| 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 |
| 701 | Mn1N2O2-hex | -3.48 | -1.13 | -0.78 | 5.71 | — | — | — | — | Download |
| 702 | Mn1N2O2-pen | -2.72 | -1.18 | -0.92 | 5.71 | — | — | — | — | Download |
| 703 | Mn1N3O1 | -4.90 | -1.24 | -1.21 | 5.51 | -1.79 | — | -1.73 | -2.31 | Download |
| 704 | Mn1N1B3 | -3.98 | -1.01 | -0.53 | 4.81 | -2.44 | -1.53 | -2.24 | -2.70 | Download |
| 705 | Mn1N2B2-opp | -4.12 | -0.77 | -0.26 | 4.31 | -2.02 | -1.33 | -1.83 | -2.09 | Download |
| 706 | Mn1N2B2-hex | -5.89 | -1.05 | -0.74 | 4.31 | -2.08 | -1.66 | -2.37 | -2.59 | Download |
| 707 | Mn1N2B2-pen | -3.92 | -0.80 | -0.37 | 4.31 | -1.42 | -1.76 | -2.73 | -3.10 | Download |
| 708 | Mn1N3B1 | -4.99 | -0.75 | -0.47 | 3.81 | -1.87 | -1.48 | -1.96 | -2.65 | Download |
| 709 | Mn1S4 | -2.33 | -0.74 | -0.78 | 4.39 | — | — | — | — | Download |
| 710 | Mn1S3C1 | -3.80 | -0.83 | -0.75 | 4.37 | — | — | — | — | Download |
| 711 | Mn1S2C2-opp | -4.00 | -1.05 | -1.00 | 4.36 | -2.16 | -1.55 | -2.27 | -3.21 | Download |
| 712 | Mn1S2C2-hex | -5.10 | -0.97 | -0.81 | 4.36 | -2.09 | -1.40 | -2.36 | -2.63 | Download |
| 713 | Mn1S2C2-pen | -3.96 | -0.96 | -0.52 | 4.36 | -1.84 | -1.51 | -2.16 | -2.31 | Download |
| 714 | Mn1S1C3 | -5.79 | -1.07 | -0.61 | 4.34 | -1.55 | - | -2.02 | -2.03 | Download |
| 715 | Mn1P4 | -4.54 | -0.39 | -0.48 | 3.61 | -1.41 | -1.60 | -2.23 | -3.20 | Download |
| 716 | Mn1P3C1 | -4.37 | -0.64 | -0.60 | 3.79 | -1.65 | -1.57 | -2.10 | -2.37 | Download |
| 717 | Mn1P2C2-opp | -3.72 | -0.87 | -0.40 | 3.97 | — | — | — | — | Download |
| 718 | Mn1P2C2-hex | -4.66 | -0.89 | -0.64 | 3.97 | -2.25 | -1.75 | -2.69 | -2.76 | Download |
| 719 | Mn1P2C2-pen | -4.32 | -0.71 | -0.65 | 3.97 | -1.75 | -1.37 | -2.10 | -2.60 | Download |
| 720 | Mn1P1C3 | -4.84 | -1.03 | -0.54 | 4.15 | -2.41 | -1.82 | -2.75 | -2.49 | Download |
| 721 | Mn1O4 | -0.40 | -0.78 | -1.85 | 6.11 | — | — | — | — | Download |
| 722 | Mn1O3C1 | -2.54 | -1.11 | -1.12 | 5.66 | — | — | — | — | Download |
| 723 | Mn1O2C2-opp | -4.99 | -1.21 | -0.99 | 5.22 | -2.12 | -1.56 | -2.20 | -2.40 | Download |
| 724 | Mn1O2C2-hex | -3.97 | -1.11 | -0.84 | 5.22 | -2.17 | -1.46 | -2.06 | -2.55 | Download |
