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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 | 772 |
---|---|---|
PM6 | 658 | |
composite | G2 | 816 |
G3 | 816 | |
G3B3 | 736 | |
G3MP2 | 816R | |
G4 | 743 | |
CBS-Q | 816 | |
molecular mechanics | DREIDING | 1052 |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 978R | 721R | 835R | 723R | 816R | 816R | 813R | 814R | 814R | 818R | 816R | 814R | 812R | 815R | 816R | 800R | 812R | 815R | 818 | 815R | 800R | 812R |
density functional | LSDA | 867 | 659 | 754 | 661 | 732 | 732 | 731 | 734 | 734 | 740 | 730 | 740 | 725 | 742R | ||||||||
BLYP | 837R | 626R | 719R | 628R | 696R | 696R | 694R | 694R | 694R | 704R | 707R | 698R | 696R | 704R | 691R | 702R | 706R | 691R | 702R | ||||
B1B95 | 901R | 783R | 783R | 685R | 763R | 763R | 762R | 763R | 763R | 767R | 768R | 764R | 759R | 766R | 754R | 764R | 767R | 753R | 764R | ||||
B3LYP | 878R | 661R | 758R | 662R | 736R | 736R | 734R | 735R | 735R | 743R | 745R | 738R | 735R | 743R | 744R | 729R | 741R | 744R | 746 | 744R | 729R | 741R | |
B3LYPultrafine | 661R | 736R | 736R | 734R | 735R | 743R | 745R | 738R | 735R | 743R | 729R | 741R | 744R | 729R | 741R | ||||||||
B3PW91 | 887R | 670 | 768 | 673 | 749 | 749 | 747 | 749 | 749R | 755R | 756R | 750R | 746 | 754 | 740R | 752R | 755R | 740R | 752R | ||||
mPW1PW91 | 897R | 678R | 776R | 681R | 758R | 758R | 757R | 758R | 758R | 764R | 765R | 759R | 756R | 763R | 749R | 761R | 764R | 748R | 761R | ||||
M06-2X | 924R | 701R | 797R | 694R | 774R | 774R | 772R | 773R | 773R | 776R | 777R | 775R | 773R | 776R | 764R | 774R | 777R | 764R | 773R | ||||
PBEPBE | 853R | 641R | 735R | 645R | 715R | 715R | 714R | 714R | 714R | 722R | 724R | 717R | 714R | 721R | 708R | 720R | 726 | 723R | 708R | 720R | |||
PBEPBEultrafine | 641R | 715R | 715R | 714R | 714R | 722R | 724R | 717R | 714R | 721R | 708R | 720R | 723R | 708R | 720R | ||||||||
PBE1PBE | 900R | 777R | 777R | 681R | 759R | 759R | 757R | 758R | 758R | 764R | 765R | 760R | 756R | 763R | 749R | 761R | 764R | 749R | 761R | ||||
HSEh1PBE | 897R | 674R | 774R | 678R | 755R | 755R | 754R | 755R | 755R | 761R | 762R | 756R | 753R | 760R | 746R | 758R | 761R | 746R | 758R | ||||
TPSSh | 878R | 659R | 758R | 665R | 742R | 742R | 740R | 742R | 742R | 747R | 749R | 744R | 739R | 746R | 748R | 733R | 745R | 747R | 748R | 733R | 745R | ||
wB97X-D | 924R | 695R | 795R | 700R | 779R | 779R | 777R | 779R | 779R | 782R | 784R | 778R | 775R | 780R | 782R | 766R | 778R | 782R | 782R | 766R | 778R | ||
B97D3 | 839R | 629R | 727R | 634R | 707R | 707R | 705R | 705R | 705R | 715R | 717R | 709R | 707R | 714R | 717R | 702R | 713R | 716R | 716R | 702R | 713R | ||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 871R | 623R | 775R | 634R | 755R | 755R | 753R | 753R | 753R | 749R | 751R | 751R | 742R | 749R | 753R | 725R | 744R | 751R | 752 | 747R | 725R | 744R |
MP2=FULL | 872R | 622R | 776R | 634R | 757R | 757R | 755R | 753R | 753R | 756R | 753R | 750R | 744R | 755R | 755R | 727R | 753R | 754R | 760 | 757R | 727R | 753R | |
