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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 | 924 |
---|---|---|
PM6 | 617 | |
composite | G2 | 1031 |
G3 | 1031 | |
G3B3 | 1007 | |
G3MP2 | 1031R | |
G4 | 992 | |
CBS-Q | 1024 | |
molecular mechanics | DREIDING | 1269 |
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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1299R | 1082 | 1082 | 995 | 1031 | 1031 | 928 | 980 | 980R | 1011 | 937 | 906R | 1002R | 939R | 945R | 928R | 934R | 942R | 939 | 981R | 936R | 925R | 932R | |
density functional | LSDA | 1146 | 1043 | 1043 | 975 | 1016 | 1016 | 899 | 973 | 973 | 998 | 887 | 990 | 925 | 903 | 911 | 925 | 967 | 924 | ||||||
BLYP | 1114 | 994 | 994 | 939 | 977 | 977 | 855 | 971 | 939 | 967 | 884R | 858 | 963 | 895 | 856 | 875R | 939 | 893 | 859R | 874R | |||||
B1B95 | 1157 | 1041 | 1041 | 963 | 1004 | 1000 | 866 | 952 | 952 | 981 | dnf | 873 | 975 | 905 | dnf | 890 | 905 | 956 | dnf | 905R | |||||
B3LYP | 1179 | 1037 | 1037 | 970 | 1007 | 1007 | 884 | 962 | 962 | 992 | 907 | 879 | 986 | 916 | 911 | 886 | 899 | 905 | 917 | 962 | 917 | 886R | 900R | ||
B3LYPultrafine | 1045 | 1012 | 1010 | 889 | 964 | 995R | 909R | 884 | 990 | 919 | 890 | 901 | 962 | 917 | 886R | 900R | |||||||||
B3PW91 | 1158 | 1024 | 1024 | 958 | 995 | 995 | 879 | 950 | 950 | 979 | 901R | 869 | 970 | 905 | 880 | 894R | 947 | 903 | 879R | 893R | |||||
mPW1PW91 | 1172 | 1037 | 1037 | 966 | 1004 | 1004 | 888 | 958 | 958 | 988 | 909R | 878 | 977 | 913 | 887 | 899 | 913 | 953 | 911 | 889R | 900R | ||||
M06-2X | 1260 | 1080 | 1080 | 988 | 1023 | 1023 | 909 | 974 | 974 | 1004 | 940R | 903 | 996 | 935 | 909 | 925 | 971 | 932 | 918R | 931R | |||||
PBEPBE | 1102 | 995 | 996 | 938 | 976 | 976 | 858 | 937 | 937 | 965 | 883 | 859 | 957 | 894 | 859 | 874 | 894 | 934 | 891 | 862R | 875R | ||||
PBEPBEultrafine | 1003 | 981 | 981 | 863 | 940 | 970R | 886R | 865 | 963 | 897 | 865 | 877 | 934 | 891 | 862R | 875R | |||||||||
PBE1PBE | 1179 | 1041 | 1041 | 971 | 1007 | 1007 | 890 | 961 | 961 | 991 | 912R | 881 | 982 | 916 | 891 | 902 | 959 | 914 | 892R | 903R | |||||
HSEh1PBE | 1178 | 1039 | 1039 | 971 | 1008 | 1008 | 889 | 961 | 961 | 991 | 911R | 879 | 983 | 915 | 890 | 901 | 959 | 913 | 891R | 903R | |||||
TPSSh | 1134R | 1017 | 1017 | 953 | 992 | 990 | 873 | 946 | 950R | 982R | 898R | 867 | 965 | 902 | 910R | 874 | 888 | 901R | 942 | 900 | 876R | 891R | |||
wB97X-D | 1172R | 1015R | 1015R | 946R | 975R | 975R | 861R | 925R | 925R | 955R | 875R | 855R | 949R | 880R | 874R | 863R | 859R | 870R | 861R | 859R | |||||
B97D3 | 1068R | 978R | 978R | 915R | 956R | 956R | 838R | 920R | 920R | 948R | 865R | 838R | 933R | 878R | 877R | 840R | 858R | 867R | 838R | 857R | |||||
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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1208 | 1058 | 1058 | 963 | 1001 | 1001 | 864 | 960 | 960 | 977 | 884R | 872 | 975 | 902 | 898 | 863 | 876 | 884 | 902 | 953 | 899 | 861R | 875R | |
MP2=FULL | 1208 | 1058 | 1058 | 963 | 1002 | 1002 | 902 | 964 | 964 | 978 | 892R | 871 | 975 | 912 | 914 | 939 | 892 | 910 | 954 | 903 | 883R | 901R | |||
MP3 | 1015 | 1015 | 912 | 887 | 988 | 923 | 967 | 919 | 889 | 905 | |||||||||||||||
MP3=FULL | 1074 | 1074 | 976 | 1017 | 1017 | 936 | 977 | 977 | 995 | 920 | 886 | 988 | 933 | 977 | 922 | 968 | 923 | 913 | 932 | ||||||
