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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 | 835 |
---|---|---|
PM3 | 482 | |
PM6 | 769 | |
composite | G2 | 649 |
G3 | 649 | |
G3B3 | 593 | |
G4 | 595 | |
CBS-Q | 632 |
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 814 | 628 | 692 | 595 | 649 | 649 | 665 | 645 | 645 | 629 | 702 | 675 | 643 | 621 | 630 | 634 | 620 | 639 | 632 | 632 | |
ROHF | 537 | 587 | 539 | 592 | 592 | 568 | 573 | 573 | 564 | 559 | 562 | 563 | 549 | 560 | 562 | 563 | 561 | |||||
density functional | LSDA | 867 | 639 | 639 | 595 | 627 | 627 | 620 | 625 | 625 | 629 | 621 | 612 | 622 | 611 | 622 | 623 | 623 | ||||
BLYP | 812 | 556 | 592 | 543 | 577 | 577 | 568 | 573 | 573 | 581 | 570 | 563 | 573 | 561 | 573 | 575 | 574 | |||||
B1B95 | 859 | 633 | 569 | 616 | 616 | dnf | 609 | 609 | 613 | 605 | 597 | 601 | 593 | 600 | 602 | 601 | ||||||
B3LYP | 834 | 564 | 606 | 553 | 593 | 593 | 583 | 587 | 587 | 595 | 583 | 576 | 585 | 587 | 573 | 584 | 586 | 586 | 585 | |||
B3LYPultrafine | 562 | 592 | 592 | 582 | 586 | 582 | 574 | 584 | 571 | 583 | 585 | 585 | ||||||||||
B3PW91 | 857 | 587 | 632 | 578 | 617 | 617 | 609 | 612 | 612 | 616 | 608 | 599 | 607 | 596 | 606 | 609 | 608 | |||||
mPW1PW91 | 865 | 596 | 643 | 589 | 628 | 628 | 619 | 622 | 622 | 626 | 618 | 609 | 616 | 605 | 615 | 618 | 617 | |||||
M06-2X | 859 | 552 | 613 | 550 | 608 | 608 | 593 | 599 | 599 | 607 | 588R | 593 | 583 | 591 | 577 | 591 | 592 | 592 | ||||
PBEPBE | 845 | 582 | 620 | 571 | 606 | 606 | 599 | 603 | 603 | 607 | 600 | 593 | 601 | 591 | 600 | 602 | 601 | |||||
PBEPBEultrafine | 582 | 606 | 606 | 598 | 602 | 599 | 592 | 600 | 590 | 599 | 602 | 601 | ||||||||||
PBE1PBE | 869 | 643 | 589 | 629 | 629 | 619 | 622 | 622 | 627 | 618 | 609 | 616 | 605 | 615 | 618 | 617 | ||||||
HSEh1PBE | 866 | 593 | 639 | 586 | 626 | 626 | 617 | 620 | 620 | 625 | 616 | 607 | 615 | 604 | 614 | 616 | 615 | |||||
TPSSh | 590 | 640 | 589 | 626 | 626 | 618 | 621 | 617 | 608 | 616 | 605 | 615 | 618 | 617 | ||||||||
wB97X-D | 870 | 611 | 646 | 593 | 652 | 652 | 636 | 640 | 640 | 646 | 639 | 616 | 631 | 633 | 611 | 630 | 633 | 635 | 634 | |||
B97D3 | 584 | 584R | ||||||||||||||||||||
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 884 | 707 | 762 | 671 | 760 | 760 | 788 | 780 | 780 | 765 | 826 | 805 | 783 | 766 | 773 | 777 | 765 | 782 | 776 | ||
MP2=FULL | 887 | 709 | 767 | 673 | 762 | 762 | 789 | 781 | 781 | 758 | 828 | 805 | 771 | 763 | 773 | 763 | 767 | 768 | 761 | |||
ROMP2 | 850 | 627 | 548 | 625 | 625 | 612 | 614 | 614 | 623 | 606 | 595 | 607 | 585 | 608 | 605 | |||||||
MP3 | 773 | 807 | 848 | 829 | 793 | 791 | 785 | |||||||||||||||
MP3=FULL | 727 | 799 | 685 | 775 | 775 | 807 | 796 | 796 | 764 | 850 | 828 | 778 | 793 | 768 | 775 | 765 | ||||||
MP4 | 744 | 772 | 793 | 848 | 830 | 788 | 794 | 780 | 786 | 780 | ||||||||||||
MP4=FULL | 744 | 772 | 792 | 829 | 771 | 791 | 762 | 768 | 759 | |||||||||||||
B2PLYP | 849 | 553 | 609 | 544 | 596 | 596 | 585 | 586 | 586 | 591 | 582 | 571 | 578 | 564 | 576 | 579 | 578 | |||||
B2PLYP=FULL | 850 | 553 | 609 | 544 | 597 | 597 | 578 | 586 | 586 | 593 | 582 | 572 | 581 | 566 | 581 | 581 | 581 | |||||
B2PLYP=FULLultrafine | 849 | 552 | 608 | 543 | 596R | 596 | 585 | 585 | 585 | 593 | 581 | 571R | 580R | 565 | 580 | 581 | 581 | |||||
Configuration interaction | CID | 716 | 800 | 671 | 761 | 780 | 774 | 767 | ||||||||||||||
CISD | 691 | 778 | 650 | 731 | 746 | 739 | 732 | |||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 663 | 752 | 626 | 700 | 700 | 731 | 709 | 709 | 682 | 783 | 767 | 698 | 713 | 690 | 696 | 688 | |||||
QCISD(T) | 646 | 648 | 700 | 571 | 589 | 646 | 631 | 634 | 630 | |||||||||||||
QCISD(T)=FULL | 649 | 654 | 574 | 634 | 667 | 641 | 635 | 676 | 634 | 635 | ||||||||||||
QCISD(TQ) | 613 | 586 | 565 | 584 | 593 | 514 | 574 | |||||||||||||||
QCISD(TQ)=FULL | 618 | 593 | 570 | 598 | 653 | 529 | 606 | 664 | ||||||||||||||
Coupled Cluster | CCD | 718 | 806 | 672 | 766 | 766 | 801 | 787 | 787 | 760 | 847 | 828 | 783 | 790 | 776 | 781 | 774 | |||||
CCSD | 683 | 666 | 765 | 753 | 680 | 658 | 696 | 672 | 658 | 677 | 670 | |||||||||||
CCSD=FULL | 685 | 663 | 767 | 747 | 667 | 676 | 689 | 660 | 682 | 664 | 658 | |||||||||||
CCSD(T) | 643 | 643 | 641 | 690 | 572 | 588 | 625 | 562 | 626 | 624 | 630 | 625 | ||||||||||
CCSD(T)=FULL | 645 | 690 | 575 | 631 | 665 | 631 | 631 | 674 | 632 | 633 | ||||||||||||
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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 635 | 895 | 614 | 693 | 606 | 610 | 634 | ||
density functional | B3LYP | 532 | 569 | 531 | 569 | 546 | 550 | 588 | ||
PBEPBE | 603 | |||||||||
wB97X-D | 549 | 568 | 550 | 465 | 565 | 581 | ||||
Moller Plesset perturbation | MP2 | 746 | 893 | 713 | 815 | 701 | 597 | 778 |
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