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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 | 836 |
---|---|---|
PM3 | 874R | |
PM6 | 741 | |
composite | G2 | 776R |
G3 | 773R | |
G3B3 | 682 | |
G3MP2 | 773R | |
G4 | 687 | |
CBS-Q | 772R |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 887R | 738R | 786R | 720R | 776R | 776R | 768R | 735R | 735R | 800R | 767R | 744R | 751R | 776R | 781R | 772R | 777R | 780R | 772R | 777R |
density functional | LSDA | 751 | 646 | 714 | 637 | 713 | 713 | 695 | 667 | 667 | 744 | 692 | 701 | 702 | |||||||
BLYP | 714R | 587 | 652 | 575 | 640 | 641 | 623 | 601 | 601 | 676 | 617R | 596R | 623 | 630 | 632 | 624R | 625R | 624R | |||
B1B95 | 782 | 647 | 712 | 644 | 715 | 709 | 696 | 669 | 669 | 736 | 694R | 670R | 689 | 708 | 709 | 701R | 701R | 701R | |||
B3LYP | 754 | 631 | 690 | 622 | 685 | 685 | 671 | 647 | 647 | 715 | 664R | 643 | 668 | 677 | 673R | 679 | 676 | 677 | 672R | 671R | |
B3LYPultrafine | 625R | 679R | 679R | 664R | 641R | 708R | 664R | 642R | 662R | 672R | 673R | 670 | 672R | 671R | |||||||
B3PW91 | 767R | 643 | 704 | 636 | 701 | 701 | 689 | 663 | 663 | 728 | 682R | 658R | 682 | 694 | 696 | 688R | 689R | 689R | |||
mPW1PW91 | 908 | 653 | 714 | 648 | 713 | 713 | 700 | 674 | 674 | 739 | 693R | 670R | 693 | 707 | 707 | 699R | 700R | 699R | |||
M06-2X | 833R | 695R | 749R | 690R | 734 | 743R | 731R | 703R | 703R | 767R | 727R | 701R | 722R | 731R | 735R | 730R | 735R | 731R | |||
PBEPBE | 730R | 609 | 675 | 598 | 668 | 668 | 652 | 628 | 628 | 699 | 655 | 622R | 648 | 659 | 660 | 651R | 652R | 651R | |||
PBEPBEultrafine | 599R | 660 | 660R | 645R | 621R | 692R | 644R | 622R | 642R | 653R | 652R | 651R | 652R | 651R | |||||||
PBE1PBE | 783R | 721R | 721R | 646R | 714 | 709R | 696R | 668R | 668R | 737R | 694R | 671R | 688R | 703R | 702R | 701R | 702R | 702R | |||
HSEh1PBE | 780R | 649R | 717R | 641R | 704R | 704R | 697 | 663R | 663R | 732R | 689R | 666R | 683R | 697R | 697R | 696R | 697R | 696R | |||
TPSSh | 757R | 627R | 698R | 623R | 690 | 686R | 678 | 647R | 647R | 713R | 672R | 650R | 667R | 682 | 681R | 680R | 678R | 680R | 680R | 679R | |
wB97X-D | 779R | 657R | 722R | 651R | 708R | 708R | 696R | 668R | 668R | 734R | 694R | 673R | 690R | 699R | 701R | 705R | 697R | 699R | 704R | 698R | |
B97D3 | 717R | 589R | 663R | 583R | 651R | 651R | 636R | 611R | 611R | 682R | 635R | 614R | 633R | 644R | 645R | 643R | 642R | 643R | 642R | 643R | |
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 785R | 620 | 697 | 600 | 685 | 685 | 663 | 644 | 644 | 723 | 678R | 643 | 663 | 692 | 697R | 681 | 692 | 695R | 681R | 694R |
MP2=FULL | 785 | 620 | 698 | 601 | 689 | 689 | 668 | 645 | 645 | 734 | 682R | 644R | 663 | 694 | 701R | 684R | 701R | 696R | 684R | 707R | |
MP3 | 688 | 688 | 695 | 657 | 666 | 704 | 699 | 713 | |||||||||||||
MP3=FULL | 610 | 688 | 608 | 691 | 691 | 685 | 653 | 653 | 740 | 699 | 658 | 666 | 706 | 701 | 719 | 702 | 726 | ||||
MP4 | 577 | 659 | 613 | 645 | 608 | 632 | 663 | 652 | 660 | 651 | 662 | ||||||||||
