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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 | 584 |
|---|---|---|
| PM6 | 635 | |
| composite | G2 | 630 |
| G3 | 630 | |
| G3B3 | 630 | |
| G3MP2 | 630R | |
| G4 | 636 | |
| CBS-Q | 630 | |
| molecular mechanics | DREIDING | 1189 |
| 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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 808R | 622 | 625 | 592 | 645R | 630 | 622 | 641 | 640R | 639 | 643 | 624R | 629R | 644R | 642R | 623R | 641R | 641R | 644R | 642R | 625R | 625R | 641R | |
| density functional | LSDA | 803 | 634 | 629 | 605 | 637 | 637 | 626 | 649 | 649 | 647 | 633 | 633 | 654 | 641 | 653 | 652 | 651 | 629 | 657 | |||||
| BLYP | 781 | 623 | 620 | 593 | 621 | 622 | 606 | 625 | 624 | 625 | 625R | 613 | 622 | 628 | 610 | 626 | 628 | 626 | 615 | 631 | 612R | 625R | |||
| B1B95 | 795 | dnf | dnf | 583 | 626 | 626 | 616 | 721 | 721 | 634 | 642R | 623 | 627 | 642 | dnf | 42238i1 | 643 | 642 | 621 | 645 | dnf | 14995i1R | |||
| B3LYP | 796 | 630 | 628 | 600 | 631 | 631 | 618 | 638 | 638 | 636 | 640 | 624 | 631 | 641 | 642 | 622 | 639 | 640 | 642 | 639 | 624 | 643 | 624R | 638R | |
| B3LYPultrafine | 630 | 632 | 631 | 618 | 637 | 636R | 639R | 624 | 632 | 640 | 623 | 638 | 641 | 639 | 624 | 643 | 624R | 638R | |||||||
| B3PW91 | 790 | 619 | 618 | 591 | 625 | 625 | 615 | 635 | 634 | 631 | 637R | 618 | 622 | 638 | 618 | 636R | 638 | 637 | 616 | 640 | 620R | 636R | |||
| mPW1PW91 | 796 | 624 | 622 | 594 | 629 | 628 | 619 | 640 | 640 | 635 | 642R | 623 | 626 | 643 | 621 | 641 | 643 | 642 | 620 | 645 | 624R | 641R | |||
| M06-2X | 786 | 603 | 615 | 584 | 629 | 629 | 623 | 657 | 657 | 647 | 643R | 630 | 617 | 656 | 627 | 653 | 646 | 645 | 614 | 659 | 635R | 643R | |||
| PBEPBE | 786 | 621 | 617 | 592 | 622 | 622 | 609 | 630 | 630 | 628 | 633 | 617 | 621 | 634 | 615 | 633 | 635 | 633 | 615 | 637 | 617R | 632R | |||
| PBEPBEultrafine | 622 | 623 | 623 | 610 | 630 | 629R | 633R | 618 | 623 | 634 | 616 | 633 | 635 | 633 | 615 | 637 | 617R | 632R | |||||||
| PBE1PBE | 799 | 625 | 625 | 597 | 631 | 631 | 621 | 643 | 643 | 638 | 645R | 626 | 629 | 646 | 626 | 645 | 647 | 645 | 623 | 649 | 628R | 644R | |||
| HSEh1PBE | 798 | 626 | 623 | 597 | 629 | 629 | 619 | 640 | 640 | 636 | 643R | 624 | 628 | 644 | 624 | 642 | 644 | 643 | 622 | 646 | 627R | 642R | |||
| TPSSh | 785R | 621 | 621 | 592 | 627 | 627 | 618 | 638 | 637R | 631R | 639R | 622 | 625 | 641 | 640R | 620 | 638 | 638R | 640 | 638 | 618 | 642 | 621R | 637R | |
| wB97X-D | 773R | 603R | 598R | 574R | 599R | 599R | 586R | 614R | 614R | 612R | 617R | 590R | 599R | 618R | 620R | 590R | 615R | 619R | 619 | 616 | 591R | 615R | |||
| B97D3 | 766R | 605R | 608R | 578R | 610R | 610R | 595R | 608R | 608R | 611R | 609R | 602R | 612R | 611R | 611R | 600R | 609R | 609R | 612 | 609 | 599R | 609R | |||
| 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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 817 | 617 | 626 | 583 | 636 | 638 | 629 | 654 | 654 | 635 | 629R | 625 | 623 | 637 | 635 | 605 | 628 | 631 | 637 | 628 | 620 | 640 | 606R | 628R |
| MP2=FULL | 817 | 617 | 625 | 583 | 635 | 635 | 626 | 658 | 658 | 647 | 637R | 625 | 623 | 647 | 643 | 620 | 643 | 642 | 648 | 644 | 621 | 646 | 661R | 645R | |
| MP3 | 638 | 638 | 632 | 626 | 625 | 640 | 640 | 632 | 622 | 643 | 608 | 631 | |||||||||||||
| MP3=FULL | 617 | 626 | 583 | 636 | 636 | 627 | 661 | 661 | 651 | 641 | 626 | 625 | 650 | 620 | 647 | 651 | 648 | 623 | 649 | 671 | 649 | ||||
