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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 | PM6 | 891 |
---|---|---|
composite | G4 | 852 |
molecular mechanics | DREIDING | 837 |
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 | 1150 | 903 | 963 | 819 | 916 | 916 | 879 | 873 | 911 | 892 | 882 | 879 | 908 | 870 | 901 | |||||
ROHF | 912 | 912 | 875 | 869 | 873 | 903 | |||||||||||||||
density functional | LSDA | 949 | 773 | 870 | 825 | ||||||||||||||||
BLYP | 774 | 834 | 721 | 808 | 809 | 762 | 762 | 790 | 786 | ||||||||||||
B3LYP | 821 | 886 | 761 | 854 | 854 | 806 | 806 | 852 | 804 | 828 | 829 | 801 | |||||||||
B3LYPultrafine | 819 | ||||||||||||||||||||
B3PW91 | 831 | 895 | 768 | 862 | 862 | 822 | 817 | 860 | 838 | 841 | |||||||||||
mPW1PW91 | 843 | 872 | 872 | 831 | 827 | 846 | 852 | ||||||||||||||
M06-2X | 927 | 897 | 856R | ||||||||||||||||||
PBEPBE | 790 | ||||||||||||||||||||
PBE1PBE | 873 | ||||||||||||||||||||
HSEh1PBE | 846 | 876 | 839 | 858 | |||||||||||||||||
TPSSh | 855 | 815 | 850 | 835 | |||||||||||||||||
wB97X-D | 896 | 866 | 819 | 815 | 818 | 819 | 849 | 839 | |||||||||||||
B97D3 | 777 | 815 | 769 | 768 | 784 | 772 | 803 | 791 | 794R | ||||||||||||
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 | 845 | 920 | 764 | 869 | 870 | 811 | 827 | 865 | 818 | 839 | 854 | 850 | 801 | 842 | 857 | |||||
MP2=FULL | 846 | 875 | 875 | 816 | 828 | 840 | 849 | 806 | 858 | ||||||||||||
MP3=FULL | 882 | 837 | |||||||||||||||||||
MP4 | 849 | 806 | 848 | ||||||||||||||||||
B2PLYP | 860 | 839 | |||||||||||||||||||
B2PLYP=FULLultrafine | 862R | 832R | 841R | 826 | |||||||||||||||||
Configuration interaction | CID | 881 | 845 | ||||||||||||||||||
CISD | 876 | ||||||||||||||||||||
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 | 824 | 857 | 856 | 808 | 817 | 817 | 824 | |||||||||||||
QCISD(T) | 852 | 809 | |||||||||||||||||||
Coupled Cluster | CCD | 872 | 834 | ||||||||||||||||||
CCSD | 865 | 825 | |||||||||||||||||||
CCSD(T) | 855 | 855 | 812 | ||||||||||||||||||
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 | 741 | 856 | 743 | 852 | 770 | 780 | 917 | ||
density functional | B1B95 | 814 | ||||||||
B3LYP | 698 | 801 | 698 | 794 | 716 | 729 | 832 | |||
PBEPBE | 808 | |||||||||
Moller Plesset perturbation | MP2 | 695 | 790 | 697 | 788 | 711 | 723 | 858 |
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