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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 | 872 |
|---|---|---|
| PM6 | 758 | |
| composite | G2 | 638 |
| G3 | 641 | |
| G3B3 | 707 | |
| G4 | 736 | |
| CBS-Q | 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 579R | 59R | 321R | 81R | 638R | 638R | 656R | 610R | 610R | 732R | 698R | 656R | 584R | 701R | 705R | 665R | 703R | 705R | 667R | 704R |
| ROHF | 703 | 732 | 666 | 726 | 726 | 728 | 709 | 709 | 744 | 727 | 712 | 748 | 750 | 739 | 749 | 749 | 740 | 750 | |||
| density functional | LSDA | 790 | 760 | 673 | 782 | 782 | 787 | 743 | 743 | 845 | 769 | 757 | 802 | 786 | 805 | ||||||
| BLYP | 747R | 635R | 687R | 615R | 691R | 691R | 694R | 657R | 657R | 741R | 703R | 675R | 674R | 701R | 700R | 706R | 700R | 706R | |||
| B1B95 | 798R | 732R | 732R | 649R | 749R | 749R | 757R | 712R | 712R | 806R | 770R | 736R | 724R | 768R | 757R | 772R | 758R | 773R | |||
| B3LYP | 778R | 659R | 707R | 631R | 717R | 717R | 723R | 683R | 683R | 772R | 735R | 705R | 697R | 732R | 736R | 727R | 738R | 738R | 727R | 738R | |
| B3LYPultrafine | 659R | 717R | 717R | 723R | 683R | 772R | 735R | 705R | 697R | 732R | 727R | 738R | 727R | 738R | |||||||
| B3PW91 | 787R | 673 | 724 | 643 | 737 | 737 | 744 | 702 | 702R | 792R | 757R | 725R | 714 | 755 | 746R | 760R | 747R | 760R | |||
| mPW1PW91 | 794R | 677R | 726R | 644R | 740R | 740R | 747R | 705R | 705R | 796R | 762R | 728R | 717R | 760R | 749R | 764R | 750R | 765R | |||
| M06-2X | 828R | 682R | 717R | 656R | 752R | 752R | 762R | 712R | 712R | 806R | 771R | 736R | 720R | 770R | 758R | 775R | 759R | 776R | |||
| PBEPBE | 767R | 661R | 718R | 636R | 725R | 725R | 728R | 688R | 688R | 778R | 738R | 708R | 705R | 737R | 733R | 742R | 733R | 742R | |||
| PBEPBEultrafine | 661R | 725R | 725R | 728R | 688R | 778R | 738R | 708R | 705R | 737R | 733R | 742R | 733R | 742R | |||||||
| PBE1PBE | 798R | 730R | 730R | 646R | 744R | 744R | 752R | 708R | 708R | 801R | 766R | 732R | 720R | 764R | 753R | 769R | 754R | 769R | |||
| HSEh1PBE | 795R | 675R | 724R | 641R | 738R | 738R | 746R | 702R | 702R | 795R | 760R | 726R | 714R | 757R | 747R | 763R | 748R | 763R | |||
| TPSSh | 775R | 660R | 712R | 636R | 723R | 723R | 729R | 689R | 689R | 776R | 739R | 709R | 701R | 737R | 740R | 731R | 742R | 742R | 732R | 742R | |
| wB97X-D | 794R | 678R | 730R | 648R | 751R | 751R | 759R | 714R | 714R | 808R | 774R | 738R | 725R | 770R | 773R | 758R | 775R | 775R | 759R | 775R | |
| B97D3 | 751R | 644R | 701R | 618R | 707R | 707R | 711R | 672R | 672R | 761R | 722R | 692R | 689R | 720R | 723R | 715R | 725R | 725R | 716R | 726R | |
| 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 | 1015R | 1007R | 927R | 1039R | 787R | 787R | 766R | 765R | 765R | 751R | 730R | 753R | 805R | 741R | 735R | 773R | 738R | 737R | 771R | 740R |
| MP2=FULL | 1015R | 1007R | 927R | 1041R | 784R | 784R | 764R | 765R | 765R | 765R | 732R | 753R | 803R | 739R | 735R | 771R | 738R | 737R | 768R | 746R | |
| ROMP2 | 798 | 658 | 658 | 576 | 651 | 651 | 646 | 632 | 632 | 703 | 668 | 647 | 641 | 682 | 661 | 662 | 682 | ||||
| MP3 | 789 | 789 | 746 | 811 | 730 | ||||||||||||||||
| MP3=FULL | 784 | 762 | 746 | 809 | 727 | ||||||||||||||||
