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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 | 845R |
|---|---|---|
| PM3 | 735R | |
| PM6 | 635 | |
| composite | G2 | 742R |
| G3 | 719R | |
| G3B3 | 711 | |
| G4 | 696 | |
| CBS-Q | 725R |
| 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 | 741R | 807R | 785R | 709R | 742R | 742R | 714R | 684R | 684R | 769R | 692R | 687R | 705R | 706R | 708R | 683R | 698R | 705R | 682R | 698R |
| ROHF | 806 | 784 | 708 | 741 | 741 | 713 | 683 | 683 | 691 | 687 | 704 | 705 | 707 | 683 | 697 | 704 | 681 | 697 | |||
| density functional | LSDA | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | |||||
| BLYP | 690R | 714R | 703R | 640R | 676R | 676R | 638R | 615R | 615R | 696R | 606R | 601R | 643R | 621R | 600R | 605R | 600R | 605R | |||
| B1B95 | 739R | 752R | 752R | 681R | 714R | 714R | 682R | 657R | 657R | 740R | 656R | 650R | 685R | 670R | 649R | 658R | 76821i1R | 658R | |||
| B3LYP | 725R | 754R | 738R | 669R | 702R | 702R | 666R | 643R | 643R | 727R | 637R | 632R | 672R | 652R | 648R | 631R | 638R | 643R | 630R | 638R | |
| B3LYPultrafine | 754R | 702R | 702R | 666R | 643R | 727R | 637R | 632R | 672R | 652R | 631R | 638R | 630R | 638R | |||||||
| B3PW91 | 720R | 753 | 739 | 674 | 707 | 707 | 676 | 649 | 649R | 733R | 648R | 643R | 677 | 661 | 642R | 649R | 640R | 650R | |||
| mPW1PW91 | 723R | 762R | 747R | 681R | 713R | 713R | 681R | 657R | 657R | 740R | 655R | 650R | 683R | 670R | 648R | 657R | 647R | 658R | |||
| M06-2X | 697R | 797R | 782R | 686R | 726R | 726R | 689R | 665R | 665R | 751R | 668R | 662R | 689R | 680R | 655R | 667R | 653R | 668R | |||
| PBEPBE | 685R | 721R | 711R | 650R | 686R | 686R | 652R | 627R | 627R | 707R | 621R | 616R | 654R | 635R | 616R | 621R | 615R | 622R | |||
| PBEPBEultrafine | 721R | 686R | 686R | 652R | 627R | 707R | 621R | 616R | 654R | 635R | 616R | 621R | 615R | 622R | |||||||
| PBE1PBE | 726R | 748R | 748R | 681R | 714R | 714R | 682R | 658R | 658R | 740R | 656R | 651R | 684R | 671R | 649R | 658R | 647R | 658R | |||
| HSEh1PBE | 722R | 763R | 747R | 680R | 713R | 713R | 680R | 656R | 656R | 738R | 654R | 649R | 683R | 668R | 647R | 655R | 646R | 656R | |||
| TPSSh | 722R | 747R | 734R | 672R | 705R | 705R | 675R | 648R | 648R | 730R | 646R | 641R | 675R | 659R | 657R | 641R | 648R | 653R | 639R | 648R | |
| wB97X-D | 718R | 757R | 763R | 693R | 724R | 724R | 690R | 661R | 661R | 746R | 665R | 654R | 690R | 676R | 675R | 656R | 665R | 671R | 654R | 666R | |
| B97D3 | 688R | 711R | 700R | 636R | 673R | 673R | 641R | 612R | 612R | 701R | 611R | 604R | 639R | 624R | 622R | 604R | 612R | 618R | 603R | 613R | |
| 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 | 739R | 775R | 771R | 711R | 764R | 764R | 713R | 714R | 714R | 805R | 714R | 655R | 693R | 691R | 678R | 645R | 668R | 682R | 643R | 672R |
| MP2=FULL | 738R | 776R | 772R | 683R | 722R | 722R | 680R | 668R | 668R | 776R | 662R | 654R | 695R | 698R | 685R | 648R | 683R | 703R | 647R | 691R | |
| ROMP2 | 738 | 771 | 771 | 711 | 764 | 764 | 713 | 714 | 714 | 806 | 714 | 656 | 693 | 692 | 646 | 644 | 673 | ||||
| MP3 | 769 | ||||||||||||||||||||
