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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 | 977 |
---|---|---|
PM3 | 1055 | |
PM6 | 785 | |
composite | G2 | 873 |
G3 | 873 | |
G3MP2 | 873 | |
G4 | 846 | |
CBS-Q | 871 | |
molecular mechanics | DREIDING | 961 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 925 | 623 | 745 | 691 | 873 | 873 | 877 | 864 | 864 | 868 | 878 | 857 | 868 | 869 | 871 | 866 | 866 | 872 | 872 | 867 |
ROHF | 630 | 743 | 872 | 872 | 876 | 863 | 867 | 867 | |||||||||||||
density functional | LSDA | 887 | 699 | 798 | 754 | 876 | 876 | 884 | 876 | 876 | 894 | 889 | 897 | 892 | |||||||
BLYP | 646 | 712 | 689 | 792 | 792 | 797 | 784 | 784 | 806 | 802 | 804 | 803 | |||||||||
B1B95 | 882 | 781 | 732 | 873 | 868 | 873 | 864 | 864 | 876 | 877 | 878 | 880 | |||||||||
B3LYP | 867 | 662 | 749 | 714 | 835 | 835 | 841 | 830 | 830 | 846 | 859 | 830 | 844 | 847 | 845 | 846 | 853 | 852 | |||
B3LYPultrafine | 835 | 844 | |||||||||||||||||||
B3PW91 | 676 | 774 | 734 | 862 | 862 | 868 | 860 | 860 | 872 | 870 | 873 | 871 | |||||||||
mPW1PW91 | 935 | 680 | 783 | 740 | 873 | 873 | 878 | 870 | 870 | 881 | 880 | 882 | 880 | ||||||||
M06-2X | 729 | 853 | 881R | ||||||||||||||||||
PBEPBE | 669 | 837 | 837 | 842 | 833 | 833 | 851 | 861 | 848 | 850 | |||||||||||
PBEPBEultrafine | 834 | ||||||||||||||||||||
PBE1PBE | 877 | ||||||||||||||||||||
HSEh1PBE | 678 | 872 | 878 | 882 | |||||||||||||||||
TPSSh | 843 | 847 | 852 | 851 | |||||||||||||||||
wB97X-D | 795 | 868 | 870 | 862 | 856 | 870 | 867 | 866 | |||||||||||||
B97D3 | 645 | 812 | 819 | 810 | 846 | 809 | 831 | 832 | 827R | ||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 656 | 757 | 700 | 898 | 898 | 906 | 904 | 904 | 895 | 888 | 897 | 899 | 904 | 875 | 894 | 903 | ||||
MP2=FULL | 908 | 656 | 900 | 900 | 909 | 907 | 907 | 899 | 911 | 877 | 913 | ||||||||||
MP3 | 888 | 888 | |||||||||||||||||||
MP3=FULL | 890 | 897 | |||||||||||||||||||
MP4 | 870 | 870 | |||||||||||||||||||
B2PLYP | 858 | 863 | 864 | ||||||||||||||||||
B2PLYP=FULL | 651 | 856 | 864 | ||||||||||||||||||
B2PLYP=FULLultrafine | 858R | 862R | 866R | 864 | |||||||||||||||||
Configuration interaction | CID | 886 | 889 | ||||||||||||||||||
CISD | 882 | ||||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 593 | 866 | 866 | 872 | 868 | 868 | 860 | 869 | ||||||||||||
QCISD(T) | 857 | ||||||||||||||||||||
Coupled Cluster | CCD | 881 | 884 | ||||||||||||||||||
CCSD | 878 | ||||||||||||||||||||
CCSD(T) | 865 | 865 | 865 | 882 | 866 | ||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 757 | 886 | 747 | 872 | 695 | 685 | 873 | ||
density functional | B1B95 | 764 | 892 | |||||||
B3LYP | 737 | 829 | 734 | 823 | 707 | 703 | 856 | |||
PBEPBE | 858 | |||||||||
Moller Plesset perturbation | MP2 | 744 | 897 | 734 | 887 | 706 | 695 | 905 |
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