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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 | 823 |
---|---|---|
PM3 | 609 | |
PM6 | 34 | |
composite | G2 | 774 |
G3 | 774 | |
G3B3 | 614 | |
G4 | 620 | |
CBS-Q | 774 |
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-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 923 | 756 | 756 | 762 | 774 | 774 | 764 | 763 | 763 | 771 | 766 | 762 | 760 | 763 | 759 | 760 | 762 | 7 | ||
ROHF | 29 | 29 | 38 | 38 | 38 | dnf | 235 | dnf | dnf | dnf | dnf | 5 | dnf | ||||||||
density functional | LSDA | 843 | 656 | 656 | 659 | 670 | 670 | 664 | 671 | 671 | 675 | 685 | 662 | 669 | 659 | 668 | |||||
BLYP | 773 | 626 | 626 | 628 | 636 | 636 | 634 | 635 | 635 | 641 | 644 | 634 | 634 | ||||||||
B1B95 | 769 | 604 | 604 | 604 | 619 | 619 | 614 | 614 | 614 | 623 | 635 | 614 | 612 | 611 | 611 | ||||||
B3LYP | 772 | 598 | 598 | 598 | 614 | 614 | 610 | 613 | 613 | 620 | 633 | 606 | 614 | 616 | 605 | 613 | 616 | ||||
B3LYPultrafine | 597 | 614 | 614 | 610 | 613 | 633 | 605 | 614 | 605 | 613 | |||||||||||
B3PW91 | 786 | 602 | 602 | 604 | 620 | 620 | 616 | 617 | 617 | 624 | 641 | 613 | 617 | ||||||||
mPW1PW91 | 785 | 595 | 595 | 598 | 615 | 615 | 611 | 612 | 612 | 619 | 636 | 608 | 612 | 606 | 611 | ||||||
M06-2X | 756 | 541 | 541 | 584 | 598 | 598 | 595 | 590 | 590 | 600 | 586R | 618 | 587 | 588 | 587 | 588 | |||||
PBEPBE | 798 | 636 | 636 | 635 | 645 | 645 | 640 | 643 | 643 | 649 | 658 | 638 | 643 | 636 | 641 | ||||||
PBEPBEultrafine | 634 | 644 | 644 | 639 | 642 | 657 | 637 | 642 | 636 | 640 | |||||||||||
PBE1PBE | 791 | 600 | 600 | 602 | 619 | 619 | 615 | 616 | 616 | 624 | 640 | 612 | 616 | 610 | 615 | ||||||
HSEh1PBE | 788 | 598 | 598 | 602 | 618 | 618 | 615 | 615 | 622 | 638 | 611 | 615 | 609 | 613 | |||||||
TPSSh | 589 | 589 | 599 | 618 | 618 | 615 | 614 | 641 | 611 | 616 | 609 | 614 | |||||||||
wB97X-D | 539 | 567 | 561 | 564 | 596 | 561 | 564 | 562 | |||||||||||||
B97D3 | 588 | 627 | 618 | 620 | 623 | 639 | 620 | 620 | 622R | ||||||||||||
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-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 884 | 582 | 582 | 586 | 699 | 690 | 678 | 711 | 682 | 664 | 698 | 713 | 665 | 700 | 714 | |||||
MP2=FULL | 886 | 582 | 582 | 587 | 705 | 705 | 696 | 682 | 682 | 725 | 686 | 669 | 747 | 732 | 670 | 761 | 737 | ||||
ROMP2 | 856 | 562 | 562 | 570 | 693 | 693 | 684 | 674 | 674 | 706 | 685 | 663 | 693 | 661 | |||||||
MP3 | 722 | 704 | 683 | 678 | 702 | ||||||||||||||||
MP3=FULL | 726 | 708 | 686 | 683 | 753 | ||||||||||||||||
MP4 | 651 | 749 | 708 | 697 | 697 | 719 | 688 | 719 | |||||||||||||
MP4=FULL | 651 | 753 | 711 | 700 | 766 | 693 | 777 | ||||||||||||||
B2PLYP | 841 | 620 | 620 | 625 | 656 | 656 | 648 | 646 | 646 | 699 | 662 | 638 | 648 | 635 | 648 | ||||||
B2PLYP=FULL | 841 | 620 | 620 | 625 | 657 | 657 | 649 | 647 | 647 | 702 | 663 | 639 | 661 | 637 | 663 | ||||||
B2PLYP=FULLultrafine | 709R | 639R | 661R | 663 | |||||||||||||||||
Configuration interaction | CID | 492 | 492 | 493 | 607 | 577 | |||||||||||||||
CISD | 535 | 622 | 626 | 622 | 589 | ||||||||||||||||
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-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 539 | 539 | 547 | 626 | 626 | 612 | 594 | 594 | 624 | 594 | 589 | 603 | 581 | 602 | ||||||
QCISD(T) | 670 | 633 | 629 | 646 | 621 | 645 | |||||||||||||||
QCISD(T)=FULL | 674 | 660 | 633 | 689 | 670 | 625 | 700 | 673 | |||||||||||||
QCISD(TQ) | 674 | 660 | 636 | 648 | 653 | 626 | 646 | 653 | |||||||||||||
QCISD(TQ)=FULL | 677 | 663 | 639 | 689 | 670 | 630 | 697 | 674 | |||||||||||||
Coupled Cluster | CCD | 498 | 498 | 497 | 618 | 618 | 605 | 589 | 589 | 627 | 581 | 581 | 607 | 575 | 608 | ||||||
CCSD | 615 | 584 | 579 | 596 | 605 | 572 | 595 | 604 | |||||||||||||
CCSD=FULL | 619 | 587 | 583 | 647 | 624 | 576 | 661 | 628 | |||||||||||||
CCSD(T) | 666 | 628 | 625 | 642 | 651 | 617 | 641 | 650 | 645 | ||||||||||||
CCSD(T)=FULL | 669 | 633 | 629 | 687 | 668 | 622 | 698 | 671 | 648 | ||||||||||||
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-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 746 | 755 | 735 | 751 | 743 | 741 | 8 | ||
density functional | B3LYP | 545 | 567 | 544 | 565 | 577 | 576 | 603 | ||
PBEPBE | 632 | |||||||||
Moller Plesset perturbation | MP2 | 684 | 633 | 539 | 674 | 535 | 538 | 675 |
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