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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 | 852 |
|---|---|---|
| PM3 | 738 | |
| PM6 | 851 | |
| composite | G2 | 855 |
| G3 | 855 | |
| G3MP2 | 855 | |
| G4 | 829 | |
| CBS-Q | 847 | |
| molecular mechanics | DREIDING | 1073 |
| 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 | 959 | 801 | 826 | 792 | 855 | 855 | 855 | 844 | 841 | 846 | 850 | 818 | 841 | 847 | 846 | 843 | 846 | 846 | 844 | |
| ROHF | 801 | 826 | 856 | 856 | 856 | 844 | 841 | 847 | |||||||||||||
| density functional | LSDA | 952 | 811 | 827 | 796 | 848 | 848 | 848 | 845 | 845 | 843 | 838 | 847 | 836 | |||||||
| BLYP | 918 | 783 | 800 | 764 | 814 | 816 | 814 | 809 | 809 | 810 | 809 | 803 | |||||||||
| B1B95 | 941 | 818 | 785 | 844 | 840 | 841 | 825 | 825 | 835 | 832 | 829 | ||||||||||
| B3LYP | 937 | 798 | 817 | 782 | 836 | 836 | 835 | 829 | 828 | 829 | 836 | 800 | 826 | 833 | 829 | 832 | 833 | ||||
| B3LYPultrafine | 835 | 828 | |||||||||||||||||||
| B3PW91 | 939 | 798 | 817 | 785 | 841 | 841 | 841 | 834 | 833 | 834 | 830 | 837 | 825 | ||||||||
| mPW1PW91 | 944 | 803 | 820 | 789 | 847 | 847 | 846 | 839 | 838 | 839 | 841 | 828 | |||||||||
| M06-2X | 822 | 824 | 844R | ||||||||||||||||||
| PBEPBE | 929 | 790 | 828 | 828 | 825 | 820 | 820 | 822 | 829 | 818 | 826 | ||||||||||
| PBEPBEultrafine | 826 | ||||||||||||||||||||
| PBE1PBE | 848 | ||||||||||||||||||||
| HSEh1PBE | 802 | 845 | 845 | 841 | |||||||||||||||||
| TPSSh | 833 | 830 | 826 | 828 | |||||||||||||||||
| wB97X-D | 800 | 833 | 832 | 824 | 795 | 832 | 825 | 822 | |||||||||||||
| B97D3 | 744 | 789 | 787 | 782 | 793 | 768 | 789 | 787 | 789R | ||||||||||||
| 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 | 968 | 795 | 832 | 782 | 882 | 883 | 881 | 862 | 862 | 845 | 818 | 852 | 845 | 846 | 822 | 838 | 843 | |||
| MP2=FULL | 968 | 795 | 886 | 886 | 884 | 866 | 865 | 858 | 822 | 859 | |||||||||||
| MP3 | 885 | 885 | |||||||||||||||||||
| MP3=FULL | 887 | 886 | |||||||||||||||||||
| MP4 | 880 | 859 | 842 | ||||||||||||||||||
| B2PLYP | 855 | 853 | 842 | 839 | |||||||||||||||||
| B2PLYP=FULL | 798 | 856 | 854 | ||||||||||||||||||
| B2PLYP=FULLultrafine | 855R | 837R | 842R | 841 | |||||||||||||||||
| Configuration interaction | CID | 882 | 863 | ||||||||||||||||||
| CISD | 880 | ||||||||||||||||||||
| 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 | 786 | 879 | 879 | 877 | 859 | 858 | 847 | 843 | ||||||||||||
| QCISD(T) | 877 | 856 | |||||||||||||||||||
| Coupled Cluster | CCD | 882 | 863 | ||||||||||||||||||
| CCSD | 879 | 859 | |||||||||||||||||||
| CCSD(T) | 878 | 878 | 856 | 839 | 846 | 841 | 816 | 833 | |||||||||||||
| CCSD(T)=FULL | 880 | 848 | 855 | 818 | 859 | ||||||||||||||||
| 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 | 782 | 851 | 763 | 839 | 770 | 762 | 835 | ||
| density functional | B1B95 | 763 | 746 | |||||||
| B3LYP | 753 | 817 | 743 | 811 | 758 | 758 | 817 | |||
| PBEPBE | 811 | |||||||||
| Moller Plesset perturbation | MP2 | 767 | 849 | 752 | 851 | 771 | 759 | 825 |
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