| MP3=FULL | 730 | 696 | |||||||||||||||||||
| MP4 | 751 | 747 | 698 | 679 | |||||||||||||||||
| B2PLYP | 710R | 759R | 749R | 690R | 729R | 729R | 688R | 672R | 672R | 757R | 672R | 641R | 678R | 666R | 635R | 649R | 634R | 650R | |||
| B2PLYP=FULL | 711R | 759R | 749R | 672R | 709R | 709R | 671R | 652R | 652R | 743R | 646R | 641R | 679R | 668R | 636R | 653R | 635R | 656R | |||
| B2PLYP=FULLultrafine | 711R | 759R | 749R | 672R | 709R | 709R | 671R | 652R | 652R | 743R | 646R | 641R | 679R | 668R | 636R | 653R | 635R | 656R | |||
| Configuration interaction | CID | 786 | 776 | 717 | 767 | 721 | 736 | 699 | 706 | 663 | 693 | ||||||||||
| CISD | 777 | 769 | 710 | 763 | 716 | 733 | 695 | 704 | 659 | 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 | ||
| Quadratic configuration interaction | QCISD | 762 | 751 | 697 | 751 | 751 | 709 | 704 | 704 | 803 | 720 | 652 | 680 | 690 | 644 | 673 | 642 | 677 | |||
| QCISD(T) | 750 | 699 | 713 | 649 | 681 | 686 | 641 | 666 | 639 | 669 | |||||||||||
| QCISD(T)=FULL | 712 | 676 | 659 | 679 | 692 | 684 | 644 | 679 | 700 | 643 | 688 | ||||||||||
| Coupled Cluster | CCD | 783 | 773 | 715 | 767 | 767 | 724 | 719 | 719 | 817 | 733 | 666 | 696 | 700 | 657 | 683 | 656 | 686 | |||
| CCSD | 761 | 761 | 719 | 713 | 713 | 812 | 728 | 661 | 689 | 696 | 691 | 653 | 680 | 697 | 651 | 683 | |||||
| CCSD=FULL | 721 | 779 | 673 | 660 | 691 | 702 | 697 | 656 | 692 | 714 | 656 | 702 | |||||||||
| CCSD(T) | 754 | 754 | 713 | 700 | 700 | 803 | 719 | 653 | 685 | 688 | 682 | 644 | 669 | 687 | 642 | 672 | |||||
| CCSD(T)=FULL | 715 | 664 | 651 | 685 | 695 | 685 | 647 | 682 | 703 | 644 | 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 | 602R | 603R | 623R | 612R | 702R | 706R | |||
| ROHF | 701 | 705 | ||||||||
| density functional | LSDA | 669R | ||||||||
| BLYP | 617R | 615R | ||||||||
| B1B95 | 667R | 667R | ||||||||
| B3LYP | 584R | 584R | 595R | 589R | 648R | 648R | ||||
| B3LYPultrafine | 648R | 648R | ||||||||
| B3PW91 | 657R | 659R | ||||||||
| mPW1PW91 | 665R | 667R | ||||||||
| M06-2X | 675R | 682R | ||||||||
| PBEPBE | 632R | 631R | ||||||||
| PBEPBEultrafine | 632R | 631R | ||||||||
| PBE1PBE | 666R | 668R | ||||||||
| HSEh1PBE | 664R | 665R | ||||||||
| TPSSh | 656R | 658R | ||||||||
| wB97X-D | 592R | 592R | 600R | 599R | 672R | 671R | ||||
| B97D3 | 620R | 620R | ||||||||
| Moller Plesset perturbation | MP2 | 581R | 585R | 591R | 587R | 689R | 677R | |||
| MP2=FULL | 695R | 676R | ||||||||
| ROMP2 | 689 | 677 | ||||||||
| MP3 | 704 | |||||||||
| MP3=FULL | 709 | |||||||||
| MP4 | 677 | |||||||||
| MP4=FULL | 684 | |||||||||
| B2PLYP | 663R | 658R | ||||||||
| B2PLYP=FULL | 664R | 658R | ||||||||
| B2PLYP=FULLultrafine | 664R | 658R | ||||||||
| Configuration interaction | CID | 703 | 697 | |||||||
| CISD | 701 | 696 | ||||||||
| Quadratic configuration interaction | QCISD | 688 | 679 | |||||||
| QCISD(T) | 684 | 674 | ||||||||
| QCISD(T)=FULL | 690 | 674 | ||||||||
| Coupled Cluster | CCD | 698 | 690 | |||||||
| CCSD | 694 | 686 | ||||||||
| CCSD=FULL | 700 | 686 | ||||||||
| CCSD(T) | 686 | 677 | ||||||||
| CCSD(T)=FULL | 693 | 679 |
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