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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 | 936 |
---|---|---|
PM3 | 555 | |
PM6 | 835 | |
composite | G2 | 908 |
G3 | 908 | |
G3B3 | 796 | |
G4 | 805 | |
CBS-Q | 908 | |
molecular mechanics | DREIDING | 1265 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1083 | 801 | 926 | 819 | 908 | 908 | 906 | 909 | 909 | 913 | 915 | 908 | 913 | 912 | 912 | 904 | 909 | 912 | 922 | 915 | 913 | 914 | 914 | 909 |
density functional | LSDA | 923 | 701 | 809 | 719 | 786 | 786 | 785 | 790 | 790 | 794 | 789 | 788 | 796 | 785 | 796 | 799 | 801 | 801 | ||||||
BLYP | 890 | 667 | 772 | 686 | 748 | 749 | 747 | 749 | 748 | 757 | 751 | 753 | 758 | 748 | 762 | 762 | 762 | ||||||||
B1B95 | 956 | 825 | 750 | 824 | 819 | 818 | 821 | 821 | 823 | 826 | 821 | 829 | 823 | 828 | 834 | 832 | 832 | ||||||||
B3LYP | 941 | 708 | 819 | 726 | 796 | 796 | 794 | 798 | 798 | 805 | 811 | 798 | 801 | 806 | 808 | 796 | 805 | 808 | 811 | 810 | 809 | ||||
B3LYPultrafine | 798 | 800 | 802 | 807 | 798 | 806 | 809 | ||||||||||||||||||
B3PW91 | 951 | 719 | 828 | 738 | 810 | 810 | 809 | 814 | 814 | 817 | 813 | 813 | 818 | 809 | 822 | 822 | 821 | ||||||||
mPW1PW91 | 963 | 728 | 838 | 747 | 821 | 821 | 820 | 825 | 825 | 828 | 824 | 824 | 829 | 819 | 828 | 833 | 832 | 832 | |||||||
M06-2X | 983 | 727 | 880 | 743 | 863 | 863 | 861 | 865 | 865 | 865 | 858R | 864 | 863 | 867 | 857 | 867 | 871 | 869 | 869 | ||||||
PBEPBE | 908 | 684 | 789 | 703 | 770 | 770 | 769 | 771 | 771 | 778 | 783 | 772 | 773 | 778 | 770 | 777 | 782 | 782 | 781 | ||||||
PBEPBEultrafine | 771 | 773 | 774 | 779 | 771 | 779 | 781 | ||||||||||||||||||
PBE1PBE | 966 | 838 | 748 | 822 | 822 | 820 | 825 | 825 | 829 | 824 | 825 | 829 | 820 | 828 | 832 | ||||||||||
HSEh1PBE | 963 | 726 | 834 | 745 | 817 | 817 | 820 | 820 | 824 | 819 | 820 | 824 | 815 | 824 | 829 | 828 | 828 | ||||||||
TPSSh | 708 | 816 | 728 | 803 | 803 | 802 | 806 | 809 | 804 | 805 | 810 | 801 | 809 | 812 | |||||||||||
wB97X-D | 859 | 838 | 837 | 844 | 840 | 837 | 846 | 846 | |||||||||||||||||
B97D3 | 681 | 768 | 766 | 771 | 785 | 771 | 779 | 779 | 779R | ||||||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 685 | 492 | 741 | 537 | 715 | 715 | 714 | 717 | 717 | 724 | 714 | 708 | 728 | 737 | 703 | 726 | 736 | 722 | 734 | 731 | 711 | 732 | ||
MP2=FULL | 687 | 490 | 743 | 536 | 718 | 718 | 716 | 718 | 717 | 733 | 712 | 710 | 735 | 740 | 705 | 738 | 740 | 725 | 743 | 745 | 713 | 737 | |||
MP3 | 837 | 835 | 831 | 825 | 833 | 833 | 835 | 832 | |||||||||||||||||
MP3=FULL | 838 | 837 | 830 | 827 | 838 | 842 | |||||||||||||||||||
MP4 | 523 | 728 | 722 | 721 | 715 | 713 | 724 | 705 | 723 | 726 | 730 | 728 | |||||||||||||
MP4=FULL | 520 | 729 | 720 | 715 | 732 | 707 | 736 | 741 | |||||||||||||||||
B2PLYP | 853 | 624 | 781 | 650 | 757 | 757 | 755 | 758 | 758 | 766 | 758 | 758 | 766 | 753 | 765 | 770 | 772 | 770 | |||||||
B2PLYP=FULL | 853 | 623 | 781 | 650 | 757 | 757 | 756 | 758 | 758 | 768 | 757 | 759 | 768 | 753 | 769 | 774 | |||||||||
B2PLYP=FULLultrafine | 758R | 760R | 769R | 769 | |||||||||||||||||||||
Configuration interaction | CID | 697 | 860 | 723 | 840 | 843 | 852 | ||||||||||||||||||
CISD | 691 | 854 | 717 | 833 | 836 | 847 | |||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 631 | 811 | 660 | 788 | 788 | 787 | 790 | 790 | 798 | 786 | 785 | 802 | 780 | 801 | 795 | 806 | 805 | |||||||
QCISD(T) | 764 | 764 | 756 | 752 | 767 | 745 | 765 | 761 | 770 | 769 | |||||||||||||||
Coupled Cluster | CCD | 644 | 825 | 673 | 803 | 803 | 802 | 806 | 806 | 812 | 802 | 798 | 817 | 793 | 815 | 808 | 821 | 819 | |||||||
CCSD | 794 | 797 | 793 | 791 | 808 | 818 | 785 | 806 | 818 | 801 | 811 | 810 | |||||||||||||
CCSD=FULL | 797 | 793 | 793 | 815 | 821 | 787 | 818 | 822 | 824 | ||||||||||||||||
CCSD(T) | 612 | 766 | 766 | 764 | 766 | 766 | 778 | 759 | 754 | 770 | 780 | 747 | 768 | 780 | 764 | 774 | 772 | 756 | 774 | ||||||
CCSD(T)=FULL | 768 | 758 | 757 | 777 | 784 | 749 | 780 | 784 | 765 | 778 | 785 | 759 | 777 | ||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 808 | 914 | 805 | 896 | 798 | 808 | 914 | ||
density functional | B1B95 | 723 | 810 | |||||||
B3LYP | 711 | 800 | 710 | 786 | 698 | 709 | 810 | |||
PBEPBE | 781 | |||||||||
Moller Plesset perturbation | MP2 | 531 | 707 | 531 | 695 | 514 | 509 | 737 |
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