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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 | 907R |
|---|---|---|
| PM3 | 861R | |
| PM6 | 960 | |
| composite | G2 | 832R |
| G3 | 832R | |
| G3B3 | 833 | |
| G3MP2 | 832R | |
| G4 | 846 | |
| CBS-Q | 824R | |
| molecular mechanics | DREIDING | 867 |
| 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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 485R | dnf | 613R | dnf | 832R | 832R | 827R | 800R | 800R | 834R | 847R | 830R | 789R | 844R | 846R | 821R | 845R | 846R | 795R | 844R | 794R | 846R | 846R | 823R | 846R |
| ROHF | 796 | 797 | 785 | 869 | 869 | 863 | 840 | 840 | 870 | 869 | 836 | 870 | 870 | 859 | 871 | 870 | 832 | 868 | 838 | 870 | 870 | 861 | 872 | |||
| density functional | LSDA | 904 | 788 | 805 | 788 | 894 | 897 | 895 | 852 | 856 | 918 | 880 | 916 | 906 | 884R | 924R | 880R | 924R | 927 | |||||||
| BLYP | 844R | 713R | 717R | 714R | 791R | 791R | 788R | 749R | 749R | 807R | 820R | 780R | 773R | 806R | 802R | 811R | 775R | 810R | 772R | 811R | 816 | 802R | 812R | |||
| B1B95 | 902R | 778R | 778R | 761R | 873R | 873R | 873R | 835R | 835R | 889R | 908R | 865R | 850R | 893R | 881R | 897R | 852R | 898R | 850R | 899R | 903 | 882R | 898R | |||
| B3LYP | 881R | 737R | 747R | 738R | 833R | 833R | 832R | 794R | 794R | 846R | 863R | 824R | 812R | 849R | 854R | 842R | 854R | 857R | 813R | 853 | 812 | 854 | 859 | 842R | 855R | |
| B3LYPultrafine | 737R | 833R | 833R | 832R | 794R | 846R | 863R | 824R | 812R | 849R | 842R | 854R | 813R | 853R | 811R | 854R | 859 | 842R | 855R | |||||||
| B3PW91 | 893R | 753 | 766 | 754 | 859 | 859 | 859 | 823 | 823R | 874R | 893R | 851R | 838 | 878 | 868R | 883R | 839R | 883R | 837R | 884R | 888 | 869R | 883R | |||
| mPW1PW91 | 902R | 758R | 772R | 757R | 866R | 866R | 866R | 830R | 830R | 881R | 900R | 859R | 844R | 885R | 874R | 889R | 845R | 890R | 844R | 891R | 895 | 876R | 890R | |||
| M06-2X | 919R | 765R | 777R | 760R | 874R | 874R | 875R | 838R | 838R | 888R | 910R | 868R | 849R | 897R | 882R | 903R | 851R | 901R | 851R | 902R | 906 | 883R | 903R | |||
| PBEPBE | 869R | 741R | 751R | 742R | 835R | 835R | 833R | 794R | 794R | 853R | 867R | 825R | 817R | 853R | 846R | 858R | 819R | 859 | 816R | 860R | 864 | 847R | 858R | |||
| PBEPBEultrafine | 741R | 835R | 835R | 833R | 794R | 853R | 867R | 825R | 817R | 853R | 846R | 858R | 819R | 859R | 816R | 860R | 864 | 847R | 858R | |||||||
| PBE1PBE | 907R | 776R | 776R | 760R | 871R | 871R | 871R | 834R | 834R | 886R | 905R | 864R | 849R | 891R | 880R | 895R | 851R | 896R | 849R | 897R | 901 | 881R | 896R | |||
| HSEh1PBE | 903R | 756R | 770R | 754R | 866R | 866R | 866R | 828R | 828R | 881R | 900R | 858R | 843R | 885R | 874R | 890R | 845R | 890R | 843R | 891R | 895 | 875R | 890R | |||
| TPSSh | 878R | 740R | 748R | 741R | 834R | 834R | 833R | 798R | 798R | 847R | 864R | 827R | 813R | 852R | 856R | 843R | 856R | 858R | 813R | 856R | 813R | 857R | 860 | 844R | 856R | |
| wB97X-D | 891R | 766R | 773R | 768R | 874R | 874R | 875R | 835R | 835R | 890R | 913R | 865R | 849R | 892R | 900R | 881R | 898R | 903R | 853R | 900R | 849R | 902R | 883R | 898R | ||
| B97D3 | 838R | 720R | 729R | 720R | 819R | 819R | 817R | 779R | 779R | 837R | 855R | 809R | 799R | 840R | 844R | 829R | 845R | 847R | 803R | 846R | 798R | 847R | 830R | 845R | ||
| 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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1208R | 1244R | 964R | 1279R | 854R | 854R | 845R | 828R | 828R | 834R | 853R | 852R | 848R | 847R | 851R | 846R | 846R | 815R | 844R | 842 | 844 | 844 | 846R | 848R | |
