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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 | 1082 |
|---|---|---|
| PM6 | 864 | |
| composite | G2 | 915 |
| G3 | 915 | |
| G3B3 | 785 | |
| G3MP2 | 915 | |
| G4 | 791 | |
| CBS-Q | 888 | |
| molecular mechanics | DREIDING | 819 |
| 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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1033 | 863 | 884 | 848 | 915 | 915 | 906 | 863 | 863 | 905 | 912 | 903 | 878 | 916 | 918 | 906 | 918 | 918 | 877 | 917 | 880 | 918 | 918 |
| ROHF | 863 | 885 | 847 | 914 | 914 | 906 | 863 | 863 | 912 | 903 | 878 | 916 | 918 | 906 | 918 | 918 | 880 | 918 | ||||||
| density functional | LSDA | 880 | 752 | 776 | 745 | 809 | 809 | 794 | 754 | 754 | 822 | 788 | 814 | 806 | 791 | 815 | 788 | 816 | ||||||
| BLYP | 824 | 682 | 706 | 677 | 727 | 727 | 712 | 680 | 679 | 740 | 726 | 705 | 711 | 730 | 726 | 730 | 712 | 731 | 710 | 732 | ||||
| B1B95 | 890 | 758 | 792 | 746 | 822 | 815 | 804 | 765 | 765 | 818 | dnf | 803 | 792 | 824 | 820 | 824 | 797 | 824 | 798 | 825 | ||||
| B3LYP | 880 | 738 | 758 | 729 | 785 | 785 | 772 | 735 | 735 | 791 | 783 | 764 | 763 | 787 | 787 | 782 | 787 | 786 | 764 | 788 | 763 | 789 | ||
| B3LYPultrafine | 734 | 781 | 782 | 769 | 731 | 789 | 783 | 762 | 761 | 784 | 781 | 785 | 761 | 787 | ||||||||||
| B3PW91 | 887 | 755 | 777 | 744 | 806 | 806 | 795 | 756 | 756 | 811 | 807 | 788 | 782 | 810 | 804 | 811 | 783 | 811 | 782 | 812 | ||||
| mPW1PW91 | 902 | 770 | 792 | 757 | 821 | 821 | 809 | 770 | 770 | 824 | 821 | 803 | 796 | 825 | 818 | 825 | 796 | 825 | 796 | 826 | ||||
| M06-2X | 953 | 805 | 840 | 806 | 865 | 866 | 854 | 815 | 815 | 861 | 856R | 844 | 842 | 860 | 865 | 861 | 843 | 858 | 844 | 859 | ||||
| PBEPBE | 842 | 710 | 739 | 701 | 762 | 762 | 747 | 711 | 711 | 773 | 763 | 741 | 741 | 767 | 761 | 767 | 743 | 769 | 741 | 770 | ||||
| PBEPBEultrafine | 708 | 756 | 757 | 742 | 704 | 769 | 763 | 735 | 737 | 763 | 757 | 762 | 737 | 766 | ||||||||||
| PBE1PBE | 906 | 795 | 795 | 759 | 824 | 824 | 812 | 773 | 773 | 827 | 824 | 806 | 798 | 828 | 821 | 828 | 799 | 830 | ||||||
| HSEh1PBE | 904 | 767 | 789 | 754 | 818 | 818 | 806 | 766 | 766 | 821 | 818 | 799 | 793 | 821 | 815 | 822 | 793 | 823 | 793 | 824 | ||||
| TPSSh | 868 | 736 | 766 | 728 | 790 | 790 | 779 | 742 | 742 | 796 | 791 | 773 | 767 | 795 | 795 | 790 | 795 | 794 | 768 | 797 | ||||
| wB97X-D | 902 | 786 | 799 | 779 | 818 | 818 | 808 | 767 | 767 | 823 | 817 | 798 | 808 | 818 | 819 | 816 | 819 | 819 | 796 | 822 | ||||
| B97D3 | 821 | 697 | 722 | 687 | 748 | 748 | 734 | 697 | 696 | 760 | 754 | 729 | 726 | 757 | 758 | 747 | 757 | 757 | 726 | 761 | 753R | |||
| 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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 908 | 712 | 758 | 693 | 802 | 802 | 779 | 734 | 734 | 798 | 795 | 769 | 759 | 804 | 808 | 781 | 799 | 807 | 723 | 806 | 762 | 807 | |
| MP2=FULL | 908 | 712 | 758 | 693 | 804 | 804 | 781 | 736 | 735 | 805 | 798 | 771 | 759 | 808 | 812 | 783 | 806 | 811 | 810 | 763 | 809 | |||
| MP3 | 803 | 803 | 811 | 785 | 760 | 816 | 817 | 764 | 819 | |||||||||||||||
| MP3=FULL | 694 | 746 | 695 | 805 | 805 | 796 | 745 | 745 | 807 | 815 | 787 | 761 | 820 | 799 | 824 | 765 | 821 | |||||||
