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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| semi-empirical | AM1 | 915 |
|---|---|---|
| PM6 | 723 | |
| composite | G2 | 814 |
| G3 | 814 | |
| G3B3 | 701 | |
| G3MP2 | 814 | |
| G4 | 716 | |
| CBS-Q | 814 | |
| molecular mechanics | DREIDING | 1016 |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 934 | 632 | 825 | 686 | 814 | 814 | 809 | 792 | 792 | 822 | 819 | 801 | 812 | 817 | 818 | 803 | 815 | 817 | 822 | 821 | 819 | 813 | 821 | 802 | 802 | 814 |
| ROHF | 635 | 828 | 691 | 819 | 819 | 816 | 801 | 801 | 823 | 805 | 811 | 818 | 820 | 807 | 817 | 821 | 822 | 806 | 817 | ||||||||
| density functional | LSDA | 797 | 562 | 718 | 605 | 705 | 705 | 702 | 690 | 690 | 721 | 707 | 716 | 706 | 723 | ||||||||||||
| BLYP | 753 | 521 | 665 | 557 | 652 | 653 | 649 | 633 | 632 | 668 | 667 | 643 | 655 | 663 | 652 | 661 | 668 | 652 | 660 | ||||||||
| B1B95 | 819 | 578 | 744 | 625 | 736 | 729 | 726 | 714 | 714 | 745 | dnf | 731 | 730 | 747 | 744 | 728 | 739 | 744 | 747 | 747 | 732 | 747 | 735 | 745 | |||
| B3LYP | 801 | 557 | 715 | 600 | 702 | 702 | 699 | 683 | 683 | 716 | 716 | 693 | 703 | 710 | 713 | 701 | 709 | 713 | 716 | 715 | 703 | 715 | 699 | 699 | 709 | ||
| B3LYPultrafine | 559 | 702 | 701 | 698 | 683 | 716 | 716 | 693 | 702 | 710 | 700 | 709 | 716 | 699 | 709 | ||||||||||||
| B3PW91 | 815 | 570 | 734 | 618 | 722 | 722 | 720 | 707 | 707 | 738 | 738 | 716 | 724 | 733 | 721 | 732 | 739 | 721 | 732 | ||||||||
| mPW1PW91 | 827 | 581 | 747 | 628 | 735 | 735 | 732 | 719 | 719 | 750 | 750 | 729 | 736 | 745 | 733 | 744 | 751 | 733 | 744 | ||||||||
| M06-2X | 853 | 600 | 760 | 643 | 757 | 753 | 750 | 737 | 737 | 763 | 764 | 746 | 753 | 760 | 750 | 759 | 765 | 749 | 759 | ||||||||
| PBEPBE | 779 | 541 | 696 | 586 | 684 | 684 | 681 | 666 | 666 | 702 | 701 | 679 | 687 | 696 | 687 | 695 | 702 | 686 | 686 | 695 | |||||||
| PBEPBEultrafine | 545 | 685 | 685 | 682 | 667 | 703 | 702 | 679 | 688 | 696 | 687 | 695 | 702 | 686 | 695 | ||||||||||||
| PBE1PBE | 831 | 749 | 749 | 628 | 737 | 738 | 735 | 721 | 721 | 753 | 752 | 731 | 739 | 748 | 736 | 746 | 754 | 736 | 746 | ||||||||
| HSEh1PBE | 828 | 578 | 746 | 625 | 734 | 734 | 732 | 717 | 717 | 750 | 749 | 728 | 735 | 744 | 733 | 743 | 750 | 732 | 743 | ||||||||
| TPSSh | 803 | 561 | 718 | 604 | 707 | 711 | 704 | 695 | 695 | 727 | 726 | 706 | 712 | 720 | 724 | 710 | 721 | 724 | 728 | 710 | 721 | ||||||
| wB97X-D | 833 | 606 | 762 | 652 | 743 | 743 | 741 | 725 | 725 | 755 | 756 | 737 | 748 | 751 | 754 | 744 | 750 | 754 | 757 | 744 | 750 | ||||||
| B97D3 | 764 | 528 | 692 | 569 | 675 | 675 | 672 | 655 | 655 | 692 | 693 | 668 | 680 | 687 | 691 | 678 | 687 | 691 | 694 | 677 | 687 | ||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 740 | 459 | 713 | 499 | 698 | 698 | 695 | 679 | 679 | 717 | 723 | 689 | 693 | 712 | 723 | 683 | 711 | 723 | 720 | 718 | 696 | 719 | 677 | 682 | 711 | |
| MP2=FULL | 458 | 712 | 498 | 699 | 699 | 695 | 679 | 679 | 725 | 725 | 690 | 693 | 719 | 727 | 683 | 721 | 727 | 708 | 727 | 730 | 698 | 722 | 678 | 681 | 722 | ||
| ROMP2 | 739 | 699 | 699 | 469 | 679 | 679 | 675 | 655 | 655 | 699 | 700 | 670 | 679 | 692 | 659 | 700 | 657 | 687 | |||||||||
| MP3 | 728 | 728 | 743 | 717 | 721 | 736 | 741 | 708 | 733 | ||||||||||||||||||
| MP3=FULL | 539 | 743 | 580 | 729 | 729 | 725 | 709 | 709 | 746 | 745 | 718 | 722 | 741 | 709 | 742 | 748 | 708 | 744 | |||||||||
