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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 | 528 |
|---|---|---|
| PM3 | 338 | |
| PM6 | 514 | |
| composite | G3 | 867 |
| G3B3 | 734 | |
| G4 | 740 | |
| CBS-Q | 867 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1136 | 793 | 880 | 781 | 867 | 867 | 861 | 864 | 864 | 864 | 863 | 861 | 858 | 859 | 862 | 852 | 858 | 862 | 858 |
| ROHF | 814 | 890 | 807 | 879 | 879 | 873 | 877 | 877 | 877 | 874 | 873 | 873 | 876 | 868 | 872 | 876 | ||||
| density functional | LSDA | 949 | 753 | 753 | 698 | 743 | 743 | 742 | 750 | 750 | 749 | 757 | 750 | 744 | 753 | 744 | 753 | |||
| BLYP | 899 | 653 | 706 | 648 | 692 | 692 | 691 | 698 | 698 | 699 | 707 | 700 | 695 | 704 | 695 | 704 | ||||
| B1B95 | 965 | 770 | 693 | 757 | 757 | 754 | 759 | 759 | 759 | 763 | 760 | 756 | 760 | 754 | 759 | |||||
| B3LYP | 948 | 686 | 747 | 680 | 734 | 734 | 732 | 739 | 739 | 740 | 747 | 740 | 736 | 743 | 746 | 735 | 743 | 746 | ||
| B3LYPultrafine | 687 | 734 | 734 | 732 | 739 | 740 | 747 | 739 | 736 | 743 | 735 | 743 | ||||||||
| B3PW91 | 969 | 701 | 766 | 697 | 755 | 755 | 753 | 758 | 758 | 759 | 764 | 758 | 755 | 761 | 754 | 761 | ||||
| mPW1PW91 | 982 | 709 | 776 | 705 | 766 | 766 | 763 | 768 | 768 | 770 | 773 | 768 | 765 | 771 | 764 | 771 | ||||
| M06-2X | 1003 | 651 | 758 | 701 | 770 | 770 | 766 | 773 | 773 | 769 | 792R | 772 | 764 | 774 | 762 | 774 | ||||
| PBEPBE | 929 | 671 | 727 | 671 | 717 | 717 | 716 | 721 | 721 | 723 | 728 | 722 | 719 | 726 | 719 | 726 | ||||
| PBEPBEultrafine | 674 | 718 | 718 | 717 | 722 | 723 | 728 | 723 | 721 | 726 | 721 | 726 | ||||||||
| PBE1PBE | 983 | 774 | 703 | 764 | 764 | 762 | 767 | 767 | 768 | 772 | 767 | 764 | 769 | 762 | 769 | |||||
| HSEh1PBE | 980 | 703 | 771 | 700 | 761 | 761 | 758 | 763 | 763 | 765 | 769 | 763 | 760 | 766 | 759 | 766 | ||||
| TPSSh | 960 | 684 | 758 | 693 | 753 | 753 | 751 | 755 | 755 | 756 | 761 | 756 | 752 | 758 | 759 | 751 | 758 | 760 | ||
| wB97X-D | 985 | 742 | 794 | 729 | 778 | 778 | 776 | 781 | 781 | 780 | 788 | 782 | 777 | 782 | 786 | 775 | 783 | 786 | ||
| B97D3 | 901 | 647 | 701 | 651 | 703 | 703 | 702 | 708 | 708 | 709 | 711 | 709 | 704 | 711 | 710 | 704 | 711 | 710 | 711R | |
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 955 | 729 | 784 | 742 | 777 | 777 | 769 | 768 | 768 | 770 | 771 | 761 | 755 | 763 | 770 | 752 | 762 | 769 | |
| MP2=FULL | 957 | 728 | 783 | 742 | 781 | 781 | 773 | 770 | 770 | 776 | 775 | 761 | 758 | 775 | 777 | 756 | 782 | 777 | ||
| ROMP2 | 944 | 769 | 703 | 762 | 762 | 754 | 753 | 753 | 750 | 754 | 745 | 732 | 745 | 727 | ||||||
| MP3 | 756 | 748 | 752 | 735 | 724 | 742 | ||||||||||||||
| MP3=FULL | 708 | 761 | 722 | 761 | 761 | 753 | 748 | 748 | 757 | 759 | 736 | 728 | 757 | 725 | 765 | |||||
| MP4 | 645 | 712 | 701 | 716 | 692 | 682 | 706 | 680 | 706 | |||||||||||
| MP4=FULL | 644 | 718 | 704 | 724 | 686 | 723 | 686 | 731 | ||||||||||||
| B2PLYP | 948 | 692 | 756 | 691 | 747 | 747 | 743 | 748 | 748 | 748 | 752 | 745 | 741 | 747 | 738 | 747 | ||||
| B2PLYP=FULL | 949 | 692 | 756 | 691 | 749 | 749 | 745 | 748 | 748 | 751 | 754 | 745 | 742 | 751 | 740 | 753 | ||||
| B2PLYP=FULLultrafine | 948 | 692 | 756 | 691 | 748R | 748 | 744 | 748 | 748 | 750 | 753 | 744 | 742R | 751R | 740 | 752 | ||||
| Configuration interaction | CID | 690 | 775 | 692 | 770 | 762 | 777 | 739 | 767 | |||||||||||
| CISD | 668 | 773 | 660 | 764 | 758 | 773 | 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 650 | 759 | 638 | 749 | 749 | 746 | 744 | 744 | 749 | 757 | 738 | 722 | 749 | 718 | 748 | ||||
| QCISD(T) | 739 | 733 | 738 | 725 | 710 | 730 | 706 | 729 | ||||||||||||
| QCISD(T)=FULL | 744 | 740 | 746 | 716 | 746 | 749 | 711 | 754 | 750 | |||||||||||
| QCISD(TQ) | 743 | 739 | 738 | 713 | 730 | 740 | 707 | 729 | ||||||||||||
| QCISD(TQ)=FULL | 748 | dnf | 746 | 749 | 713 | 753 | ||||||||||||||
| Coupled Cluster | CCD | 684 | 760 | 689 | 755 | 755 | 748 | 746 | 746 | 753 | 760 | 737 | 721 | 750 | 718 | 749 | ||||
| CCSD | 761 | 757 | 764 | 747 | 731 | 755 | 766 | 727 | 754 | 765 | ||||||||||
| CCSD=FULL | 766 | 767 | 772 | 748 | 736 | 771 | 777 | 733 | 779 | 778 | ||||||||||
| CCSD(T) | 743 | 743 | 739 | 737 | 737 | 735 | 741 | 729 | 714 | 734 | 742 | 709 | 732 | 741 | ||||||
| CCSD(T)=FULL | 749 | 748 | 730 | 719 | 748 | 751 | 715 | 756 | 752 | |||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 748 | 841 | 750 | 842 | 794 | 783 | 865 | ||
| density functional | B3LYP | 663 | 719 | 662 | 717 | 691 | 682 | 749 | ||
| PBEPBE | 730 | |||||||||
| wB97X-D | 694 | 753 | 694 | 752 | 744 | 729 | ||||
| Moller Plesset perturbation | MP2 | 739 | 751 | 723 | 741 | 729 | 730 | 771 |
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