pen | -6.73 | -1.23 | 0.30 | 2.76 | -3.37 | -2.48 | -3.88 | -2.81 | Download |
| 900 | V1N1C1O2-opp | -5.42 | -1.22 | 0.51 | 3.25 | — | — | — | — | Download |