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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 | 935 |
---|---|---|
PM6 | 877 | |
composite | G2 | 830 |
G3 | 830 | |
G3B3 | 971 | |
G3MP2 | 829 | |
G4 | 980 | |
CBS-Q | 829 |
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 915 | 775 | 842 | 757 | 830 | 830 | 819 | 828 | 828 | 832 | 809 | 806 | 820 | 824 | 801 | 819 | 824 | 822 | 821 | 822 | 821 | |
ROHF | 1006 | 1118 | 986 | 1110 | 1110 | 1101 | 1114 | 1114 | 1097 | 1091 | 1105 | 1109 | 1079 | 1101 | 1108 | 822 | |||||||
density functional | LSDA | 1132 | 987 | 987 | 903 | 977 | 977 | 974 | 987 | 987 | 985 | 977 | 963 | 985 | 961 | 984 | 988 | 987 | 987 | ||||
BLYP | 1085 | 882 | 939 | 858 | 927 | 927 | 923 | 936 | 936 | 937 | 926 | 916 | 936 | 939 | 937 | 938 | |||||||
B1B95 | 1136 | 989 | 901 | 987 | 987 | 984 | 994 | 994 | 992 | 985 | 973 | 988 | 993 | 969 | 986 | 992 | 994 | 993 | 994 | ||||
B3LYP | 1127 | 910 | 981 | 885 | 971 | 971 | 967 | 981 | 981 | 981 | 968 | 958 | 979 | 984 | 955 | 977 | 983 | 982 | 980 | 981 | |||
B3LYPultrafine | 971 | 968 | 959 | 978 | 955 | 976 | 981 | ||||||||||||||||
B3PW91 | 1132 | 912 | 984 | 890 | 979 | 979 | 977 | 988 | 988 | 987 | 975 | 965 | 985 | 988 | 987 | 987 | |||||||
mPW1PW91 | 1132 | 909 | 987 | 886 | 984 | 984 | 982 | 994 | 994 | 993 | 979 | 970 | 990 | 967 | 989 | 994 | 992 | 993 | |||||
M06-2X | 1158 | 908 | 1017 | 893 | 993 | 993 | 990 | 1000 | 1000 | 1003 | 1005R | 988 | 972 | 995 | 967 | 993 | 1003 | 1001 | 1002 | ||||
PBEPBE | 1107 | 899 | 956 | 877 | 949 | 949 | 946 | 956 | 956 | 956 | 945 | 937 | 954 | 958 | 934 | 952 | 957 | 957 | 955 | 956 | |||
PBEPBEultrafine | 949 | 946 | 938 | 954 | 935 | 952 | 956 | ||||||||||||||||
PBE1PBE | 1138 | 990 | 890 | 987 | 987 | 984 | 996 | 996 | 995 | 981 | 973 | 992 | 969 | 990 | 994 | ||||||||
HSEh1PBE | 1136 | 985 | 885 | 982 | 982 | 992 | 992 | 991 | 977 | 968 | 965 | 987 | 992 | 990 | 991 | ||||||||
TPSSh | 902 | 969 | 885 | 973 | 973 | 970 | 980 | 980 | 967 | 959 | 977 | 955 | 975 | 979 | |||||||||
wB97X-D | 1012 | 1012 | 1009 | 1020 | 1003 | 1009 | 1013 | 1011 | |||||||||||||||
B97D3 | 872 | 932 | 930 | 939 | 943 | 927 | 937 | 935 | 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 | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 921 | 790 | 898 | 768 | 883 | 883 | 880 | 895 | 895 | 900 | 869 | 855 | 898 | 925 | 851 | 900 | 926 | 905 | 908 | 906 | ||
MP2=FULL | 923 | 790 | 900 | 769 | 890 | 890 | 886 | 899 | 899 | 913 | 870 | 860 | 914 | 950 | 860 | 924 | 957 | 924 | 936 | 916 | |||
ROMP2 | 1200 | 1019 | 1019 | 960 | 1013 | 1013 | 1001 | 1009 | 1009 | 1002 | 990 | 978 | 992 | 966 | 992 | 989 | 993 | ||||||
MP3 | 883 | 878 | 865 | 845 | 890 | 896 | 898 | 896 | |||||||||||||||
MP3=FULL | 888 | 884 | 865 | 850 | 902 | 902 | |||||||||||||||||
MP4 | 796 | 907 | 917 | 890 | 866 | 916 | 858 | 917 | 924 | 926 | 923 | ||||||||||||
MP4=FULL | 796 | 912 | 920 | 872 | 931 | 867 | 940 | 933 | |||||||||||||||
B2PLYP | 1189 | 937 | 1051 | 910 | 1054 | 1054 | 1053 | 1069 | 1069 | 1069 | 1050 | 1038 | 1070 | 1035 | 1068 | 1073 | 1071 | 1073 | |||||
B2PLYP=FULL | 1190 | 938 | 1052 | 911 | 1055 | 1055 | 1055 | 1070 | 1070 | 1072 | 1051 | 1039 | 1072 | 1037 | 1071 | 1074 | |||||||
B2PLYP=FULLultrafine | 1055R | 1040R | 1072R | 1071 | |||||||||||||||||||
Configuration interaction | CID | 791 | 896 | 764 | 874 | 878 | 878 | ||||||||||||||||
CISD | 939 | 820 | 924 | 929 | 923 | ||||||||||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 868 | 966 | 844 | 968 | 968 | 964 | 973 | 973 | 971 | 951 | 934 | 967 | 924 | 965 | 970 | 968 | 971 | |||||
QCISD(T) | 973 | 958 | 941 | 976 | 931 | 973 | 976 | 971 | 976 | ||||||||||||||
Coupled Cluster | CCD | 797 | 905 | 769 | 884 | 884 | 880 | 889 | 889 | 888 | 865 | 844 | 883 | 835 | 883 | 890 | 890 | 891 | |||||
CCSD | 973 | 957 | 940 | 973 | 987 | 931 | 970 | 986 | 975 | 973 | 976 | ||||||||||||
CCSD=FULL | 978 | 957 | 945 | 982 | 1000 | 937 | 984 | 1001 | 981 | ||||||||||||||
CCSD(T) | 970 | 956 | 939 | 972 | 983 | 929 | 969 | 982 | 972 | 966 | 972 | ||||||||||||
CCSD(T)=FULL | 1096 | 956 | 943 | 981 | 997 | 934 | 977 | 996 | 988 | 988 | 980 | ||||||||||||
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 | aug-cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 742 | 803 | 733 | 801 | 784 | 770 | 823 | ||
density functional | B3LYP | 864 | 946 | 864 | 945 | 769 | 902 | 984 | ||
PBEPBE | 958 | |||||||||
Moller Plesset perturbation | MP2 | 751 | 846 | 747 | 858 | 787 | 782 | 911 |
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