| 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 |
| 601 | Fe1O2C2-opp | -5.52 | -1.03 | -1.07 | 6.09 | -1.31 | -1.13 | -1.86 | -2.73 | Download |
| 602 | Fe1O2C2-hex | -4.46 | -0.90 | -1.00 | 6.09 | — | — | — | — | Download |
| 603 | Fe1O2C2-pen | -5.89 | -0.92 | -0.90 | 6.09 | -1.42 | -0.98 | -1.73 | -2.49 | Download |
| 604 | Fe1O1C3 | -6.49 | -0.99 | -1.22 | 5.56 | -2.03 | -1.55 | -1.96 | -2.65 | Download |
| 605 | Fe1B4 | -4.60 | -0.27 | -0.41 | 3.80 | — | — | — | — | Download |
| 606 | Fe1B3C1 | -4.67 | -0.46 | -0.61 | 4.10 | — | — | — | — | Download |
| 607 | Fe1B2C2-opp | -4.53 | -0.50 | -0.59 | 4.41 | — | — | — | — | Download |
| 608 | Fe1B2C2-hex | -6.01 | -0.66 | -0.70 | 4.41 | -1.89 | -1.20 | -1.82 | -2.52 | Download |
| 609 | Fe1B2C2-pen | -4.35 | -0.51 | -0.53 | 4.41 | — | — | — | — | Download |
| 610 | Fe1B1C3 | -5.44 | -0.72 | -0.76 | 4.72 | -1.89 | -1.19 | -1.88 | -2.38 | Download |
| 611 | Mn1O1C1S2-opp | -2.71 | -0.95 | -0.93 | 4.80 | — | — | — | — | Download |
| 612 | Mn1O1C1S2-hex | -3.37 | -0.92 | -0.72 | 4.80 | — | — | — | — | Download |
| 613 | Mn1O1C1S2-pen | -3.35 | -0.92 | -0.75 | 4.80 | — | — | — | — | Download |
| 614 | Mn1S1O1C2-opp | -4.49 | -1.09 | -0.88 | 4.79 | -2.03 | -1.36 | -2.24 | -2.32 | Download |
| 615 | Mn1S1O1C2-hex | -4.72 | -1.08 | -1.00 | 4.79 | -1.84 | — | -1.91 | -2.29 | Download |
| 616 | Mn1S1O1C2-pen | -4.92 | -1.07 | -0.98 | 4.79 | -1.84 | — | -1.66 | -2.30 | Download |
| 617 | Mn1S1C1O2-opp | -3.01 | -1.08 | -1.02 | 5.23 | — | — | — | — | Download |
| 618 | Mn1S1C1O2-hex | -2.61 | -0.98 | -0.76 | 5.23 | — | — | — | — | Download |
| 619 | Mn1S1C1O2-pen | -3.35 | -1.01 | -0.82 | 5.23 | — | — | — | — | Download |
| 620 | Mn1O1C1P2-opp | -3.21 | -0.91 | -0.79 | 4.41 | — | — | — | — | Download |
| 621 | Mn1O1C1P2-hex | -3.50 | -0.91 | -0.77 | 4.41 | — | — | — | — | Download |
| 622 | Mn1O1C1P2-pen | -1.48 | -0.84 | -0.64 | 4.41 | — | — | — | — | Download |
| 623 | Mn1P1O1C2-opp | -3.88 | -1.07 | -0.87 | 4.59 | -2.21 | -1.31 | -2.43 | -2.71 | Download |
| 624 | Mn1P1O1C2-hex | -4.78 | -1.02 | -0.71 | 4.59 | -2.45 | -1.45 | -2.38 | -2.58 | Download |
| 625 | Mn1P1O1C2-pen | -3.61 | -0.88 | -0.64 | 4.59 | — | — | — | — | Download |
