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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 | PM6 | 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1194 | 763 | 763 | 564 | 673 | 673 | 640 | 406 | 406 | 708 | 572 | 644 | 664 | 665 | ||
| density functional | LSDA | 1041 | 1041 | 857 | 898 | 898 | 815 | 688 | 688 | ||||||||
| BLYP | 981 | 969 | 969 | 782 | 822 | 822 | 729 | 566 | 566 | 846 | |||||||
| B1B95 | 958 | 788 | 836 | 836 | 761 | 586 | 586 | 857 | |||||||||
| B3LYP | 1627 | 961 | 961 | 775 | 822 | 822 | 740 | 563 | 563 | 844 | 716 | 755 | 748 | ||||
| B3LYPultrafine | 822 | 749 | 741 | ||||||||||||||
| B3PW91 | 1627 | 959 | 959 | 791 | 838 | 838 | 764 | 596 | 596 | 860 | |||||||
| mPW1PW91 | 1607 | 955 | 955 | 790 | 839 | 839 | 767 | 596 | 596 | 861 | |||||||
| M06-2X | 921 | 808 | 735R | ||||||||||||||
| PBEPBE | 983 | 974 | 974 | 801 | 843 | 843 | 758 | 610 | 610 | 866 | |||||||
| PBE1PBE | 841 | ||||||||||||||||
| HSEh1PBE | 958 | 839 | 765 | 776 | |||||||||||||
| TPSSh | 844 | 768 | 866 | 779 | |||||||||||||
| wB97X-D | 965 | 862 | 764 | 562 | 762 | 764 | 788 | 782 | |||||||||
| B97D3 | 916 | 815 | 737 | 586 | 736 | 714 | 745 | 738 | 739R | ||||||||
| 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 824 | 1073 | 1073 | 953 | 1001 | 1001 | 921 | 714 | 715 | 1020 | 904 | 950 | 917 | |||
| MP2=FULL | 823 | 1070 | 1070 | 946 | 989 | 989 | 921 | 716 | 716 | 1020 | 949 | ||||||
| MP3=FULL | 747 | 696 | |||||||||||||||
| MP4 | 1122 | 1080 | |||||||||||||||
| B2PLYP | 855 | 807 | |||||||||||||||
| B2PLYP=FULLultrafine | 852R | 806R | 805R | 789 | |||||||||||||
| Configuration interaction | CID | 903 | 903 | 761 | 829 | 614 | 614 | ||||||||||
| CISD | 888 | 888 | 742 | 819 | 602 | 602 | |||||||||||
| 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 747 | 747 | 669 | 733 | 733 | 706 | 582 | 582 | 771 | |||||||
| QCISD(T) | 740 | ||||||||||||||||
| Coupled Cluster | CCD | 899 | 899 | 777 | 816 | 816 | 762 | 669 | 669 | 844 | 777 | 767 | |||||
| CCSD | 739 | 713 | 708 | ||||||||||||||
| CCSD(T) | 759 | 801 | 734 | 726 | |||||||||||||
| 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 | aug-cc-pVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 555 | 558 | 528 | 556 | 636 | ||||
| density functional | B3LYP | 718 | 716 | 700 | 728 | 737 | ||||
| PBEPBE | 754 | |||||||||
| Moller Plesset perturbation | MP2 | 916 | 921 | 919 | 926 | 932 |
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