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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 | 1202 |
---|---|---|
PM3 | 935 | |
PM6 | 1595 | |
composite | G2 | 919 |
G3 | 919 | |
G3B3 | 867 | |
G3MP2 | 919 | |
G4 | 865 | |
CBS-Q | 901 | |
molecular mechanics | DREIDING | 854 |
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(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 987 | 930 | 996 | 817 | 919 | 919 | 872 | 885 | 884 | 914 | 881 | 871 | 867 | 897 | 907 | 847 | 891 | 904 | 900 | 901 | 896 | 891 |
ROHF | 928 | 996 | 816 | 919 | 919 | 873 | 886 | 885 | 871 | 866 | 897 | 906 | 846 | 891 | 904 | 899 | 900 | 896 | |||||
density functional | LSDA | 935 | 854 | 940 | 777 | 877 | 877 | 822 | 840 | 840 | 878 | 817 | 842 | 838 | 797 | 828 | 842 | 841 | 831 | ||||
BLYP | 899 | 808 | 888 | 736 | 830 | 830 | 768 | 789 | 789 | 831 | 764 | 798 | 789 | 747 | 774 | 792 | 792 | 777 | |||||
B1B95 | 940 | 957 | 782 | 886 | 881 | 822 | 842 | 842 | 876 | 822 | 833 | 845 | 797 | 834 | 850 | 850 | 840 | ||||||
B3LYP | 934 | 855 | 933 | 771 | 867 | 867 | 807 | 828 | 827 | 865 | 811 | 803 | 829 | 827 | 829 | 784 | 814 | 824 | 830 | 830 | 818 | ||
B3LYPultrafine | 857 | 868 | 868 | 808 | 828 | 804 | 829 | 828 | 784 | 816 | 833 | 832 | 820 | ||||||||||
B3PW91 | 934 | 855 | 935 | 773 | 870 | 870 | 816 | 832 | 832 | 866 | 811 | 832 | 833 | 793 | 824 | 837 | 837 | 827 | |||||
mPW1PW91 | 942 | 866 | 945 | 780 | 879 | 879 | 824 | 842 | 841 | 874 | 820 | 839 | 843 | 800 | 833 | 846 | 846 | 837 | |||||
M06-2X | 966 | 905 | 993 | 798 | 914 | 914 | 857 | 873 | 873 | 907 | 851R | 845 | 855 | 871 | 821 | 862 | 874 | 874 | 865 | ||||
PBEPBE | 904 | 815 | 897 | 745 | 838 | 838 | 781 | 799 | 799 | 837 | 784 | 778 | 805 | 800 | 761 | 788 | 804 | 804 | 791 | ||||
PBEPBEultrafine | 819 | 840 | 840 | 784 | 802 | 779 | 806 | 803 | 761 | 790 | 807 | 807 | 794 | ||||||||||
PBE1PBE | 944 | 947 | 782 | 879 | 879 | 824 | 842 | 842 | 875 | 820 | 839 | 843 | 800 | 833 | 847 | 847 | 837 | ||||||
HSEh1PBE | 943 | 863 | 944 | 779 | 878 | 878 | 822 | 840 | 840 | 873 | 818 | 838 | 840 | 798 | 830 | 844 | 844 | 834 | |||||
TPSSh | 928 | 844 | 925 | 770 | 863 | 863 | 810 | 826 | 826 | 860 | 807 | 828 | 827 | 832 | 790 | 818 | 828 | 831 | 830 | 821 | |||
wB97X-D | 947 | 876 | 936 | 776 | 874 | 874 | 830 | 842 | 843 | 863 | 824 | 830 | 833 | 840 | 822 | 822 | 836 | 834 | 836 | 827 | |||
B97D3 | 811 | 828 | 773 | 789 | 782 | 772 | 798 | 788 | 790R | ||||||||||||||
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(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 977 | 888 | 974 | 780 | 886 | 887 | 816 | 859 | 859 | 881 | 823 | 845 | 852 | 853 | 790 | 830 | 845 | 854 | 855 | 834 | ||
