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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 | 678 |
---|---|---|
PM3 | 617 | |
PM6 | 621 | |
composite | G2 | 691 |
CBS-Q | 660 |
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 | 293 | 774 | 774 | 652 | 691 | 691 | 627 | 593 | 593 | 701 | 622 | 652 | 651 | 648 | 635 | 642 | 642 | 642 | |
ROHF | 1022 | 775 | 775 | 654 | 692 | 692 | 628 | 601 | 601 | 703 | 624 | 653 | 652 | 649 | 636 | 643 | 643 | |||
density functional | LSDA | 1029 | 843 | 843 | 661 | 704 | 704 | 607 | 518 | 518 | 728 | 616 | 648 | 643 | 631 | 634 | ||||
BLYP | 710 | 802 | 802 | 607 | 641 | 642 | 539 | 415 | 415 | 667 | 552 | 590 | 575 | 561 | 562 | |||||
B1B95 | 654 | 803 | 636 | 676 | 676 | 594 | 489 | 489 | 694 | 604 | 631 | 625 | 613 | 617 | ||||||
B3LYP | 516 | 807 | 807 | 625 | 662 | 662 | 574 | 451 | 451 | 683 | 583 | 619 | 608 | 603 | 595 | 597 | 596 | |||
B3LYPultrafine | 801 | 672 | 672 | 574 | 459 | 575 | 613 | 602 | 589 | 591 | ||||||||||
B3PW91 | 529 | 800 | 800 | 633 | 670 | 670 | 589 | 476 | 476 | 691 | 596 | 627 | 621 | 608 | 611 | |||||
mPW1PW91 | 611 | 802 | 802 | 638 | 676 | 676 | 596 | 489 | 489 | 696 | 603 | 634 | 628 | 615 | 619 | |||||
M06-2X | 1517 | 810 | 810 | 654 | 682 | 682 | 626 | 512 | 512 | 694 | 621R | 630 | 658 | 650 | 641 | 645 | ||||
PBEPBE | 603 | 803 | 803 | 619 | 655 | 655 | 559 | 442 | 442 | 680 | 572 | 605 | 595 | 580 | 583 | |||||
PBEPBEultrafine | 798 | 668 | 668 | 558 | 451 | 561 | 596 | 586 | 572 | 575 | ||||||||||
PBE1PBE | 618 | 804 | 638 | 677 | 677 | 596 | 487 | 487 | 697 | 602 | 633 | 628 | 614 | 618 | ||||||
HSEh1PBE | 616 | 806 | 806 | 637 | 675 | 675 | 594 | 486 | 486 | 696 | 602 | 633 | 627 | 614 | 617 | |||||
TPSSh | 545 | 804 | 804 | 636 | 672 | 672 | 590 | 472 | 472 | 694 | 597 | 628 | 620 | 617 | 608 | 611 | 610 | |||
wB97X-D | 623 | 800 | 800 | 660 | 692 | 692 | 591 | 463 | 463 | 704 | 608 | 651 | 647 | 639 | 627 | 628 | ||||
B97D3 | 759 | 606 | 533 | 385 | 539 | 545 | 559 | 555 | 541R | |||||||||||
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 | dnf | 781 | 781 | 645 | 696 | 696 | 610 | 581 | 581 | 716 | 611 | 653 | 648 | 643 | 623 | 630 | 633 | ||
MP2=FULL | dnf | 775 | 775 | 640 | 685 | 685 | 616 | 578 | 578 | 720 | 608 | 650 | 651 | 643 | 642 | 640 | 638 | |||
ROMP2 | 960 | 781 | 646 | 697 | 697 | 611 | 586 | 586 | 717 | 612 | 654 | 649 | 623 | |||||||
MP3 | 695 | 696 | 617 | 653 | 652 | |||||||||||||||
MP3=FULL | 773 | 773 | 642 | 689 | 689 | 625 | 587 | 587 | 715 | 613 | 650 | 652 | 644 | 647 | ||||||
MP4 | 769 | 691 | 583 | 608 | 646 | 645 | 615 | 624 | ||||||||||||
MP4=FULL | 764 | 683 | 581 | 647 | 651 | 636 | 637 | |||||||||||||
B2PLYP | 525 | 798 | 798 | 635 | 675 | 676 | 590 | 512 | 513 | 696 | 598 | 634 | 627 | 607 | 612 | |||||
B2PLYP=FULL | dnf | 797 | 797 | 633 | 672 | 672 | 591 | 511 | 511 | 697 | 597 | 633 | 627 | 613 | 615 | |||||
B2PLYP=FULLultrafine | dnf | 790 | 790 | 635 | 679R | 679 | 592 | 514 | 514 | 705 | 593 | 630R | 624R | 610 | 611 | |||||
Configuration interaction | CID | 780 | 780 | 648 | 698 | 592 | ||||||||||||||
CISD | 779 | 779 | 647 | 699 | 592 | |||||||||||||||
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 | 772 | 772 | 636 | 689 | 689 | 607 | 584 | 584 | 709 | 608 | 641 | 643 | 618 | 629 | |||||
QCISD(T) | 688 | 583 | 605 | 639 | 641 | 616 | 625 | |||||||||||||
QCISD(T)=FULL | 679 | 609 | 636 | 642 | 637 | 631 | 633 | 633 | ||||||||||||
QCISD(TQ) | 691 | 611 | 642 | 643 | 622 | 630 | ||||||||||||||
QCISD(TQ)=FULL | 683 | 615 | 639 | 637 | dnf | |||||||||||||||
Coupled Cluster | CCD | 779 | 779 | 645 | 696 | 696 | 618 | 586 | 586 | 713 | 615 | 652 | 650 | 629 | 638 | |||||
CCSD | 693 | 711 | 611 | 646 | 646 | 644 | 624 | 634 | 638 | |||||||||||
CCSD=FULL | 685 | 716 | 607 | 643 | 647 | 643 | 640 | 642 | 641 | |||||||||||
CCSD(T) | 689 | 689 | 583 | 606 | 641 | 642 | 639 | 618 | 627 | 631 | ||||||||||
CCSD(T)=FULL | 681 | 602 | 638 | 643 | 639 | 634 | 635 | 635 | ||||||||||||
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 | 622 | 621 | 625 | 626 | 633 | ||||
ROHF | 624 | 622 | 627 | 628 | ||||||
density functional | B3LYP | 574 | 573 | 559 | 588 | 589 | ||||
PBEPBE | 575 | |||||||||
wB97X-D | 585 | 581 | 576 | 612 | ||||||
Moller Plesset perturbation | MP2 | 613 | 611 | 601 | 613 | 622 | ||||
ROMP2 | 613 | 611 | 603 | 615 |
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