| MP2=FULL | 1209R | 1245R | 963R | 1280R | 855R | 855R | 845R | 829R | 829R | 843R | 858R | 853R | 846R | 849R | 857R | 845R | 850R | 860R | 815R | 848R | 842 | 847 | 848 | 845R | 855R | |
| ROMP2 | 912 | 708 | 708 | 674 | 796 | 796 | 786 | 764 | 764 | 789 | 795 | 786 | 764 | 799 | 771 | 758 | 794 | 767 | 794 | 787 | 773 | 795 | ||||
| MP3 | 838 | 838 | 798 | 816 | 827 | 817 | 815 | |||||||||||||||||||
| MP3=FULL | 838 | 828 | 796 | 818 | 826 | 818 | 817 | |||||||||||||||||||
| MP4 | 836 | 808 | 832 | 797 | 830 | 823 | 831 | 831 | ||||||||||||||||||
| MP4=FULL | 796 | 835 | 822 | 833 | 834 | |||||||||||||||||||||
| B2PLYP | 905R | 769R | 747R | 780R | 842R | 842R | 843R | 803R | 803R | 858R | 884R | 835R | 815R | 866R | 847R | 872R | 817R | 870R | 816R | 872R | 878 | 848R | 873R | |||
| B2PLYP=FULL | 905R | 769R | 747R | 780R | 843R | 843R | 844R | 804R | 804R | 861R | 885R | 835R | 815R | 867R | 847R | 874R | 817R | 874R | 817R | 872R | 879 | 849R | 875R | |||
| B2PLYP=FULLultrafine | 905R | 769R | 747R | 780R | 843R | 843R | 844R | 804R | 804R | 861R | 885R | 835R | 815R | 867R | 847R | 874R | 817R | 874R | 817R | 872R | 849R | 875R | ||||
| Configuration interaction | CID | 1111 | 917 | 1118 | 838 | 812 | 841 | 825 | 839 | 798 | 834 | 821 | 837 | 836 | 831 | 841 | ||||||||||
| CISD | 732 | 826 | 690 | 826 | 798 | 853 | 801 | 845 | 788 | 845 | 801 | 845 | 848 | 822 | 849 | |||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 659 | 692 | 675 | 807 | 807 | 804 | 770 | 770 | 827 | 854 | 802 | 768 | 841 | 802 | 845 | 770 | 844 | 773 | 845 | 849 | 804 | ||||
| QCISD(T) | 786 | 744 | 841 | 778 | 739 | 823 | 778 | 828 | 747 | 829 | 746 | 829 | 834 | 781 | 829 | |||||||||||
| QCISD(T)=FULL | 789 | 788 | 847 | 740 | 828 | 846 | 781 | 835 | 851 | 748 | 834 | 748 | 832 | 784 | 840 | |||||||||||
| Coupled Cluster | CCD | 1141 | 942 | 1155 | 832 | 832 | 823 | 805 | 805 | 810 | 825 | 830 | 826 | 824 | 826 | 824 | 792 | 818 | 820 | 820 | 819 | 826 | 825 | |||
| CCSD | 811 | 811 | 811 | 775 | 775 | 832 | 863 | 808 | 770 | 846 | 861 | 807 | 852 | 865 | 773 | 851 | 775 | 852 | 857 | 809 | 854 | |||||
| CCSD=FULL | 814 | 844 | 870 | 811 | 771 | 851 | 868 | 809 | 859 | 874 | 776 | 856 | 779 | 856 | 862 | 812 | 864 | |||||||||
| CCSD(T) | 797 | 797 | 798 | 757 | 757 | 821 | 851 | 793 | 754 | 833 | 849 | 793 | 839 | 853 | 758 | 838 | 760 | 840 | 844 | 795 | 840 | |||||
| CCSD(T)=FULL | 800 | 857 | 795 | 755 | 837 | 856 | 795 | 845 | 860 | 760 | 844 | 762 | 843 | 848 | 798 | 850 | ||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | dnf | 841R | 1R | 836R | 2R | dnf | 846R | ||
| ROHF | 870 | |||||||||
| density functional | BLYP | 813R | ||||||||
| B1B95 | 762 | 876 | 903R | |||||||
| B3LYP | 737R | 827R | 736R | 828R | 713R | 706R | 857R | |||
| B3LYPultrafine | 857R | |||||||||
| B3PW91 | 887R | |||||||||
| mPW1PW91 | 894R | |||||||||
| M06-2X | 905R | |||||||||
| PBEPBE | 862R | |||||||||
| PBEPBEultrafine | 862R | |||||||||
| PBE1PBE | 900R | |||||||||
| HSEh1PBE | 894R | |||||||||
| TPSSh | 859R | |||||||||
| wB97X-D | 764R | 888R | 765R | 888R | 726R | 730R | 905R | |||
| B97D3 | 848R | |||||||||
| Moller Plesset perturbation | MP2 | 1291R | 872R | 1283R | 868R | 1276R | 1264R | 847R | ||
| MP2=FULL | 850R | |||||||||
| ROMP2 | 794 | |||||||||
| B2PLYP | 876R | |||||||||
| B2PLYP=FULL | 878R | |||||||||
| B2PLYP=FULLultrafine | 878R | |||||||||
| Configuration interaction | CID | 837 | ||||||||
| CISD | 848 | |||||||||
| Quadratic configuration interaction | QCISD | 849 | ||||||||
| QCISD(T) | 833 | |||||||||
| QCISD(T)=FULL | 836 | |||||||||
| Coupled Cluster | CCD | 821 | ||||||||
| CCSD | 856 | |||||||||
| CCSD=FULL | 860 | |||||||||
| CCSD(T) | 843 | |||||||||
| CCSD(T)=FULL | 846 |
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