MP2=FULL | 978 | 890 | 976 | 781 | 891 | 891 | 822 | 859 | 859 | 894 | 822 | 848 | 854 | 857 | 795 | 840 | 856 | 855 | 856 | 835 | |||
ROMP2 | 977 | 975 | 780 | 887 | 887 | 817 | 859 | 859 | 882 | 823 | 846 | 852 | 791 | 855 | 856 | 835 | |||||||
MP3 | 898 | 898 | 848 | 856 | 878 | 880 | 882 | 867 | |||||||||||||||
MP3=FULL | 905 | 986 | 794 | 903 | 903 | 847 | 876 | 876 | 911 | 848 | 859 | 880 | 819 | 873 | 881 | 882 | 868 | ||||||
MP4 | 860 | 871 | 844 | 843 | 808 | 828 | 841 | 771 | 814 | 843 | 845 | 819 | |||||||||||
MP4=FULL | 862 | 874 | 844 | 832 | 844 | 777 | 826 | 845 | 846 | 821 | |||||||||||||
B2PLYP | 947 | 865 | 948 | 773 | 875 | 875 | 811 | 839 | 839 | 871 | 810 | 834 | 836 | 786 | 821 | 840 | 840 | 825 | |||||
B2PLYP=FULL | 948 | 865 | 948 | 773 | 876 | 876 | 812 | 839 | 839 | 875 | 810 | 835 | 837 | 787 | 824 | 840 | 840 | 825 | |||||
B2PLYP=FULLultrafine | 947 | 866 | 949 | 772 | 877R | 877 | 813 | 840 | 840 | 876 | 811 | 835R | 839R | 788 | 825 | 842 | 842 | 826 | |||||
Configuration interaction | CID | 902 | 983 | 791 | 899 | 875 | 881 | 883 | 869 | ||||||||||||||
CISD | 891 | 973 | 784 | 893 | 869 | 877 | 879 | 864 | |||||||||||||||
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(T+d)Z | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 873 | 957 | 767 | 877 | 877 | 816 | 854 | 853 | 877 | 825 | 835 | 858 | 792 | 841 | 861 | 862 | 845 | |||||
QCISD(T) | 876 | 849 | 818 | 832 | 851 | 787 | 831 | 854 | 855 | 835 | |||||||||||||
QCISD(T)=FULL | 881 | 821 | 835 | 854 | 861 | 792 | 842 | 858 | 856 | 856 | 837 | ||||||||||||
QCISD(TQ) | 883 | 825 | 840 | 859 | 865 | 798 | 841 | 858 | |||||||||||||||
QCISD(TQ)=FULL | 890 | 831 | 844 | 862 | 870 | 803 | 852 | ||||||||||||||||
Coupled Cluster | CCD | 897 | 980 | 787 | 893 | 893 | 833 | 869 | 868 | 892 | 839 | 852 | 870 | 808 | 854 | 873 | 875 | 858 | |||||
CCSD | 886 | 861 | 886 | 833 | 844 | 865 | 872 | 802 | 849 | 866 | 867 | 869 | 853 | ||||||||||
CCSD=FULL | 891 | 900 | 833 | 847 | 868 | 877 | 807 | 859 | 877 | 869 | 870 | 855 | |||||||||||
CCSD(T) | 879 | 879 | 852 | 827 | 822 | 835 | 854 | 859 | 790 | 834 | 851 | 857 | 858 | 839 | |||||||||
CCSD(T)=FULL | 883 | 822 | 839 | 857 | 864 | 796 | 845 | 861 | 859 | 860 | 840 | ||||||||||||
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(T+d)Z | cc-pCVTZ | aug-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 | 729 | 850 | 725 | 844 | 788 | 778 | 907 | ||
density functional | B1B95 | 813 | ||||||||
B3LYP | 700 | 693 | dnf | 738 | 831 | |||||
PBEPBE | 805 | |||||||||
wB97X-D | 705 | 814 | 699 | 803 | 755 | 751 | ||||
Moller Plesset perturbation | MP2 | 694 | 797 | 690 | 795 | 737 | 735 | 857 |
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