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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 | PM3 | 601 |
---|---|---|
PM6 | 737 | |
composite | G2 | 784 |
G3 | 762 | |
G3B3 | 705 | |
G4 | 717 | |
CBS-Q | 748 |
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 | 753 | 752 | 791 | 715 | 784 | 784 | 766 | 706 | 706 | 793 | 729 | 744 | 761 | 763 | 749 | 758 | 761 | 758 | |
ROHF | 755 | 792 | 720 | 784 | 784 | 766 | 706 | 706 | 728 | 744 | 760 | 762 | 748 | 757 | 760 | |||||
density functional | LSDA | 752 | 736 | 678 | 744 | 744 | 719 | 681 | 681 | 758 | 680 | 716 | 715 | 709 | 709 | |||||
BLYP | 714 | 617 | 675 | 620 | 677 | 677 | 649 | 626 | 626 | 698 | 613 | 655 | 650 | |||||||
B1B95 | 781 | 743 | 680 | 744 | 744 | 720 | 681 | 681 | 756 | 683 | 715 | 718 | 709 | 712 | ||||||
B3LYP | 755 | 662 | 718 | 659 | 718 | 718 | 691 | 660 | 660 | 734 | 656 | 692 | 691 | 690 | 684 | 684 | 687 | |||
B3LYPultrafine | 673 | 714 | 714 | 686 | 651 | 652 | 685 | 685 | 676 | 677 | ||||||||||
B3PW91 | 756 | 673 | 729 | 669 | 731 | 731 | 708 | 670 | 670 | 744 | 671 | 703 | 705 | |||||||
mPW1PW91 | 766 | 684 | 740 | 678 | 740 | 740 | 717 | 678 | 678 | 752 | 682 | 711 | 715 | 707 | 709 | |||||
M06-2X | 825 | 712 | 767 | 686 | 745 | 745 | 719 | 670 | 670 | 766 | 712R | 683 | 709 | 714 | 704 | 707 | ||||
PBEPBE | 722 | 636 | 696 | 639 | 699 | 699 | 673 | 645 | 645 | 717 | 637 | 675 | 673 | 668 | 666 | |||||
PBEPBEultrafine | 647 | 694 | 694 | 668 | 635 | 634 | 666 | 666 | 661 | 659 | ||||||||||
PBE1PBE | 769 | 741 | 679 | 742 | 742 | 719 | 679 | 679 | 754 | 683 | 713 | 717 | 708 | 711 | ||||||
HSEh1PBE | 766 | 680 | 737 | 676 | 739 | 739 | 677 | 677 | 751 | 680 | 710 | 712 | 705 | 706 | ||||||
TPSSh | 664 | 720 | 662 | 725 | 725 | 702 | 665 | 664 | 697 | 699 | 692 | 693 | ||||||||
wB97X-D | 759 | 752 | 732 | 678 | 693 | 732 | 722 | 716 | ||||||||||||
B97D3 | 623 | 690 | 666 | 633 | 654 | 630 | 667 | 660 | 652R | |||||||||||
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 | 930 | 700 | 743 | 691 | 726 | 726 | 690 | 656 | 746 | 660 | 695 | 711 | 708 | 688 | 704 | 708 | |||
MP2=FULL | 930 | 700 | 744 | 691 | 731 | 731 | 697 | 656 | 656 | 762 | 658 | 697 | 713 | 706 | 692 | 716 | 709 | |||
ROMP2 | 746 | 744 | 645 | 727 | 727 | 692 | 657 | 657 | 748 | 661 | 697 | 713 | 690 | |||||||
MP3 | 732 | 710 | 675 | 700 | 727 | |||||||||||||||
MP3=FULL | 736 | 716 | 674 | 701 | 729 | |||||||||||||||
MP4 | 677 | 704 | 633 | 633 | 674 | 689 | 663 | 678 | ||||||||||||
MP4=FULL | 677 | 710 | 634 | 676 | 691 | 668 | 691 | |||||||||||||
B2PLYP | 767 | 671 | 728 | 654 | 721 | 721 | 688 | 657 | 657 | 737 | 656 | 692 | 697 | 683 | 689 | |||||
B2PLYP=FULL | 767 | 671 | 729 | 655 | 722 | 722 | 691 | 657 | 657 | 741 | 656 | 693 | 697 | 684 | 692 | |||||
B2PLYP=FULLultrafine | 719R | 688R | 694R | 689 | ||||||||||||||||
Configuration interaction | CID | 696 | 747 | 680 | 742 | 672 | ||||||||||||||
CISD | 681 | 741 | 657 | 736 | 666 | |||||||||||||||
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 | 651 | 714 | 622 | 710 | 710 | 682 | 641 | 641 | 739 | 650 | 678 | 706 | 684 | 703 | |||||
QCISD(T) | 704 | 639 | 670 | 694 | 675 | 690 | ||||||||||||||
QCISD(T)=FULL | 710 | 683 | 672 | 697 | 696 | 679 | 703 | 699 | ||||||||||||
QCISD(TQ) | 710 | 686 | 674 | 699 | 702 | 684 | 698 | dnf | ||||||||||||
QCISD(TQ)=FULL | 715 | 692 | 675 | 701 | dnf | 688 | ||||||||||||||
Coupled Cluster | CCD | 687 | 736 | 675 | 729 | 729 | 704 | 659 | 659 | 754 | 670 | 697 | 723 | 702 | 721 | |||||
CCSD | 721 | 661 | 688 | 715 | 718 | 695 | 714 | 721 | ||||||||||||
CCSD=FULL | 726 | 660 | 689 | 717 | 718 | 699 | 726 | 723 | ||||||||||||
CCSD(T) | 707 | 643 | 673 | 698 | 699 | 679 | 694 | 701 | ||||||||||||
CCSD(T)=FULL | 712 | 642 | 675 | 700 | 700 | 683 | 706 | 703 | ||||||||||||
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 | 646 | 655 | 660 | 662 | 760 | ||||
density functional | B3LYP | 605 | 608 | 609 | 612 | 685 | ||||
PBEPBE | 665 | |||||||||
Moller Plesset perturbation | MP2 | 757 | 739 | 705 | 712 | 706 |
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