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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 | PM6 | 980 |
---|---|---|
composite | G2 | 1095R |
G3 | 1063R | |
G3B3 | 933 | |
G3MP2 | 1063R | |
G4 | 927 | |
CBS-Q | 1071R |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 967R | 965R | 1051R | 934R | 1103 | 1095R | 1097R | 1052R | 1052R | 1131R | 1091R | 1069 | 1054R | 1096R | 1094R | 1056R | 1092R | 1093R | 1056R | 1092R |
ROHF | 986 | 990 | 1072 | 980 | 1112 | 1112 | 1116 | 1074 | 1074 | 1153 | 1115 | 1093 | 1075 | 1121 | 1119 | 1077 | 1117 | 1118 | 1078 | 1117 | |
density functional | LSDA | 899 | 894 | 928 | 829 | 938 | 938 | 944 | 890 | 890 | 968 | 902 | 929 | 911 | |||||||
BLYP | 851 | 828 | 860 | 762 | 874 | 874 | 879 | 825 | 825 | 905 | 863R | 837R | 838 | 865 | 840R | 862R | 840R | 862R | |||
B1B95 | 924 | 913 | 947 | 856 | 975R | 965 | 972 | 917 | 917 | 993 | 970R | 947R | 929 | 967 | 945 | 971R | 933R | 971R | |||
B3LYP | 916 | 893 | 925 | 830 | 937 | 937 | 942 | 890 | 890 | 967 | 932R | 907 | 902 | 929 | 933R | 910 | 929 | 930 | 908R | 932R | |
B3LYPultrafine | 885R | 936R | 936R | 943R | 889R | 970R | 932R | 909R | 899R | 933R | 908R | 932 | 908R | 932R | |||||||
B3PW91 | 921 | 907 | 942 | 848 | 957 | 957 | 963 | 910 | 910 | 986 | 954R | 931R | 921 | 950 | 930R | 954R | 930R | 954R | |||
mPW1PW91 | 935 | 921 | 956 | 863 | 972 | 972 | 978 | 925 | 925 | 1003 | 970R | 947R | 936 | 967 | 946R | 970R | 946R | 970R | |||
M06-2X | 961R | 948R | 984R | 890R | 992 | 1009R | 1016R | 961R | 961R | 1037R | 1001R | 978R | 970R | 1003R | 978R | 1002R | 979R | 1002R | |||
PBEPBE | 864 | 851 | 889 | 789 | 905 | 905 | 911 | 855 | 855 | 933 | 896R | 870R | 869 | 895 | 873R | 895R | 873R | 895R | |||
PBEPBEultrafine | 843R | 899R | 899R | 907R | 849R | 934R | 896R | 870R | 862R | 895R | 873R | 895R | 873R | 895R | |||||||
PBE1PBE | 929R | 952R | 952R | 858R | 974 | 975R | 982R | 928R | 928R | 1009R | 972R | 948R | 938R | 973R | 947R | 972R | 947R | 972R | |||
HSEh1PBE | 923R | 909R | 946R | 852R | 969R | 969R | 973 | 922R | 922R | 1003R | 966R | 943R | 931R | 967R | 941R | 966R | 941R | 966R | |||
TPSSh | 896R | 878R | 914R | 825R | 940 | 937R | 946 | 890R | 890R | 970R | 933R | 909R | 900R | 931 | 934R | 910R | 934R | 934R | 911R | 934R | |
wB97X-D | 948R | 948R | 980R | 880R | 995R | 995R | 999R | 936R | 936R | 1026R | 985R | 952R | 952R | 979R | 979R | 960R | 979R | 979R | 961R | 979R | |
B97D3 | 854R | 835R | 871R | 782R | 887R | 887R | 896R | 842R | 842R | 924R | 886R | 862R | 852R | 886R | 887R | 861R | 886R | 887R | 862R | 886R | |
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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1220 | 1191 | 1052 | 1195 | 944 | 944 | 936 | 906 | 906 | 974 | 948R | 926 | 941 | 956 | 954R | 929 | 955R | 960R | 929R | 956R |