MP4 | 1036 | 992 | 954 | 954 | 878 | 869 | 967 | 899 | 854 | 870 | 899 | 945 | 896 | 852 | 869 | ||||||||||
MP4=FULL | 1036 | 994 | 959 | 888 | 967 | 910 | 946 | 887 | 947 | 900 | 881 | 898 | |||||||||||||
B2PLYP | 1171 | 1048 | 1048 | 972 | 1010 | 1009 | 882 | 965 | 965 | 991 | 903R | 881 | 986 | 915 | 882 | 896 | 962 | 912 | 881R | 894R | |||||
B2PLYP=FULL | 1171 | 1048 | 1048 | 972 | 1010 | 1010 | 894 | 966 | 966 | 991 | 906R | 881 | 986 | 918 | 906 | 899 | 963 | 914 | 887R | 902R | |||||
B2PLYP=FULLultrafine | 1166R | 1053R | 1053R | 974R | 1012R | 1012R | 896R | 967R | 967R | 993R | 906R | 884R | 988R | 920R | 908R | 901R | 897 | 887R | 902R | ||||||
Configuration interaction | CID | 1069 | 1069 | 974 | 1014 | 971 | 911 | 985 | 922 | 965 | 918 | 888 | 905 | ||||||||||||
CISD | 1062 | 1062 | 969 | 1010 | 968 | 908 | 981 | 920 | 962 | 916 | 884 | 901 | |||||||||||||
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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 1050 | 1050 | 959 | 1000 | 1000 | 874 | 960 | 960 | 981 | 897 | 877 | 974 | 911 | 873 | 890 | 911 | 953 | 907 | 871 | 888 | ||||
QCISD(T) | 1001 | 959 | 892 | 874 | 973 | 907 | 869 | 884 | 952 | 904 | 867 | 883 | |||||||||||||
QCISD(T)=FULL | 1003 | 916 | 901 | 974 | 919 | 924 | 960 | 901 | 922 | 954 | 908 | 894 | 911 | ||||||||||||
Coupled Cluster | CCD | 1068 | 1068 | 972 | 1011 | 1011 | 885 | 968 | 968 | 990 | 905 | 882 | 984 | 917 | 884 | 899 | 963 | 914 | 882 | 898 | |||||
CCSD | 1006 | 1006 | 881 | 964 | 964 | 986 | 901 | 879 | 979 | 914 | 915 | 880 | 895 | 905 | 958 | 911 | 878 | 894 | |||||||
CCSD=FULL | 1008 | 987 | 910 | 879 | 979 | 925 | 933 | 969 | 912 | 935 | 959 | 915 | 903 | 922 | |||||||||||
CCSD(T) | 1052 | 1002 | 1002 | 874 | 960 | 961 | 980 | 892 | 875 | 975 | 909 | 907 | 871 | 885 | 895 | 909 | 953 | 905 | 869 | 884 | |||||
CCSD(T)=FULL | 1004 | 902 | 875 | 975 | 920 | 926 | 962 | 902 | 925 | 955 | 909 | 896 | 913 | ||||||||||||
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 | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | 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 | 846 | 850 | 903 | 924 | 931 | 910 | 941R | ||
density functional | BLYP | 892R | ||||||||
B1B95 | 808 | 816 | 921R | |||||||
B3LYP | 842 | 869 | 895 | 917 | 892 | 916R | ||||
B3LYPultrafine | 916R | |||||||||
B3PW91 | 907R | |||||||||
mPW1PW91 | 915R | |||||||||
M06-2X | 938R | |||||||||
PBEPBE | 894R | |||||||||
PBEPBEultrafine | 894R | |||||||||
PBE1PBE | 919R | |||||||||
HSEh1PBE | 917R | |||||||||
TPSSh | 907R | |||||||||
wB97X-D | 835R | 840R | 874R | 896R | 889R | 869R | 877R | |||
B97D3 | 876R | |||||||||
Moller Plesset perturbation | MP2 | 836 | 832 | 866 | 891 | 896 | 876 | 900R | ||
MP2=FULL | 905R | |||||||||
MP3 | 922 | |||||||||
MP3=FULL | 927 | |||||||||
MP4 | 899 | |||||||||
MP4=FULL | 904 | |||||||||
B2PLYP | 914R | |||||||||
B2PLYP=FULL | 916R | |||||||||
B2PLYP=FULLultrafine | 916R | |||||||||
Configuration interaction | CID | 922 | ||||||||
CISD | 919 | |||||||||
Quadratic configuration interaction | QCISD | 910 | ||||||||
QCISD(T) | 907 | |||||||||
QCISD(T)=FULL | 912 | |||||||||
Coupled Cluster | CCD | 916 | ||||||||
CCSD | 914 | |||||||||
CCSD=FULL | 918 | |||||||||
CCSD(T) | 908 | |||||||||
CCSD(T)=FULL | 913 |
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