| MP4 | 961 | 770 | 752 | 737 | 790 | 731 | 761 | 732 | |||||||||||||
| MP4=FULL | 960 | 767 | 751 | 787 | 730 | 759 | 734 | ||||||||||||||
| B2PLYP | 792R | 668R | 703R | 660R | 718R | 718R | 727R | 684R | 684R | 784R | 751R | 710R | 695R | 748R | 732R | 756R | 733R | 759R | |||
| B2PLYP=FULL | 792R | 668R | 703R | 660R | 719R | 719R | 728R | 685R | 685R | 791R | 753R | 710R | 695R | 748R | 733R | 760R | 734R | 763R | |||
| B2PLYP=FULLultrafine | 792R | 668R | 703R | 660R | 719R | 719R | 728R | 685R | 685R | 791R | 753R | 710R | 695R | 748R | 733R | 760R | 734R | 763R | |||
| Configuration interaction | CID | 932 | 877 | 909 | 765 | 745 | 726 | 781 | 735 | 755 | 737 | ||||||||||
| CISD | 689 | 782 | 594 | 717 | 700 | 722 | 725 | 730 | 726 | 736 | |||||||||||
| 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 | 595 | 659 | 581 | 678 | 678 | 682 | 655 | 655 | 755 | 728 | 678 | 661 | 731 | 703 | 739 | 706 | 742 | |||
| QCISD(T) | 639 | 614 | 706 | 646 | 615 | 707 | 672 | 719 | 674 | 722 | |||||||||||
| QCISD(T)=FULL | 644 | 655 | 712 | 615 | 711 | 724 | 675 | 729 | 735 | 678 | 740 | ||||||||||
| Coupled Cluster | CCD | 950 | 900 | 940 | 777 | 777 | 756 | 757 | 757 | 736 | 720 | 739 | 798 | 729 | 766 | 727 | 763 | 729 | |||
| CCSD | 672 | 672 | 682 | 648 | 648 | 757 | 729 | 676 | 652 | 729 | 741 | 702 | 740 | 748 | 704 | 743 | |||||
| CCSD=FULL | 676 | 775 | 735 | 677 | 654 | 733 | 745 | 705 | 749 | 754 | 708 | 759 | |||||||||
| CCSD(T) | 661 | 660 | 671 | 635 | 635 | 748 | 719 | 665 | 638 | 719 | 731 | 692 | 730 | 741 | 694 | 734 | |||||
| CCSD(T)=FULL | 665 | 724 | 665 | 639 | 723 | 735 | dnf | 739 | 744 | 698 | 752 | ||||||||||
| 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 | 1R | 1R | 1R | 1R | 694R | 702R | |||
| ROHF | 748 | 749 | ||||||||
| density functional | LSDA | 791R | ||||||||
| BLYP | 700R | 703R | ||||||||
| B1B95 | 766R | 772R | ||||||||
| B3LYP | 626R | 628R | 619R | 634R | 730R | 735R | ||||
| B3LYPultrafine | 730R | 735R | ||||||||
| B3PW91 | 752R | 758R | ||||||||
| mPW1PW91 | 756R | 763R | ||||||||
| M06-2X | 766R | 774R | ||||||||
| PBEPBE | 735R | 740R | ||||||||
| PBEPBEultrafine | 735R | 740R | ||||||||
| PBE1PBE | 762R | 767R | ||||||||
| HSEh1PBE | 754R | 761R | ||||||||
| TPSSh | 735R | 740R | ||||||||
| wB97X-D | 646R | 650R | 638R | 654R | 767R | 772R | ||||
| B97D3 | 718R | 723R | ||||||||
| Moller Plesset perturbation | MP2 | 1040R | 1040R | 1024R | 1051R | 749R | 744R | |||
| MP2=FULL | 746R | 738R | ||||||||
| ROMP2 | 682 | 683 | ||||||||
| MP3 | 739 | |||||||||
| MP3=FULL | 736 | |||||||||
| MP4 | 738 | |||||||||
| MP4=FULL | 736 | |||||||||
| B2PLYP | 745R | 753R | ||||||||
| B2PLYP=FULL | 746R | 752R | ||||||||
| B2PLYP=FULLultrafine | 746R | 752R | ||||||||
| Configuration interaction | CID | 741 | 740 | |||||||
| CISD | 733 | 736 | ||||||||
| Quadratic configuration interaction | QCISD | 730 | 736 | |||||||
| QCISD(T) | 704 | 714 | ||||||||
| QCISD(T)=FULL | 707 | 714 | ||||||||
| Coupled Cluster | CCD | 737 | 732 | |||||||
| CCSD | 727 | 736 | ||||||||
| CCSD=FULL | 730 | 736 | ||||||||
| CCSD(T) | 717 | 726 | ||||||||
| CCSD(T)=FULL | 719 | 726 |
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