| 626 | Mn1P1C1O2-opp | -1.94 | -0.90 | -0.39 | 5.04 | — | — | — | — | Download |
| 627 | Mn1P1C1O2-hex | -2.09 | -1.02 | -1.13 | 5.04 | — | — | — | — | Download |
| 628 | Mn1P1C1O2-pen | -3.63 | -1.05 | -1.12 | 5.04 | — | — | — | — | Download |
| 629 | Mn1O1C1B2-opp | -3.23 | -0.67 | -0.24 | 4.26 | — | — | — | — | Download |
| 630 | Mn1O1C1B2-hex | -4.07 | -0.89 | -0.84 | 4.26 | -2.61 | -1.79 | -2.58 | -2.71 | Download |
| 631 | Mn1O1C1B2-pen | -3.23 | -0.67 | -0.22 | 4.26 | — | — | — | — | Download |
| 632 | Mn1B1O1C2-opp | -4.14 | -0.89 | -0.11 | 4.52 | -1.77 | -1.63 | -2.50 | -2.73 | Download |
| 633 | Mn1B1O1C2-hex | -5.00 | -0.89 | -0.60 | 4.52 | -2.10 | -1.40 | -2.23 | -2.45 | Download |
| 634 | Mn1B1O1C2-pen | -4.02 | -0.87 | -0.55 | 4.52 | -2.37 | -1.70 | -2.50 | -2.82 | Download |
| 635 | Mn1B1C1O2-opp | -4.00 | -0.85 | -0.61 | 4.96 | -2.51 | - | -2.70 | -2.82 | Download |
| 636 | Mn1B1C1O2-hex | -2.32 | -0.84 | -0.59 | 4.96 | — | — | — | — | Download |
| 637 | Mn1B1C1O2-pen | -4.37 | -0.92 | -0.87 | 4.96 | -1.89 | -1.29 | -1.96 | -2.42 | Download |
| 638 | Mn1N1C1S2-opp | -3.69 | -1.07 | -1.27 | 4.60 | — | — | — | — | Download |
| 639 | Mn1N1C1S2-hex | -3.90 | -0.92 | -0.30 | 4.60 | -3.07 | - | -3.41 | -3.73 | Download |
| 640 | Mn1N1C1S2-pen | -3.72 | -0.90 | -0.60 | 4.60 | — | — | — | — | Download |
| 641 | Mn1S1N1C2-opp | -5.82 | -1.17 | -1.03 | 4.59 | -1.86 | -1.32 | -2.32 | -2.36 | Download |
| 642 | Mn1S1N1C2-hex | -5.70 | -1.12 | -0.92 | 4.59 | -1.61 | -0.67 | -1.48 | -2.14 | Download |
| 643 | Mn1S1N1C2-pen | -6.05 | -1.16 | -0.98 | 4.59 | -1.44 | -0.93 | -1.86 | -1.96 | Download |
| 644 | Mn1S1C1N2-opp | -5.65 | -1.16 | -0.90 | 4.83 | -1.63 | — | -1.18 | -2.04 | Download |
| 645 | Mn1S1C1N2-hex | -5.26 | -1.15 | -0.76 | 4.83 | -1.73 | -1.10 | -1.75 | -2.10 | Download |
| 646 | Mn1S1C1N2-pen | -5.71 | -1.14 | -0.86 | 4.83 | -1.63 | -0.96 | -1.78 | -2.28 | Download |
| 647 | Mn1N1C1P2-opp | -3.76 | -0.90 | -0.65 | 4.21 | — | — | — | — | Download |
| 648 | Mn1N1C1P2-hex | -4.89 | -0.87 | -0.63 | 4.21 | -1.99 | -1.54 | -2.49 | -2.30 | Download |
| 649 | Mn1N1C1P2-pen | -4.05 | -0.78 | -0.57 | 4.21 | -1.68 | -1.63 | -2.31 | -2.57 | Download |
| 650 | Mn1P1N1C2-opp | -5.09 | -1.07 | -0.72 | 4.39 | -1.95 | -1.66 | -2.39 | -2.55 | Download |