| 725 | Mn1O2C2-pen | -5.26 | -1.13 | -0.94 | 5.22 | -2.02 | -1.25 | -1.99 | -2.11 | Download |
| 726 | Mn1O1C3 | -6.02 | -1.13 | -0.66 | 4.77 | -1.92 | -1.47 | -2.12 | -2.38 | Download |
| 727 | Mn1B4 | -3.57 | -0.69 | -0.52 | 3.31 | — | — | — | — | Download |
| 728 | Mn1B3C1 | -3.63 | -0.72 | -0.25 | 3.56 | — | — | — | — | Download |
| 729 | Mn1B2C2-opp | -3.29 | -0.68 | -0.03 | 3.82 | — | — | — | — | Download |
| 730 | Mn1B2C2-hex | -5.25 | -0.96 | -0.72 | 3.82 | -2.11 | -1.40 | -2.24 | -2.20 | Download |
| 731 | Mn1B2C2-pen | -3.19 | -0.71 | 0.05 | 3.82 | — | — | — | — | Download |
| 732 | Mn1B1C3 | -4.61 | -0.89 | -0.23 | 4.07 | -2.11 | -1.33 | -2.40 | -2.21 | Download |
| 733 | Cr1O1C1S2-opp | -2.97 | -1.05 | -0.16 | 4.75 | — | — | — | — | Download |
| 734 | Cr1O1C1S2-hex | -3.51 | -1.05 | -0.03 | 4.75 | — | — | — | — | Download |
| 735 | Cr1O1C1S2-pen | -3.48 | -1.07 | 0.00 | 4.75 | — | — | — | — | Download |
| 736 | Cr1S1O1C2-opp | -4.39 | -1.12 | 0.36 | 4.73 | -2.22 | -1.72 | -3.08 | -2.66 | Download |
| 737 | Cr1S1O1C2-hex | -4.55 | -1.09 | 0.42 | 4.73 | -2.31 | -1.59 | -2.62 | -2.31 | Download |
| 738 | Cr1S1O1C2-pen | -4.94 | -1.08 | 0.57 | 4.73 | -2.06 | — | -2.57 | -2.37 | Download |
| 739 | Cr1S1C1O2-opp | -3.52 | -1.12 | -0.10 | 5.18 | — | — | — | — | Download |
| 740 | Cr1S1C1O2-hex | -2.88 | -1.10 | -0.15 | 5.18 | — | — | — | — | Download |
| 741 | Cr1S1C1O2-pen | -3.74 | -1.09 | -0.01 | 5.18 | — | — | — | — | Download |
| 742 | Cr1O1C1P2-opp | -2.91 | -1.00 | 0.09 | 4.36 | — | — | — | — | Download |
| 743 | Cr1O1C1P2-hex | -3.37 | -0.97 | 0.21 | 4.36 | — | — | — | — | Download |
| 744 | Cr1O1C1P2-pen | -3.01 | -0.94 | -0.18 | 4.36 | — | — | — | — | Download |
| 745 | Cr1P1O1C2-opp | -3.71 | -1.11 | 0.20 | 4.54 | — | — | — | — | Download |
| 746 | Cr1P1O1C2-hex | -4.45 | -1.05 | 0.55 | 4.54 | -2.78 | -2.02 | -3.03 | -2.64 | Download |
| 747 | Cr1P1O1C2-pen | -3.58 | -1.05 | 0.36 | 4.54 | — | — | — | — | Download |
| 748 | Cr1P1C1O2-opp | -3.47 | -1.11 | 0.20 | 4.98 | — | — | — | — | Download |
| 749 | Cr1P1C1O2-hex | -1.83 | -1.05 | 0.55 | 4.98 | — | — | — | — | Download |
| 750 | Cr1P1C1O2-pen | -3.67 | -1.05 | 0.36 | 4.98 | — | — | — | — | Download |
| 751 | Cr1O1C1B2-opp | -2.50 | -0.81 | 0.39 | 4.21 | — | — | — | — | Download |