MP4=FULL | 577 | 663 | 614 | 650 | 633 | 666 | 655 | 670 | 655 | 678 | |||||||||||
B2PLYP | 774R | 623R | 694R | 610R | 684 | 680R | 665 | 639R | 639 | 712R | 665R | 639R | 660R | 680 | 672R | 674R | 671R | 675R | |||
B2PLYP=FULL | 774R | 626 | 694R | 610R | 685 | 681R | 665 | 640R | 640R | 715R | 667R | 639R | 660R | 678R | 673R | 678R | 672R | 680R | |||
B2PLYP=FULLultrafine | 774R | 623R | 694R | 610R | 681R | 681R | 662R | 640R | 640R | 715R | 667R | 639R | 660R | 678R | 673R | 678R | 672R | 680R | |||
Configuration interaction | CID | 622 | 709 | 619 | 710 | 674 | 674 | 719 | 690 | 733 | 721 | 741 | |||||||||
CISD | 610 | 701 | 605 | 703 | 668 | 668 | 713 | 682 | 729 | 714 | 736 | ||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 579 | 668 | 574 | 672 | 672 | 659 | 632 | 632 | 717 | 679 | 636 | 648 | 690 | 680 | 694 | 680 | 697 | |||
QCISD(T) | 654 | 609 | 655 | 613 | 624 | 667 | 659 | 671 | 661 | 673 | |||||||||||
QCISD(T)=FULL | 658 | 646 | 660 | 625 | 669 | 683 | 664 | 681 | 679 | 664 | 688 | ||||||||||
Coupled Cluster | CCD | 599 | 684 | 599 | 688 | 688 | 678 | 651 | 651 | 729 | 694 | 655 | 665 | 704 | 698 | 709 | 698 | 712 | |||
CCSD | 675 | 675 | 665 | 636 | 636 | 720 | 684 | 641 | 650 | 693 | 706 | 686 | 699 | 706 | 686 | 702 | |||||
CCSD=FULL | 680 | 733 | 689 | 642 | 651 | 696 | 710 | 689 | 709 | 708 | 689 | 716 | |||||||||
CCSD(T) | 654 | 654 | 642 | 609 | 609 | 699 | 657 | 614 | 623 | 667 | 680 | 662 | 672 | 679 | 662 | 675 | |||||
CCSD(T)=FULL | 658 | 662 | 615 | 624 | 670 | 684 | 665 | 682 | 680 | 665 | 691 | ||||||||||
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-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 | 692R | 699R | 689R | 701R | 775R | 776R | |||
ROHF | 775 | |||||||||
density functional | LSDA | 693R | ||||||||
BLYP | 626R | 622R | ||||||||
B1B95 | 623 | 701R | 700R | |||||||
B3LYP | 605 | 609 | 600 | 611 | 672R | 669R | ||||
B3LYPultrafine | 672R | 669R | ||||||||
B3PW91 | 688R | 687R | ||||||||
mPW1PW91 | 699R | 698R | ||||||||
M06-2X | 729R | 731R | ||||||||
PBEPBE | 653R | 649R | ||||||||
PBEPBEultrafine | 653R | 649R | ||||||||
PBE1PBE | 702R | 700R | ||||||||
HSEh1PBE | 697R | 695R | ||||||||
TPSSh | 679R | 678R | ||||||||
wB97X-D | 619R | 625R | 628R | 628R | 698R | 698R | ||||
B97D3 | 644R | 641R | ||||||||
Moller Plesset perturbation | MP2 | 579 | 586 | 579 | 587 | 692R | 693R | |||
MP2=FULL | 693R | 694R | ||||||||
ROMP2 | 692 | |||||||||
MP3 | 705 | 709 | ||||||||
MP3=FULL | 706 | 710 | ||||||||
MP4 | 663 | 663 | ||||||||
MP4=FULL | 665 | 665 | ||||||||
B2PLYP | 677R | 674R | ||||||||
B2PLYP=FULL | 678R | 674R | ||||||||
B2PLYP=FULLultrafine | 678R | 674R | ||||||||
Configuration interaction | CID | 734 | 740 | |||||||
CISD | 728 | 735 | ||||||||
Quadratic configuration interaction | QCISD | 690 | 693 | |||||||
QCISD(T) | 667 | 670 | ||||||||
QCISD(T)=FULL | 669 | 672 | ||||||||
Coupled Cluster | CCD | 704 | 708 | |||||||
CCSD | 693 | 697 | ||||||||
CCSD=FULL | 696 | 699 | ||||||||
CCSD(T) | 667 | 671 | ||||||||
CCSD(T)=FULL | 669 | 673 |
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