| 651 | Mn1P1N1C2-hex | -5.68 | -1.03 | -0.52 | 4.39 | -1.37 | — | -2.02 | -1.89 | Download |
| 652 | Mn1P1N1C2-pen | -4.91 | -1.05 | -0.69 | 4.39 | -2.60 | -1.95 | -2.71 | -2.37 | Download |
| 653 | Mn1P1C1N2-opp | -5.62 | -1.10 | -1.05 | 4.64 | -1.48 | — | -2.24 | -1.94 | Download |
| 654 | Mn1P1C1N2-hex | -4.67 | -1.11 | -0.75 | 4.64 | -1.81 | -1.21 | -1.91 | -2.66 | Download |
| 655 | Mn1P1C1N2-pen | -5.65 | -1.13 | -0.92 | 4.64 | -1.66 | — | -2.18 | -2.23 | Download |
| 656 | Mn1N1C1O2-opp | -3.95 | -1.23 | -1.45 | 5.46 | -2.29 | — | -2.01 | -2.50 | Download |
| 657 | Mn1N1C1O2-hex | -4.48 | -1.20 | -1.20 | 5.46 | -1.98 | -1.32 | -1.84 | -2.30 | Download |
| 658 | Mn1N1C1O2-pen | -3.97 | -1.17 | -1.24 | 5.46 | -2.34 | — | -2.09 | -2.37 | Download |
| 659 | Mn1O1N1C2-opp | -6.31 | -1.23 | -1.16 | 5.02 | -2.07 | -1.39 | -2.22 | -2.56 | Download |
| 660 | Mn1O1N1C2-hex | -5.24 | -1.15 | -0.88 | 5.02 | -2.08 | -1.36 | -2.01 | -2.56 | Download |
| 661 | Mn1O1N1C2-pen | -6.69 | -1.22 | -1.13 | 5.02 | -1.78 | -1.16 | -1.79 | -2.31 | Download |
| 662 | Mn1O1C1N2-opp | -5.78 | -1.19 | -0.84 | 5.26 | -1.82 | -1.01 | -1.61 | -2.18 | Download |
| 663 | Mn1O1C1N2-hex | -5.96 | -1.23 | -0.87 | 5.26 | -1.72 | — | -1.63 | -2.06 | Download |
| 664 | Mn1O1C1N2-pen | -5.65 | -1.23 | -0.91 | 5.26 | -1.73 | -1.09 | -1.69 | -2.27 | Download |
| 665 | Mn1N1C1B2-opp | -3.67 | -0.71 | 0.10 | 4.06 | — | — | — | — | Download |
| 666 | Mn1N1C1B2-hex | -6.44 | -1.03 | -0.97 | 4.06 | -2.38 | -1.52 | -2.37 | -2.51 | Download |
| 667 | Mn1N1C1B2-pen | -3.69 | -0.74 | -0.11 | 4.06 | — | — | — | — | Download |
| 668 | Mn1B1N1C2-opp | -5.17 | -0.97 | -0.42 | 4.32 | -2.23 | -1.59 | -2.65 | -2.20 | Download |
| 669 | Mn1B1N1C2-hex | -5.07 | -0.94 | -0.37 | 4.32 | -1.99 | -1.37 | -2.20 | -2.03 | Download |
| 670 | Mn1B1N1C2-pen | -5.48 | -0.96 | -0.45 | 4.32 | -1.97 | -1.36 | -2.27 | -2.13 | Download |
| 671 | Mn1B1C1N2-opp | -5.50 | -0.98 | -0.63 | 4.56 | -2.24 | -1.39 | -2.11 | -2.62 | Download |
| 672 | Mn1B1C1N2-hex | -5.07 | -0.96 | -0.07 | 4.56 | -1.92 | -1.55 | -2.27 | -2.74 | Download |
| 673 | Mn1B1C1N2-pen | -5.43 | -0.98 | -0.19 | 4.56 | -2.61 | -1.54 | -2.29 | -2.83 | Download |
