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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 | 1095 |
|---|---|---|
| PM6 | 1310 | |
| composite | G2 | 809 |
| G3 | 809 | |
| G3MP2 | 809 | |
| G4 | 965 | |
| CBS-Q | 804 | |
| molecular mechanics | DREIDING | 907 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1024 | 831 | 891 | 737 | 809 | 809 | 774 | 806 | 806 | 814 | 786 | 783 | 773 | 795 | 804 | 748 | 790 | 801 | 800 | 790 |
| ROHF | 826 | 887 | 801 | 801 | 763 | 795 | 761 | 783 | |||||||||||||
| density functional | LSDA | 1138 | 981 | 1039 | 918 | 999 | 999 | 981 | 996 | 996 | 1018 | 962 | 999 | 950 | |||||||
| BLYP | 1079 | 928 | 981 | 861 | 938 | 938 | 917 | 931 | 931 | 955 | 905 | 932 | 889 | ||||||||
| B1B95 | 1100 | 999 | 864 | 955 | 957 | 938 | 951 | 951 | 970 | 910 | 946 | dnf | |||||||||
| B3LYP | 1087 | 932 | 991 | 853 | 949 | 949 | 927 | 941 | 940 | 965 | 946 | 928 | 903 | 941 | 896 | 937 | 951 | 956 | |||
| B3LYPultrafine | 950 | 938 | |||||||||||||||||||
| B3PW91 | 1096 | 942 | 1002 | 866 | 964 | 964 | 946 | 958 | 957 | 979 | 916 | 957 | 914 | ||||||||
| mPW1PW91 | 1094 | 938 | 998 | 858 | 961 | 961 | 945 | 955 | 955 | 978 | 911 | 956 | 911 | ||||||||
| M06-2X | 1016 | 1007 | 997R | ||||||||||||||||||
| PBEPBE | 1097 | 939 | 955 | 955 | 937 | 950 | 950 | 971 | 952 | 920 | 950 | 962 | |||||||||
| PBEPBEultrafine | 957 | ||||||||||||||||||||
| PBE1PBE | 961 | ||||||||||||||||||||
| HSEh1PBE | 934 | 957 | 938 | 951 | |||||||||||||||||
| TPSSh | 966 | 951 | 980 | 960 | |||||||||||||||||
| wB97X-D | 1022 | 956 | 934 | 948 | 937 | 934 | 945 | 943 | |||||||||||||
| B97D3 | 925 | 950 | 931 | 942 | 944 | 931 | 940 | 937 | 936R | ||||||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1076 | 837 | 909 | 753 | 768 | 768 | 437 | 785 | 785 | 749 | 745 | 768 | 733 | 687 | 653 | 707 | 665 | 612 | ||
| MP2=FULL | 1076 | 837 | 768 | 768 | 457 | 786 | 786 | 770 | 439 | 644 | 421 | ||||||||||
| MP3 | 806 | 806 | |||||||||||||||||||
| MP3=FULL | 1659 | 750 | |||||||||||||||||||
| MP4 | 10666 | dnf | 9768 | ||||||||||||||||||
| B2PLYP | 1041 | 1035 | 1047 | ||||||||||||||||||
| B2PLYP=FULL | 918 | 1039 | 1034 | ||||||||||||||||||
| B2PLYP=FULLultrafine | 1040R | 947R | 1048R | 1052 | |||||||||||||||||
| Configuration interaction | CID | 807 | 817 | ||||||||||||||||||
| CISD | 845 | ||||||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 910 | 927 | 926 | 904 | 936 | 936 | 881 | 934 | 943 | |||||||||||
| QCISD(T) | dnf | dnf | |||||||||||||||||||
| Coupled Cluster | CCD | 806 | 816 | ||||||||||||||||||
| CCSD | 936 | ||||||||||||||||||||
| CCSD(T) | 928 | 929 | 933 | ||||||||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 682 | 777 | 692 | 768 | 714 | 727 | 797 | ||
| density functional | B1B95 | 839 | 945 | |||||||
| B3LYP | 808 | 909 | 807 | 907 | 844 | 859 | 949 | |||
| PBEPBE | 956 | |||||||||
| Moller Plesset perturbation | MP2 | 691 | 668 | 618 | 718 | 740 | 598 |
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