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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 | 782 |
---|---|---|
composite | CBS-Q | 767 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 866 | 861 | 861 | 744 | 791 | 791 | 735 | 760 | 760 | 793 | 721 | 742 | 741 | 737 | 732 | 735 | 735 | 735 | |
density functional | LSDA | 799 | 887 | 887 | 788 | 829 | 829 | 767 | 792 | 792 | 827 | 747 | 781 | 764 | 758 | 759 | ||||
BLYP | 776 | 831 | 831 | 736 | 769 | 769 | 700 | 736 | 736 | 768 | 690 | 725 | 705 | |||||||
B1B95 | 839 | 859 | 752 | 791 | 791 | 726 | 759 | 759 | 791 | 711 | 740 | 729 | 719 | 723 | ||||||
B3LYP | 804 | 852 | 852 | 750 | 787 | 787 | 721 | 755 | 755 | 787 | 707 | 739 | 723 | 719 | 715 | 716 | 716 | |||
B3LYPultrafine | 858 | 793 | 793 | 726 | 761 | 712 | 745 | 729 | 720 | 722 | ||||||||||
B3PW91 | 804 | 854 | 854 | 751 | 791 | 791 | 728 | 757 | 757 | 791 | 713 | 741 | 730 | |||||||
mPW1PW91 | 812 | 860 | 860 | 755 | 796 | 796 | 733 | 764 | 764 | 796 | 719 | 745 | 735 | 726 | 729 | |||||
M06-2X | 837 | 863 | 863 | 763 | 800 | 800 | 746 | 769 | 769 | 799 | 736R | 726 | 755 | 747 | 739 | 741 | ||||
PBEPBE | 780 | 842 | 842 | 744 | 780 | 780 | 717 | 748 | 748 | 780 | 702 | 733 | 720 | 710 | 712 | |||||
PBEPBEultrafine | 850 | 787 | 787 | 724 | 757 | 711 | 740 | 726 | 718 | 719 | ||||||||||
PBE1PBE | 814 | 864 | 758 | 798 | 798 | 735 | 767 | 767 | 798 | 722 | 748 | 738 | 728 | 732 | ||||||
HSEh1PBE | 815 | 864 | 864 | 759 | 798 | 798 | 767 | 767 | 798 | 721 | 749 | 738 | 728 | 731 | ||||||
TPSSh | 848 | 848 | 747 | 786 | 786 | 723 | 752 | 787 | 707 | 737 | 725 | 717 | 720 | |||||||
wB97X-D | 852 | 793 | 728 | 761 | 712 | 728 | 733 | 729 | ||||||||||||
B97D3 | 824 | 593 | 695 | 731 | 712 | 683 | 717 | 562 | 595R | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 859 | 866 | 866 | 745 | 783 | 783 | 714 | 765 | 765 | 782 | 713 | 741 | 729 | 720 | 711 | 714 | 715 | ||
MP2=FULL | 855 | 883 | 883 | 753 | 820 | 820 | 740 | 794 | 794 | 826 | 730 | 768 | 761 | 751 | 740 | 756 | 750 | |||
MP3 | 770 | 710 | 708 | 732 | 725 | |||||||||||||||
MP3=FULL | 810 | 739 | 728 | 763 | 758 | |||||||||||||||
MP4 | 858 | 775 | 759 | 711 | 735 | 727 | 706 | 711 | ||||||||||||
MP4=FULL | 877 | 815 | 797 | 764 | 763 | 735 | 756 | |||||||||||||
B2PLYP | 821 | 862 | 862 | 752 | 793 | 793 | 726 | 766 | 766 | 792 | 716 | 745 | 732 | 718 | 720 | |||||
B2PLYP=FULL | 820 | 866 | 866 | 754 | 802 | 802 | 732 | 771 | 771 | 804 | 721 | 752 | 741 | 728 | 733 | |||||
B2PLYP=FULLultrafine | 805R | 755R | 744R | 736 | ||||||||||||||||
Configuration interaction | CID | 850 | 850 | 733 | 771 | 747 | ||||||||||||||
CISD | 851 | 851 | 733 | 773 | 749 | |||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 844 | 844 | 725 | 763 | 763 | 701 | 734 | 734 | 767 | 701 | 722 | 719 | 698 | 706 | |||||
QCISD(T) | 766 | 703 | 725 | 722 | 700 | 707 | ||||||||||||||
QCISD(T)=FULL | 806 | 734 | 755 | 754 | 743 | 728 | 749 | 743 | ||||||||||||
QCISD(TQ) | 768 | 705 | 727 | 721 | 715 | 701 | 708 | |||||||||||||
QCISD(TQ)=FULL | 809 | 735 | dnf | 730 | ||||||||||||||||
Coupled Cluster | CCD | 848 | 848 | 729 | 765 | 765 | 704 | 736 | 736 | 769 | 703 | 726 | 722 | 701 | 709 | |||||
CCSD | 765 | 702 | 725 | 721 | 715 | 701 | 708 | 711 | ||||||||||||
CCSD=FULL | 806 | 721 | 756 | 753 | 743 | 731 | 750 | 744 | ||||||||||||
CCSD(T) | 767 | 704 | 727 | 722 | 715 | 701 | 708 | 711 | ||||||||||||
CCSD(T)=FULL | 807 | 722 | 757 | 755 | 744 | 730 | 750 | 744 | ||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 686 | 685 | 733 | 718 | 739 | ||||
density functional | B3LYP | 699 | 695 | 738 | 732 | 720 | ||||
PBEPBE | 715 | |||||||||
Moller Plesset perturbation | MP2 | 673 | 675 | 737 | 709 | 725 |
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