| 674 | Mn1O3S1 | -0.09 | -0.99 | -0.93 | 5.68 | — | — | — | — | Download |
| 675 | Mn1O2S2-opp | -0.92 | -0.97 | -1.41 | 5.25 | — | — | — | — | Download |
| 676 | Mn1O2S2-hex | -0.39 | -0.86 | -0.91 | 5.25 | — | — | — | — | Download |
| 677 | Mn1O2S2-pen | -0.13 | -0.80 | -0.43 | 5.25 | — | — | — | — | Download |
| 678 | Mn1O1S3 | -0.52 | -0.76 | -0.65 | 4.82 | — | — | — | — | Download |
| 679 | Mn1O3P1 | -0.95 | -1.10 | -1.25 | 5.48 | — | — | — | — | Download |
| 680 | Mn1O2P2-opp | -0.51 | -0.80 | -0.45 | 4.86 | — | — | — | — | Download |
| 681 | Mn1O2P2-hex | -1.85 | -0.76 | -0.32 | 4.86 | — | — | — | — | Download |
| 682 | Mn1O2P2-pen | -1.60 | -0.70 | -0.37 | 4.86 | — | — | — | — | Download |
| 683 | Mn1O1P3 | -2.95 | -0.61 | -0.43 | 4.23 | — | — | — | — | Download |
| 684 | Mn1O3B1 | -2.14 | -0.77 | -0.97 | 5.41 | — | — | — | — | Download |
| 685 | Mn1O2B2-opp | -3.45 | -0.71 | -0.92 | 4.71 | — | — | — | — | Download |
| 686 | Mn1O2B2-hex | -1.90 | -0.82 | -0.81 | 4.71 | — | — | — | — | Download |
| 687 | Mn1O2B2-pen | -3.73 | -0.68 | -0.27 | 4.71 | — | — | — | — | Download |
| 688 | Mn1O1B3 | -3.13 | -0.69 | -0.51 | 4.01 | — | — | — | — | Download |
| 689 | Mn1N1S3 | -2.01 | -1.17 | -1.03 | 4.62 | — | — | — | — | Download |
| 690 | Mn1N2S2-opp | -2.25 | -0.92 | -0.30 | 4.85 | — | — | — | — | Download |
| 691 | Mn1N2S2-hex | -4.14 | -1.01 | -0.67 | 4.85 | -1.91 | -1.33 | -1.89 | -2.53 | Download |
| 692 | Mn1N2S2-pen | -3.86 | -0.98 | -0.67 | 4.85 | -1.53 | -1.21 | -1.66 | -2.72 | Download |
| 693 | Mn1N3S1 | -4.76 | -0.81 | -0.61 | 5.08 | -1.65 | -0.96 | -1.57 | -2.31 | Download |
| 694 | Mn1N1P3 | -4.04 | -0.63 | -0.48 | 4.03 | -1.74 | -1.47 | -1.98 | -2.59 | Download |
| 695 | Mn1N2P2-opp | -4.08 | -0.98 | -0.92 | 4.46 | -1.57 | -1.14 | -1.50 | -2.06 | Download |
| 696 | Mn1N2P2-hex | -3.59 | -0.95 | -0.81 | 4.46 | — | — | — | — | Download |
| 697 | Mn1N2P2-pen | -4.24 | -0.92 | -0.64 | 4.46 | -1.64 | -1.48 | -2.06 | -2.78 | Download |
| 698 | Mn1N3P1 | -4.91 | -1.17 | -0.92 | 4.88 | -1.43 | -1.25 | -1.53 | -2.16 | Download |
| 699 | Mn1N1O3 | -1.26 | -1.12 | -0.96 | 5.91 | — | — | — | — | Download |
| 700 | Mn1N2O2-opp | -2.80 | -1.18 | -0.83 | 5.71 | — | — | — | — | Download |