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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 | PM3 | 2326 |
|---|---|---|
| PM6 | 1014 | |
| composite | G2 | 1007 |
| G3 | 973 | |
| G3B3 | 1055 | |
| G3MP2 | 973 | |
| G4 | 968 | |
| CBS-Q | 1007 |
| 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1635 | 966 | 987 | 968 | 1007 | 1011 | 1011 | 972 | 978 | 997 | 972 | 926 | ||
| ROHF | 966 | 987 | 968 | 1007 | 1011 | 1007 | 972 | 978 | 972 | 927 | |||||
| density functional | LSDA | 1453 | 937 | 967 | 953 | 1006 | 1007 | 1007 | 995 | 995 | 999 | 995 | 939 | ||
| BLYP | 1389 | 892 | 927 | 909 | 958 | 960 | 960 | 950 | 952 | 960 | 952 | 894 | |||
| B1B95 | 1476 | 976 | 955 | 1006 | 1006 | 1011 | 981 | 986 | 999 | 985 | 912 | ||||
| B3LYP | 1459 | 931 | 962 | 944 | 993 | 996 | 996 | 979 | 981 | 991 | 980 | 925 | |||
| B3LYPultrafine | 932 | 990 | 993 | 993 | 977 | 987 | 980 | 926 | |||||||
| B3PW91 | 1469 | 920 | 953 | 938 | 993 | 995 | 995 | 980 | 982 | 991 | 981 | 918 | |||
| mPW1PW91 | 1485 | 931 | 962 | 947 | 1002 | 1004 | 1004 | 987 | 988 | 997 | 986 | 924 | |||
| M06-2X | 1489 | 991 | 1012 | 1010 | 1019 | 1021 | 1021 | 991 | 993 | 999 | 1016R | 991 | |||
| PBEPBE | 1408 | 891 | 927 | 911 | 965 | 967 | 967 | 957 | 959 | 964 | 959 | 896 | |||
| PBEPBEultrafine | 897 | 962 | 964 | 964 | 955 | 960 | 959 | 899 | |||||||
| PBE1PBE | 1487 | 962 | 947 | 1001 | 1000 | 1002 | 985 | 987 | 995 | 985 | 925 | ||||
| HSEh1PBE | 1483 | 932 | 965 | 948 | 1000 | 1003 | 1004 | 987 | 988 | 997 | 987 | 924 | |||
| TPSSh | 1471 | 926 | 956 | 942 | 993 | 996 | 998 | 979 | 981 | 989 | 978 | 922 | |||
| wB97X-D | 1472 | 936 | 921 | 881 | 961 | 957 | 956 | 1035 | 1028 | 1031 | 1026 | 914 | 956 | ||
| B97D3 | 1409 | 874 | 909 | 917 | 955 | 960 | 959 | 913 | 917 | 933 | 917 | 881 | dnf | ||
| 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 | ||
| Moller Plesset perturbation | MP2 | 1542 | 919 | 947 | 922 | 973 | 992 | 992 | 986 | 1021 | 962 | 1012 | 923 | ||
| MP2=FULL | 1539 | 915 | 945 | 922 | 973 | 992 | 992 | 987 | 1023 | 961 | 1016 | 924 | |||
| ROMP2 | 1542 | 947 | 921 | 973 | 992 | 992 | 986 | 1020 | 961 | 1012 | 922 | ||||
| MP3 | 950 | 976 | 1005 | 915 | |||||||||||
| MP3=FULL | 888 | 921 | 899 | 950 | 975 | 975 | 970 | 1018 | 945 | 1008 | 915 | ||||
| MP4 | 874 | 933 | 1008 | 999 | 906 | ||||||||||
| MP4=FULL | 870 | 933 | 1010 | 1003 | |||||||||||
| B2PLYP | 1490 | 929 | 960 | 940 | 991 | 999 | 999 | 985 | 997 | 984 | 994 | 927 | |||
| B2PLYP=FULL | 1489 | 928 | 958 | 940 | 991 | 999 | 987 | 985 | 997 | 984 | 995 | 927 | |||
| B2PLYP=FULLultrafine | 1489 | 930 | 959 | 940 | 990 | 997 | 998 | 984 | 996 | 981 | 995 | 928 | |||
| Configuration interaction | CID | 869 | 899 | 880 | 934 | 972 | 1007 | ||||||||
| CISD | 839 | 875 | 849 | 911 | 968 | 1004 | |||||||||
| 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 | ||
| Quadratic configuration interaction | QCISD | 839 | 875 | 848 | 897 | 931 | 931 | 923 | 983 | 907 | 981 | 883 | |||
| QCISD(T) | 896 | 922 | 982 | 882 | |||||||||||
| QCISD(T)=FULL | 896 | 929 | 985 | ||||||||||||
| QCISD(TQ) | 895 | 929 | 982 | ||||||||||||
| QCISD(TQ)=FULL | 895 | 929 | 986 | ||||||||||||
| Coupled Cluster | CCD | 869 | 899 | 879 | 929 | 957 | 957 | 951 | 1004 | 928 | 994 | 902 | |||
| CCSD | 898 | 908 | 982 | 883 | |||||||||||
| CCSD=FULL | 898 | 908 | 985 | 882 | |||||||||||
| CCSD(T) | 896 | 930 | 929 | 923 | 983 | 904 | 982 | 882 | |||||||
| CCSD(T)=FULL | 896 | 989 | 881 | ||||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 997 | 886 | 973 | 986 | 971 | ||||
| ROHF | 971 | |||||||||
| density functional | LSDA | 990 | ||||||||
| BLYP | 949 | |||||||||
| B1B95 | 940 | 988 | ||||||||
| B3LYP | 939 | 852 | 937 | 966 | 977 | |||||
| B3LYPultrafine | 977 | |||||||||
| B3PW91 | 974 | |||||||||
| mPW1PW91 | 980 | |||||||||
| M06-2X | 994 | |||||||||
| PBEPBE | 954 | |||||||||
| PBEPBEultrafine | 954 | |||||||||
| PBE1PBE | 980 | |||||||||
| HSEh1PBE | 981 | |||||||||
| TPSSh | 973 | |||||||||
| wB97X-D | 944 | 854 | 886 | 931 | 962 | |||||
| B97D3 | 924 | |||||||||
| Moller Plesset perturbation | MP2 | 941 | 854 | 927 | 944 | 977 | ||||
| MP2=FULL | 1012 | |||||||||
| ROMP2 | 977 | |||||||||
| MP3 | 973 | |||||||||
| MP3=FULL | 1007 | |||||||||
| MP4 | 967 | |||||||||
| MP4=FULL | 1000 | |||||||||
| B2PLYP | 981 | |||||||||
| B2PLYP=FULL | 992 | |||||||||
| B2PLYP=FULLultrafine | 991 | |||||||||
| Configuration interaction | CID | 965 | ||||||||
| CISD | 956 | |||||||||
| Quadratic configuration interaction | QCISD | 956 | ||||||||
| QCISD(T) | 955 | |||||||||
| QCISD(T)=FULL | 984 | |||||||||
| QCISD(TQ) | dnf | |||||||||
| QCISD(TQ)=FULL | 984 | |||||||||
| Coupled Cluster | CCD | 965 | ||||||||
| CCSD | 956 | |||||||||
| CCSD=FULL | 984 | |||||||||
| CCSD(T) | 955 | |||||||||
| CCSD(T)=FULL | 984 |
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