| 752 | Cr1O1C1B2-hex | -4.07 | -0.98 | 0.27 | 4.21 | -2.95 | -2.00 | -3.14 | -2.89 | Download |
| 753 | Cr1O1C1B2-pen | -2.60 | -0.83 | 0.55 | 4.21 | — | — | — | — | Download |
| 754 | Cr1B1O1C2-opp | -3.59 | -0.97 | 0.41 | 4.46 | — | — | — | — | Download |
| 755 | Cr1B1O1C2-hex | -4.52 | -1.00 | 0.25 | 4.46 | -2.48 | -1.91 | -3.04 | -2.45 | Download |
| 756 | Cr1B1O1C2-pen | -3.67 | -0.99 | 0.55 | 4.46 | — | — | — | — | Download |
| 757 | Cr1B1C1O2-opp | -4.13 | -0.99 | 0.18 | 4.91 | -3.05 | — | -3.12 | -2.59 | Download |
| 758 | Cr1B1C1O2-hex | -1.65 | -0.86 | 0.75 | 4.91 | — | — | — | — | Download |
| 759 | Cr1B1C1O2-pen | -3.75 | -0.99 | 0.27 | 4.91 | — | — | — | — | Download |
| 760 | Cr1N1C1S2-opp | -3.82 | -1.12 | 0.01 | 4.55 | — | — | — | — | Download |
| 761 | Cr1N1C1S2-hex | -5.02 | -1.06 | 0.32 | 4.55 | -2.50 | -1.76 | -2.91 | -2.61 | Download |
| 762 | Cr1N1C1S2-pen | -3.76 | -1.04 | -0.04 | 4.55 | — | — | — | — | Download |
| 763 | Cr1S1N1C2-opp | -5.74 | -1.16 | 0.03 | 4.53 | -2.12 | -1.74 | -3.00 | -2.49 | Download |
| 764 | Cr1S1N1C2-hex | -5.44 | -1.11 | 0.57 | 4.53 | -2.05 | -1.53 | -2.68 | -2.29 | Download |
| 765 | Cr1S1N1C2-pen | -5.81 | -1.14 | 0.34 | 4.53 | -2.05 | — | — | -2.08 | Download |
| 766 | Cr1S1C1N2-opp | -5.67 | -1.16 | 0.19 | 4.78 | -1.84 | — | -2.37 | -2.18 | Download |
| 767 | Cr1S1C1N2-hex | -5.19 | -1.15 | 0.55 | 4.78 | -2.00 | -1.50 | -2.73 | -2.51 | Download |
| 768 | Cr1S1C1N2-pen | -5.57 | -1.16 | 0.37 | 4.78 | -2.05 | -1.49 | -2.80 | -2.53 | Download |
| 769 | Cr1N1C1P2-opp | -4.10 | -1.02 | 0.00 | 4.16 | -2.18 | -1.77 | -2.74 | -2.66 | Download |
| 770 | Cr1N1C1P2-hex | -4.74 | -1.01 | 0.23 | 4.16 | -2.21 | -1.81 | -3.00 | -2.68 | Download |
| 771 | Cr1N1C1P2-pen | -3.89 | -0.94 | -0.32 | 4.16 | — | — | — | — | Download |
| 772 | Cr1P1N1C2-opp | -5.03 | -1.08 | -0.15 | 4.34 | -2.01 | -1.88 | -3.05 | -2.70 | Download |
| 773 | Cr1P1N1C2-hex | -4.77 | -1.07 | 0.46 | 4.34 | -2.58 | -1.90 | -3.15 | -2.83 | Download |
| 774 | Cr1P1N1C2-pen | -4.72 | -1.09 | -0.20 | 4.34 | -3.16 | -2.24 | -3.04 | -2.63 | Download |
| 775 | Cr1P1C1N2-opp | -5.76 | -1.11 | 0.46 | 4.58 | -2.23 | -0.04 | - | -1.70 | Download |