MP3 | 795 | 795 | 780 | ||||||||||||||||||||
MP3=FULL | 796 | 793 | 789 | ||||||||||||||||||||
MP4 | 701 | 699 | 712 | 712 | |||||||||||||||||||
MP4=FULL | 723 | ||||||||||||||||||||||
B2PLYP | 852R | 628R | 755R | 633R | 733R | 733R | 731R | 731R | 731R | 737R | 739R | 733R | 728R | 736R | 719R | 734R | 737R | 718R | 734R | ||||
B2PLYP=FULL | 852R | 628R | 755R | 633R | 734R | 734R | 731R | 731R | 731R | 739R | 740R | 733R | 729R | 738R | 719R | 736R | 740R | 719R | 736R | ||||
B2PLYP=FULLultrafine | 852R | 628R | 755R | 633R | 734R | 734R | 731R | 731R | 731R | 739R | 740R | 733R | 729R | 739R | 719R | 736R | 740R | 719R | 736R | ||||
Configuration interaction | CID | 678 | 816 | 681 | 797 | 796 | 794 | 784 | 792 | 791 | 769 | 788 | |||||||||||
CISD | 657 | 804 | 661 | 784 | 784 | 787 | 774 | 785 | 784 | 760 | 782 | ||||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 591 | 768 | 592 | 745 | 745 | 744 | 745 | 745 | 751 | 755 | 742 | 735 | 753 | 723 | 749 | 756 | 753 | 722 | 749 | |||
QCISD(T) | 729 | 726 | 732 | 723 | 714 | 729 | 701 | 726 | 730 | 701 | 726 | ||||||||||||
QCISD(T)=FULL | 732 | 729 | 735 | 717 | 737 | 741 | 704 | 737 | 741 | 741 | 704 | 736 | |||||||||||
Coupled Cluster | CCD | 665 | 807 | 669 | 787 | 787 | 784 | 785 | 785 | 780 | 782 | 782 | 774 | 780 | 756 | 775 | 778 | 756 | 775 | ||||
CCSD | 771 | 771 | 769 | 769 | 769 | 768 | 770 | 766 | 758 | 768 | 776 | 743 | 765 | 774 | 767 | 743 | 765 | ||||||
CCSD=FULL | 773 | 774 | 773 | 766 | 761 | 775 | 778 | 745 | 774 | 777 | 778 | 746 | 774 | ||||||||||
CCSD(T) | 613 | 741 | 741 | 739 | 738 | 739 | 738 | 744 | 735 | 726 | 738 | 747 | 712 | 734 | 746 | 742 | 738 | 712 | 735 | ||||
CCSD(T)=FULL | 850 | 744 | 744 | 739 | 739 | 744 | 735 | 729 | 746 | 749 | 715 | 745 | 749 | 749 | 715 | 745 | |||||||
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 | 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 | 712R | 811R | 710R | 805R | 726R | 720R | 819R | ||
density functional | BLYP | 709R | ||||||||
B1B95 | 657 | 740 | 770R | |||||||
B3LYP | 647R | 731R | 648R | 728R | 656R | 653R | 748R | |||
B3LYPultrafine | 748R | |||||||||
B3PW91 | 758R | |||||||||
mPW1PW91 | 767R | |||||||||
M06-2X | 780R | |||||||||
PBEPBE | 726R | |||||||||
PBEPBEultrafine | 726R | |||||||||
PBE1PBE | 767R | |||||||||
HSEh1PBE | 764R | |||||||||
TPSSh | 751R | |||||||||
wB97X-D | 691R | 766R | 690R | 763R | 702R | 691R | 785R | |||
B97D3 | 719R | |||||||||
Moller Plesset perturbation | MP2 | 626R | 745R | 624R | 742R | 633R | 622R | 755R | ||
MP2=FULL | 758R | |||||||||
B2PLYP | 742R | |||||||||
B2PLYP=FULL | 743R | |||||||||
B2PLYP=FULLultrafine | 743R | |||||||||
Configuration interaction | CID | 797 | ||||||||
CISD | 790 | |||||||||
Quadratic configuration interaction | QCISD | 759 | ||||||||
QCISD(T) | 737 | |||||||||
QCISD(T)=FULL | 739 | |||||||||
Coupled Cluster | CCD | 785 | ||||||||
CCSD | 774 | |||||||||
CCSD=FULL | 777 | |||||||||
CCSD(T) | 745 | |||||||||
CCSD(T)=FULL | 748 |
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