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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 | 1117 |
|---|---|---|
| PM6 | 930 | |
| composite | G2 | 864 |
| G3 | 864 | |
| G3B3 | 823 | |
| G3MP2 | 864R | |
| G4 | 826 | |
| CBS-Q | 852 | |
| molecular mechanics | DREIDING | 860 |
| 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 | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 981R | 884R | 941R | 786R | 864R | 864R | 813R | 833R | 833R | 866R | 818R | 807R | 808R | 824R | 842R | 797R | 822R | 838R | 830 | 828R | 806 | 828 | 795R | 823R |
| density functional | LSDA | 931 | 818 | 899 | 749 | 827 | 827 | 764 | 797 | 797 | 836 | 789 | 778 | 738 | 775 | ||||||||||
| BLYP | 902R | 791R | 865R | 720R | 795R | 795R | 722R | 759R | 759R | 802R | 726R | 719R | 759R | 740R | 698R | 725R | 728 | 698R | 727R | ||||||
| B1B95 | 940R | 888R | 888R | 757R | 831R | 831R | 772R | 802R | 802R | 832R | 772R | 767R | 793R | 786R | 749R | 778R | 780 | 747R | 780R | ||||||
| B3LYP | 932R | 826R | 897R | 747R | 823R | 823R | 754R | 788R | 788R | 828R | 758R | 750R | 781R | 770R | 778R | 732R | 758R | 771R | 775 | 763 | 779 | 730R | 760R | ||
| B3LYPultrafine | 826R | 823R | 823R | 754R | 788R | 828R | 758R | 750R | 781R | 770R | 732R | 758R | 763 | 730R | 760R | ||||||||||
| B3PW91 | 931R | 822 | 892 | 745 | 822 | 822 | 761 | 790 | 790R | 825R | 764R | 756R | 779 | 774 | 737R | 765R | 769 | 736R | 766R | ||||||
| mPW1PW91 | 939R | 831R | 901R | 752R | 830R | 830R | 768R | 798R | 798R | 832R | 771R | 764R | 785R | 781R | 745R | 773R | 778 | 743R | 774R | ||||||
| M06-2X | 953R | 859R | 929R | 772R | 847R | 847R | 789R | 814R | 814R | 852R | 793R | 780R | 797R | 800R | 766R | 794R | 799 | 763R | 795R | ||||||
| PBEPBE | 906R | 793R | 867R | 721R | 800R | 800R | 731R | 766R | 766R | 804R | 735R | 729R | 761R | 748R | 707R | 735R | 753 | 739 | 706R | 737R | |||||
| PBEPBEultrafine | 793R | 800R | 800R | 731R | 766R | 804R | 735R | 729R | 761R | 748R | 707R | 735R | 739 | 706R | 737R | ||||||||||
| PBE1PBE | 940R | 902R | 902R | 753R | 830R | 830R | 768R | 799R | 799R | 832R | 771R | 765R | 786R | 782R | 745R | 773R | 778 | 743R | 774R | ||||||
| HSEh1PBE | 939R | 830R | 899R | 752R | 829R | 829R | 767R | 797R | 797R | 831R | 770R | 763R | 786R | 780R | 744R | 772R | 776 | 742R | 773R | ||||||
| TPSSh | 929R | 819R | 889R | 741R | 821R | 821R | 759R | 788R | 788R | 822R | 760R | 754R | 777R | 771R | 783R | 735R | 762R | 777R | 767 | 733R | 764R | ||||
| wB97X-D | 953R | 840R | 910R | 753R | 833R | 833R | 771R | 811R | 811R | 836R | 781R | 776R | 782R | 783R | 798R | 745R | 768R | 792R | 781 | 742R | 770R | ||||
| B97D3 | 894R | 783R | 851R | 719R | 787R | 787R | 731R | 758R | 758R | 791R | 727R | 726R | 758R | 743R | 750R | 710R | 734R | 744R | 734 | 709R | 736R | ||||
| 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 | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 979R | 856R | 931R | 759R | 840R | 840R | 764R | 818R | 818R | 841R | 768R | 769R | 792R | 788R | 794R | 742R | 769R | 785R | 790 | 773R | 790 | 790 | 738R | 770R |
| MP2=FULL | 980R | 856R | 932R | 758R | 839R | 839R | 767R | 819R | 819R | 845R | 769R | 767R | 794R | 787R | 830R | 741R | 777R | 831R | 790 | 773R | 788 | 789 | 740R | 790R | |