| 776 | Cr1P1C1N2-hex | -4.03 | -1.12 | 0.29 | 4.58 | -2.96 | -2.24 | -3.72 | -2.94 | Download |
| 777 | Cr1P1C1N2-pen | -5.53 | -1.15 | 0.37 | 4.58 | -2.12 | -1.58 | -2.77 | -2.48 | Download |
| 778 | Cr1N1C1O2-opp | -4.28 | -1.21 | 0.12 | 4.41 | -2.31 | — | -2.53 | -2.57 | Download |
| 779 | Cr1N1C1O2-hex | -4.53 | -1.15 | 0.39 | 4.41 | -2.50 | — | -2.72 | -2.65 | Download |
| 780 | Cr1N1C1O2-pen | -4.24 | -1.17 | 0.01 | 4.41 | -2.41 | -1.63 | -2.43 | -2.55 | Download |
| 781 | Cr1O1N1C2-opp | -6.23 | -1.20 | 0.01 | 4.96 | -2.88 | -2.00 | -3.22 | -2.49 | Download |
| 782 | Cr1O1N1C2-hex | -4.87 | -1.14 | 0.59 | 4.96 | -2.56 | -2.12 | -3.21 | -2.69 | Download |
| 783 | Cr1O1N1C2-pen | -6.29 | -1.20 | 0.43 | 4.96 | -2.42 | -1.97 | -3.22 | -2.64 | Download |
| 784 | Cr1O1C1N2-opp | -5.66 | -1.19 | 0.56 | 5.21 | -2.32 | -1.72 | -2.69 | -2.68 | Download |
| 785 | Cr1O1C1N2-hex | -5.99 | -1.21 | 0.60 | 5.21 | -2.07 | -1.69 | -2.64 | -2.66 | Download |
| 786 | Cr1O1C1N2-pen | -5.54 | -1.18 | 0.48 | 5.21 | -2.41 | — | -2.79 | -2.73 | Download |
| 787 | Cr1N1C1B2-opp | -3.04 | -0.87 | 0.39 | 4.01 | — | — | — | — | Download |
| 788 | Cr1N1C1B2-hex | -6.47 | -1.08 | -0.04 | 4.01 | -2.58 | -1.74 | -2.93 | -2.37 | Download |
| 789 | Cr1N1C1B2-pen | -3.16 | -0.91 | 0.41 | 4.01 | — | — | — | — | Download |
| 790 | Cr1B1N1C2-opp | -4.98 | -1.05 | 0.27 | 4.26 | -2.70 | — | -3.21 | -2.51 | Download |
| 791 | Cr1B1N1C2-hex | -4.60 | -1.03 | 0.48 | 4.26 | -2.10 | -1.68 | -2.90 | -2.29 | Download |
| 792 | Cr1B1N1C2-pen | -4.98 | -1.06 | 0.28 | 4.26 | -2.78 | — | -3.18 | -2.63 | Download |
| 793 | Cr1B1C1N2-opp | -5.27 | -1.06 | 0.73 | 4.51 | -2.76 | — | -3.08 | -2.30 | Download |
| 794 | Cr1B1C1N2-hex | -4.62 | -1.08 | 0.48 | 4.51 | -2.71 | — | -3.42 | -2.54 | Download |
| 795 | Cr1B1C1N2-pen | -5.08 | -1.07 | 0.27 | 4.51 | -2.15 | -2.04 | -3.38 | -2.51 | Download |
| 796 | Cr1O3S1 | -0.90 | -0.86 | 0.55 | 5.62 | — | — | — | — | Download |
| 797 | Cr1O2S2-opp | -1.01 | -0.89 | 0.64 | 5.19 | — | — | — | — | Download |
| 798 | Cr1O2S2-hex | -0.62 | -0.94 | -0.04 | 5.19 | — | — | — | — | Download |
| 799 | Cr1O2S2-pen | -1.03 | -0.95 | -0.02 | 5.19 | — | — | — | — | Download |
| 800 | Cr1O1S3 | -0.89 | -0.88 | 0.00 | 4.76 | — | — | — | — | Download |