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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 | 1025 |
|---|---|---|
| PM3 | 1060 | |
| PM6 | 1176 | |
| composite | G2 | 981 |
| G3 | 981 | |
| G3B3 | 908 | |
| G4 | 913 | |
| CBS-Q | 974 |
| 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-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1115 | 956 | 956 | 952 | 980 | 980 | 969 | 972 | 972 | 981 | 954 | 965 | 970 | 973 | 962 | 969 | 972 | 971 | |
| ROHF | 283 | 283 | 270 | 510 | 510 | 545 | 549 | 549 | 485 | 519 | 569 | 584 | 550 | 578 | 587 | |||||
| density functional | LSDA | 1065 | 928 | 928 | 923 | 950 | 950 | 940 | 949 | 949 | 951 | 926 | 932 | 946 | 928 | 944 | ||||
| BLYP | 1046 | 893 | 893 | 883 | 911 | 911 | 900 | 911 | 911 | 912 | 883 | 897 | 908 | |||||||
| B1B95 | 1032 | 916 | 916 | 924 | 924 | 924 | 929 | 926 | 926 | 927 | 909 | 918 | 921 | 915 | 919 | |||||
| B3LYP | 1012 | 892 | 892 | 882 | 908 | 908 | 904 | 913 | 913 | 913 | 892 | 897 | 909 | 914 | 894 | 907 | 913 | |||
| B3LYPultrafine | 891 | 908 | 908 | 903 | 913 | 892 | 897 | 909 | 894 | 907 | ||||||||||
| B3PW91 | 1022 | 887 | 887 | 880 | 909 | 909 | 905 | 914 | 914 | 913 | 895 | 897 | 909 | |||||||
| mPW1PW91 | 1021 | 880 | 880 | 873 | 905 | 905 | 901 | 910 | 910 | 910 | 890 | 894 | 906 | 892 | 905 | |||||
| M06-2X | 1077 | 915 | 915 | 945 | 986 | 986 | 705 | 925 | 925 | 934 | 930R | 915 | 917 | 949 | 995 | 950 | ||||
| PBEPBE | 1030 | 901 | 901 | 893 | 920 | 920 | 910 | 953 | 953 | 934 | 914 | 905 | 930 | 925 | 926 | |||||
| PBEPBEultrafine | 902 | 920 | 920 | 910 | 952 | 914 | 905 | 930 | 925 | 926 | ||||||||||
| PBE1PBE | 1027 | 884 | 884 | 877 | 909 | 909 | 904 | 914 | 914 | 914 | 894 | 897 | 910 | 895 | 908 | |||||
| HSEh1PBE | 1024 | 880 | 880 | 874 | 906 | 906 | 910 | 910 | 911 | 890 | 925 | 906 | 891 | 905 | ||||||
| TPSSh | 873 | 873 | 872 | 899 | 899 | 895 | 901 | 886 | 887 | 898 | 885 | 896 | ||||||||
| wB97X-D | 865 | 908 | 906 | 921 | 890 | 906 | 916 | 914 | ||||||||||||
| B97D3 | 868 | 893 | 882 | 887 | 888 | 868 | 886 | 886 | 884R | |||||||||||
| 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-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1106 | 935 | 935 | 925 | 967 | 951 | 939 | 947 | 917 | 928 | 931 | 935 | 910 | 926 | 932 | ||||
| MP2=FULL | 1107 | 936 | 936 | 925 | 970 | 970 | 954 | 941 | 941 | 949 | 919 | 930 | 959 | 950 | 910 | 967 | 950 | |||
| ROMP2 | 1350 | 1052 | 1052 | 1052 | 1140 | 1140 | 1119 | 1129 | 1129 | 1147 | 1109 | 1108 | 1134 | 1097 | ||||||
| MP3 | 965 | 949 | 907 | 919 | 924 | |||||||||||||||
| MP3=FULL | 968 | 951 | 909 | 921 | 955 | |||||||||||||||
| MP4 | 918 | 958 | 925 | 898 | 911 | 916 | 888 | 910 | ||||||||||||
| MP4=FULL | 918 | 962 | 927 | 913 | 949 | 888 | 959 | |||||||||||||
| B2PLYP | 1071 | 943 | 943 | 937 | 968 | 968 | 930 | 931 | 931 | 937 | 904 | 921 | 926 | 910 | 922 | |||||
| B2PLYP=FULL | 1072 | 943 | 943 | 937 | 969 | 969 | 931 | 932 | 932 | 938 | 905 | 922 | 934 | 910 | 935 | |||||
| B2PLYP=FULLultrafine | 968R | 921R | 934R | 934 | ||||||||||||||||
| Configuration interaction | CID | 922 | 922 | 908 | 964 | 932 | ||||||||||||||
| CISD | 908 | 908 | 894 | 960 | 931 | |||||||||||||||
| 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-pVTZ | ||
| Quadratic configuration interaction | QCISD | 896 | 896 | 881 | 952 | 952 | 937 | 924 | 924 | 936 | 895 | 909 | 921 | 890 | 917 | |||||
| QCISD(T) | 940 | 880 | 896 | 909 | 876 | 903 | ||||||||||||||
| QCISD(T)=FULL | 944 | 928 | 899 | 942 | 932 | 877 | 952 | 933 | ||||||||||||
| QCISD(TQ) | 936 | 922 | 894 | 907 | 913 | 874 | 902 | 909 | ||||||||||||
| QCISD(TQ)=FULL | 941 | 925 | 896 | 940 | 930 | 875 | 950 | 932 | ||||||||||||
| Coupled Cluster | CCD | 919 | 919 | 904 | 961 | 961 | 945 | 928 | 928 | 938 | 901 | 915 | 922 | 893 | 917 | |||||
| CCSD | 953 | 894 | 910 | 921 | 927 | 891 | 917 | 925 | ||||||||||||
| CCSD=FULL | 956 | 898 | 912 | 955 | 944 | 892 | 966 | 945 | ||||||||||||
| CCSD(T) | 941 | 881 | 898 | 909 | 915 | 878 | 904 | 913 | ||||||||||||
| CCSD(T)=FULL | 945 | 884 | 900 | 942 | 933 | 879 | 952 | 934 | ||||||||||||
| 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-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 951 | 961 | 932 | 956 | 935 | 933 | 958 | ||
| density functional | B3LYP | 827 | 858 | 825 | 856 | 861 | 861 | 895 | ||
| PBEPBE | 917 | |||||||||
| Moller Plesset perturbation | MP2 | 902 | 923 | 894 | 929 | 898 | 896 | 913 |
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