| MP3 | 851 | 851 | 803 | ||||||||||||||||||||||
| MP3=FULL | 849 | 791 | 803 | ||||||||||||||||||||||
| MP4 | 829 | 809 | 781 | 764 | |||||||||||||||||||||
| MP4=FULL | 764 | ||||||||||||||||||||||||
| B2PLYP | 950R | 837R | 911R | 752R | 831R | 831R | 759R | 800R | 800R | 834R | 763R | 759R | 785R | 779R | 737R | 764R | 768R | 735R | 765R | ||||||
| B2PLYP=FULL | 950R | 838R | 911R | 752R | 830R | 830R | 760R | 801R | 801R | 835R | 764R | 759R | 786R | 778R | 737R | 767R | 768R | 735R | 770R | ||||||
| B2PLYP=FULLultrafine | 950R | 838R | 911R | 752R | 830R | 830R | 760R | 801R | 801R | 835R | 764R | 759R | 786R | 779R | 737R | 767R | 768R | 735R | 770R | ||||||
| Configuration interaction | CID | 864 | 936 | 764 | 851 | 830 | 794 | 801 | 809 | 803 | 765 | 799 | |||||||||||||
| CISD | 857 | 930 | 760 | 848 | 826 | 790 | 797 | 806 | 799 | 760 | 795 | ||||||||||||||
| 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 | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 845 | 921 | 748 | 836 | 836 | 770 | 817 | 817 | 842 | 777 | 775 | 788 | 795 | 748 | 781 | 799 | 785 | 745 | 782 | |||||
| QCISD(T) | 836 | 814 | 774 | 771 | 786 | 787 | 745 | 774 | 778 | 741 | 775 | ||||||||||||||
| QCISD(T)=FULL | 835 | 772 | 774 | 788 | 790 | 837 | 744 | 782 | 838 | 779 | 742 | 795 | |||||||||||||
| Coupled Cluster | CCD | 860 | 935 | 760 | 846 | 846 | 781 | 826 | 825 | 852 | 787 | 784 | 799 | 803 | 760 | 790 | 795 | 797 | 807 | 758 | 791 | ||||
| CCSD | 842 | 842 | 777 | 821 | 820 | 848 | 783 | 780 | 794 | 799 | 812 | 756 | 787 | 805 | 791 | 753 | 787 | ||||||||
| CCSD=FULL | 841 | 852 | 786 | 778 | 795 | 800 | 848 | 754 | 795 | 850 | 792 | 754 | 808 | ||||||||||||
| CCSD(T) | 843 | 837 | 837 | 769 | 816 | 817 | 842 | 773 | 774 | 788 | 792 | 802 | 747 | 777 | 794 | 795 | 781 | 787 | 796 | 744 | 777 | ||||
| CCSD(T)=FULL | 836 | 776 | 772 | 790 | 793 | 839 | 746 | 784 | 840 | 781 | 785 | 795 | 745 | 796 | |||||||||||
| 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 | aug-cc-pV(T+d)Z | cc-pCVDZ | 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 | 708R | 784R | 697R | 783R | 742R | 758R | 834R | ||
| density functional | BLYP | 738R | ||||||||
| B1B95 | 688 | 760 | 783R | |||||||
| B3LYP | 688R | 760R | 671R | 747R | 707R | 723R | 771R | |||
| B3LYPultrafine | 771R | |||||||||
| B3PW91 | 776R | |||||||||
| mPW1PW91 | 785R | |||||||||
| M06-2X | 806R | |||||||||
| PBEPBE | 748R | |||||||||
| PBEPBEultrafine | 748R | |||||||||
| PBE1PBE | 785R | |||||||||
| HSEh1PBE | 783R | |||||||||
| TPSSh | 774R | |||||||||
| wB97X-D | 694R | 767R | 677R | 755R | 716R | 737R | 794R | |||
| B97D3 | 739R | |||||||||
| Moller Plesset perturbation | MP2 | 681R | 748R | 666R | 746R | 705R | 724R | 789R | ||
| MP2=FULL | 788R | |||||||||
| B2PLYP | 780R | |||||||||
| B2PLYP=FULL | 780R | |||||||||
| B2PLYP=FULLultrafine | 780R | |||||||||
| Configuration interaction | CID | 815 | ||||||||
| CISD | 812 | |||||||||
| Quadratic configuration interaction | QCISD | 800 | ||||||||
| QCISD(T) | 794 | |||||||||
| QCISD(T)=FULL | 794 | |||||||||
| Coupled Cluster | CCD | 809 | ||||||||
| CCSD | 805 | |||||||||
| CCSD=FULL | 805 | |||||||||
| CCSD(T) | 797 | |||||||||
| CCSD(T)=FULL | 797 |
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