| MP4 | 615 | 635 | 654 | 654 | 628 | 623 | 622 | 637 | 603 | 627 | 637 | 628 | 619 | 640 | 603 | 627 | |||||||||
| MP4=FULL | 615 | 632 | 658 | 637 | 622 | 647 | 614 | 643 | 648 | 644 | 620 | 646 | 667 | 645 | |||||||||||
| B2PLYP | 805 | 628 | 630 | 596 | 635 | 635 | 624 | 647 | 647 | 639 | 639R | 628 | 631 | 644 | 620 | 638 | 644 | 639 | 625 | 646 | 621R | 638R | |||
| B2PLYP=FULL | 805 | 628 | 630 | 596 | 635 | 635 | 623 | 648 | 648 | 642 | 642R | 628 | 631 | 647 | 624 | 643 | 647 | 643 | 626 | 648 | 638R | 643R | |||
| B2PLYP=FULLultrafine | 806R | 628R | 631R | 596R | 635R | 635R | 624R | 648R | 648R | 642R | 642R | 628R | 631R | 646R | 625R | 643R | 647 | 643 | 638R | 643R | |||||
| Configuration interaction | CID | 617 | 625 | 583 | 638 | 656 | 636 | 626 | 642 | 642 | 635 | 623 | 644 | 612 | 635 | ||||||||||
| CID=FULL | 652 | ||||||||||||||||||||||||
| CISD | 615 | 624 | 581 | 637 | 655 | 635 | 625 | 642 | 642 | 635 | 622 | 644 | 611 | 634 | |||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 614 | 623 | 580 | 636 | 635 | 627 | 654 | 654 | 636 | 632 | 624 | 623 | 639 | 606 | 631 | 639 | 631 | 620 | 641 | 607 | 631 | |||
| QCISD(T) | 634 | 653 | 629 | 622 | 621 | 637 | 603 | 627 | 638 | 628 | 618 | 640 | 603 | 627 | |||||||||||
| QCISD(T)=FULL | 631 | 622 | 637 | 622 | 647 | 644 | 614 | 643 | 643 | 648 | 644 | 620 | 646 | 667 | 645 | ||||||||||
| QCISD(TQ) | 634 | 625 | 622 | 638 | 636 | 604 | 628 | 633 | |||||||||||||||||
| QCISD(TQ)=FULL | 632 | 622 | 622 | 648 | 645 | 615 | 644 | dnf | |||||||||||||||||
| Coupled Cluster | CCD | 616 | 625 | 582 | 637 | 637 | 629 | 656 | 656 | 638 | 633 | 625 | 625 | 640 | 607 | 632 | 640 | 632 | 622 | 642 | 608 | 632 | |||
| CCSD | 635 | 635 | 627 | 654 | 654 | 637 | 632 | 624 | 623 | 639 | 639 | 606 | 631 | 636 | 639 | 632 | 620 | 642 | 607 | 631 | |||||
| CCSD=FULL | 633 | 650 | 640 | 624 | 623 | 649 | 647 | 619 | 647 | 647 | 650 | 648 | 621 | 648 | 672 | 649 | |||||||||
| CCSD(T) | 634 | 634 | 625 | 653 | 653 | 636 | 629 | 622 | 622 | 638 | 636 | 603 | 628 | 632 | 638 | 628 | 619 | 640 | 604 | 627 | |||||
| CCSD(T)=FULL | 631 | 637 | 623 | 622 | 648 | 644 | 614 | 643 | 643 | 648 | 645 | 620 | 646 | 668 | 645 | ||||||||||
| 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 | cc-pCVDZ | cc-pCVTZ | 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 | 567 | 604 | 585 | 617 | 620 | 618 | 649R | ||
| density functional | BLYP | 636R | ||||||||
| B1B95 | 563 | 610 | 649R | |||||||
| B3LYP | 560 | 592 | 575 | 604 | 623 | 621 | 648R | |||
| B3LYPultrafine | 648R | |||||||||
| B3PW91 | 644R | |||||||||
| mPW1PW91 | 649R | |||||||||
| M06-2X | 651R | |||||||||
| PBEPBE | 642R | |||||||||
| PBEPBEultrafine | 642R | |||||||||
| PBE1PBE | 653R | |||||||||
| HSEh1PBE | 650R | |||||||||
| TPSSh | 645R | |||||||||
| wB97X-D | 565R | 582R | 576R | 612R | 593R | 595R | 627R | |||
| B97D3 | 617R | |||||||||
| Moller Plesset perturbation | MP2 | 561 | 596 | 570 | 617 | 621 | 610 | 643R | ||
| MP2=FULL | 648R | |||||||||
| MP3 | 645 | |||||||||
| MP3=FULL | 651 | |||||||||
| MP4 | 643 | |||||||||
| MP4=FULL | 648 | |||||||||
| B2PLYP | 650R | |||||||||
| B2PLYP=FULL | 651R | |||||||||
| B2PLYP=FULLultrafine | 651R | |||||||||
| Configuration interaction | CID | 647 | ||||||||
| CISD | 647 | |||||||||
| Quadratic configuration interaction | QCISD | 644 | ||||||||
| QCISD(T) | 643 | |||||||||
| QCISD(T)=FULL | 648 | |||||||||
| Coupled Cluster | CCD | 645 | ||||||||
| CCSD | 645 | |||||||||
| CCSD=FULL | 650 | |||||||||
| CCSD(T) | 643 | |||||||||
| CCSD(T)=FULL | 648 |
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