| MP4 | 495 | 693 | 664 | 664 | 706 | 675 | 684 | 698 | 673 | 696 | 703 | 672 | 696 | ||||||||||||||
| MP4=FULL | 494 | 693 | 663 | 707 | 684 | 704 | 672 | 706 | 710 | 671 | 707 | ||||||||||||||||
| B2PLYP | 512 | 709 | 555 | 696 | 696 | 692 | 675 | 675 | 713 | 713 | 686 | 695 | 706 | 689 | 704 | 713 | 688 | 704 | |||||||||
| B2PLYP=FULL | 510 | 710 | 555 | 696 | 696 | 692 | 675 | 675 | 714 | 714 | 686 | 695 | 708 | 689 | 707 | 715 | 688 | 708 | |||||||||
| B2PLYP=FULLultrafine | 512 | 710 | 555 | 696 | 696 | 692 | 675 | 675 | 714 | 714 | 686 | 695 | 708 | 689 | 707 | 715 | 688 | 708 | |||||||||
| Configuration interaction | CID | 553 | 769 | 595 | 756 | 737 | 776 | 751 | 769 | 775 | 741 | 768 | |||||||||||||||
| CISD | 546 | 764 | 588 | 750 | 730 | 772 | 746 | 765 | 771 | 737 | 764 | ||||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 523 | 739 | 563 | 725 | 725 | 720 | 701 | 701 | 742 | 744 | 713 | 721 | 737 | 710 | 735 | 743 | 709 | 735 | ||||||||
| QCISD(T) | 704 | 677 | 718 | 689 | 696 | 710 | 684 | 708 | 716 | 683 | 708 | ||||||||||||||||
| QCISD(T)=FULL | 705 | 699 | 721 | 696 | 717 | 726 | 684 | 718 | 725 | 724 | 682 | 720 | |||||||||||||||
| QCISD(TQ) | 702 | 697 | 716 | 694 | 709 | 721 | 681 | 706 | 721 | 680 | 706 | ||||||||||||||||
| QCISD(TQ)=FULL | 702 | 697 | 720 | 695 | 716 | 725 | 681 | 717 | dnf | 680 | |||||||||||||||||
| Coupled Cluster | CCD | 533 | 750 | 575 | 736 | 736 | 732 | 715 | 715 | 751 | 755 | 725 | 730 | 747 | 720 | 745 | 753 | 751 | 719 | 745 | |||||||
| CCSD | 728 | 728 | 724 | 705 | 705 | 745 | 747 | 717 | 724 | 740 | 752 | 713 | 738 | 746 | 712 | 738 | |||||||||||
| CCSD=FULL | 729 | 752 | 750 | 718 | 725 | 747 | 756 | 713 | 748 | 756 | 754 | 711 | 749 | ||||||||||||||
| CCSD(T) | 706 | 706 | 701 | 680 | 680 | 720 | 720 | 691 | 698 | 712 | 724 | 686 | 709 | 724 | 718 | dnf | 701 | 718 | 685 | 710 | |||||||
| CCSD(T)=FULL | 706 | 722 | 692 | 698 | 719 | 728 | 686 | 720 | 727 | 726 | 727 | 703 | 721 | 684 | 721 | ||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 701 | 812 | 699 | 807 | 664 | 647 | 820 | ||
| ROHF | 821 | |||||||||
| density functional | BLYP | 666 | ||||||||
| B1B95 | 625 | 723 | 751 | |||||||
| B3LYP | 607 | 699 | 606 | 697 | 569 | 562 | 715 | |||
| B3LYPultrafine | 715 | |||||||||
| B3PW91 | 738 | |||||||||
| mPW1PW91 | 750 | |||||||||
| M06-2X | 764 | |||||||||
| PBEPBE | 702 | |||||||||
| PBEPBEultrafine | 702 | |||||||||
| PBE1PBE | 752 | |||||||||
| HSEh1PBE | 749 | |||||||||
| TPSSh | 727 | |||||||||
| wB97X-D | 655 | 747 | 654 | 744 | 610 | 614 | 756 | |||
| B97D3 | 692 | |||||||||
| Moller Plesset perturbation | MP2 | 518 | 702 | 515 | 697 | 474 | 468 | 720 | ||
| MP2=FULL | 722 | |||||||||
| ROMP2 | 700 | |||||||||
| MP3 | 741 | |||||||||
| MP3=FULL | 743 | |||||||||
| MP4 | dnf | |||||||||
| MP4=FULL | 705 | |||||||||
| B2PLYP | 712 | |||||||||
| B2PLYP=FULL | 713 | |||||||||
| B2PLYP=FULLultrafine | 713 | |||||||||
| Configuration interaction | CID | 775 | ||||||||
| CISD | 771 | |||||||||
| Quadratic configuration interaction | QCISD | 743 | ||||||||
| QCISD(T) | 716 | |||||||||
| QCISD(T)=FULL | 718 | |||||||||
| QCISD(TQ) | 716 | |||||||||
| QCISD(TQ)=FULL | 718 | |||||||||
| Coupled Cluster | CCD | 753 | ||||||||
| CCSD | 746 | |||||||||
| CCSD=FULL | 749 | |||||||||
| CCSD(T) | 718 | |||||||||
| CCSD(T)=FULL | 720 |
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