| MP4 | 647 | 768 | 691 | 691 | 756 | 728 | 718 | 769 | 745 | 761 | 723 | 771 | 720 | 774 | ||||||||||
| MP4=FULL | 647 | 770 | 693 | 760 | 719 | 773 | 747 | 770 | 722 | 775 | ||||||||||||||
| B2PLYP | 893 | 726 | 757 | 711 | 790 | 790 | 771 | 731 | 731 | 791 | 783 | 763 | 759 | 790 | 778 | 787 | 761 | 792 | 760 | 793 | ||||
| B2PLYP=FULL | 893 | 727 | 757 | 711 | 790 | 790 | 772 | 731 | 731 | 793 | 784 | 763 | 759 | 791 | 778 | 789 | 760 | 792 | ||||||
| B2PLYP=FULLultrafine | 893 | 723 | 755 | 710 | 789R | 789 | 770 | 730 | 730 | 792 | 783 | 762 | 758R | 790R | 777 | 788 | 760 | 792 | ||||||
| Configuration interaction | CID | 710 | 775 | 712 | 832 | 778 | 848 | 794 | 853 | 854 | 797 | 856 | ||||||||||||
| CISD | 697 | 765 | 695 | 824 | 768 | 842 | 784 | 847 | 787 | 848 | 788 | 850 | ||||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 653 | 720 | 655 | 786 | 786 | 773 | 721 | 721 | 790 | 795 | 762 | 740 | 801 | 778 | 802 | 744 | 804 | 743 | 805 | ||||
| QCISD(T) | 760 | 687 | 765 | 731 | 708 | 771 | 751 | 771 | 713 | 774 | 710 | 777 | ||||||||||||
| QCISD(T)=FULL | 764 | 750 | 768 | 708 | 776 | 787 | 753 | 779 | 787 | 712 | 778 | |||||||||||||
| QCISD(TQ) | 756 | 746 | 763 | 702 | 768 | 780 | 748 | 769 | 780 | |||||||||||||||
| QCISD(TQ)=FULL | 759 | 748 | 767 | 702 | 773 | 785 | 751 | 778 | dnf | |||||||||||||||
| Coupled Cluster | CCD | 677 | 739 | 684 | 802 | 802 | 792 | 742 | 742 | 803 | 813 | 782 | 760 | 818 | 798 | 819 | 763 | 819 | 763 | 821 | ||||
| CCSD | 789 | 789 | 778 | 724 | 724 | 792 | 800 | 767 | 742 | 805 | 817 | 784 | 807 | 817 | 746 | 807 | 746 | 809 | ||||||
| CCSD=FULL | 792 | 800 | 805 | 769 | 743 | 810 | 822 | 786 | 815 | 823 | 749 | 813 | ||||||||||||
| CCSD(T) | 623 | 760 | 760 | 749 | 687 | 687 | 762 | 766 | 732 | 708 | 772 | 784 | 753 | 772 | 783 | 713 | 776 | 711 | 777 | |||||
| CCSD(T)=FULL | 764 | 770 | 734 | 708 | 777 | 788 | 755 | 781 | 789 | 713 | 780 | 713 | 778 | |||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 797 | 787 | 917 | ||||||
| ROHF | 917 | |||||||||
| density functional | BLYP | 727 | ||||||||
| B1B95 | 733 | 814 | 822 | |||||||
| B3LYP | 695 | 691 | 785 | |||||||
| B3LYPultrafine | 785 | |||||||||
| B3PW91 | 809 | |||||||||
| mPW1PW91 | 823 | |||||||||
| M06-2X | 857 | |||||||||
| PBEPBE | 765 | |||||||||
| PBEPBEultrafine | 765 | |||||||||
| PBE1PBE | 826 | |||||||||
| HSEh1PBE | 820 | |||||||||
| TPSSh | 794 | |||||||||
| wB97X-D | 751 | 826 | 753 | 823 | 732 | 734 | 819 | |||
| B97D3 | 757 | |||||||||
| Moller Plesset perturbation | MP2 | 667 | 781 | 653 | 648 | 803 | ||||
| MP2=FULL | 804 | |||||||||
| MP3 | 818 | |||||||||
| MP3=FULL | 819 | |||||||||
| MP4 | 768 | |||||||||
| MP4=FULL | 768 | |||||||||
| B2PLYP | 789 | |||||||||
| B2PLYP=FULL | 789 | |||||||||
| B2PLYP=FULLultrafine | 788 | |||||||||
| Configuration interaction | CID | 855 | ||||||||
| CISD | 848 | |||||||||
| Quadratic configuration interaction | QCISD | 803 | ||||||||
| QCISD(T) | 772 | |||||||||
| QCISD(T)=FULL | 774 | |||||||||
| QCISD(TQ) | 770 | |||||||||
| QCISD(TQ)=FULL | 772 | |||||||||
| Coupled Cluster | CCD | 819 | ||||||||
| CCSD | 807 | |||||||||
| CCSD=FULL | 810 | |||||||||
| CCSD(T) | 774 | |||||||||
| CCSD(T)=FULL | 777 |
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