MP2=FULL | 1220 | 1190 | 1053 | 1194 | 944 | 944 | 938 | 902 | 902 | 991 | 951R | 924R | 942 | 959 | 952R | 931R | 963R | 964R | 931R | 969R | |
ROMP2 | 1223 | 1149 | 1149 | 1501 | 868 | 868 | 955 | 840 | 840 | 937 | 951 | 892 | 747 | 926 | 950 | 952 | 953 | ||||
MP3 | 987 | 987 | 1005 | 976 | 960 | 1013 | 967 | 1012 | |||||||||||||
MP3=FULL | 1099 | 991 | 1047 | 990 | 990 | 998 | 949 | 949 | 1049 | 1012 | 975 | 962 | 1017 | 970 | 1021 | 971 | 1026 | ||||
MP4 | 1117 | 1013 | 913 | 865 | 911 | 889 | 895 | 917 | 897 | 917 | 897 | 919 | |||||||||
MP4=FULL | 1013 | 915 | 861 | 913 | 896 | 920 | 899 | 926 | 899 | 932 | |||||||||||
B2PLYP | 839R | 871R | 768R | 894 | 892R | 901 | 843R | 843 | 938R | 899R | 865R | 855R | 900 | 865R | 900R | 865R | 900R | ||||
B2PLYP=FULL | 843 | 871R | 769R | 895 | 893R | 902 | 843R | 843R | 945R | 900R | 865R | 855R | 903R | 866R | 903R | 867R | 906R | ||||
B2PLYP=FULLultrafine | 839R | 871R | 769R | 893R | 893R | 901R | 843R | 843R | 945R | 900R | 865R | 855R | 903R | 866R | 903R | 867R | 906R | ||||
Configuration interaction | CID | 1178 | 1094 | 1009 | 1049 | 1011 | 976 | 1032 | 984 | 1044 | 992 | 1044 | |||||||||
CISD | 875 | 939 | 968 | 900 | 991 | 954 | 1015 | 961 | 1029 | 973 | 1029 | ||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 478 | 650 | 882 | 495 | 940 | 940 | 945 | 894 | 894 | 992 | 959 | 919 | 900 | 969 | 915 | 966 | 916 | 968 | ||
QCISD(T) | 902 | 894 | 921 | 882 | 865 | 929 | 879 | 926 | 880 | 928 | |||||||||||
QCISD(T)=FULL | 907 | 914 | 927 | 868 | 935 | 932 | 884 | 939 | 943 | 885 | 945 | ||||||||||
Coupled Cluster | CCD | 1189 | 1113 | 1004 | 1073 | 985 | 985 | 989 | 948 | 948 | 1030 | 1003 | 971 | 961 | 1010 | 966 | 1009 | 966 | 1010 | ||
CCSD | 944 | 944 | 951 | 902 | 902 | 997 | 966 | 926 | 907 | 974 | 978 | 920 | 972 | 983 | 921 | 974 | |||||
CCSD=FULL | 948 | 1018 | 974 | 926 | 910 | 980 | 979 | 924 | 984 | 990 | 926 | 990 | |||||||||
CCSD(T) | 908 | 908 | 915 | 864 | 865 | 960 | 928 | 890 | 872 | 935 | 941 | 886 | 933 | 943 | 887 | 935 | |||||
CCSD(T)=FULL | 912 | 935 | 890 | 875 | 944 | 938 | 891 | 945 | 949 | 892 | 951 | ||||||||||
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-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 | 892R | 886R | 887R | 891R | 1092R | 1095R | |||
ROHF | 1117 | 1120 | ||||||||
density functional | LSDA | 929R | ||||||||
BLYP | 857R | 863R | ||||||||
B1B95 | 881 | 968R | 972R | |||||||
B3LYP | 796 | 796 | 797 | 801 | 928R | 933R | ||||
B3LYPultrafine | 928R | 933R | ||||||||
B3PW91 | 950R | 956R | ||||||||
mPW1PW91 | 967R | 972R | ||||||||
M06-2X | 997R | 1003R | ||||||||
PBEPBE | 891R | 896R | ||||||||
PBEPBEultrafine | 891R | 896R | ||||||||
PBE1PBE | 969R | 974R | ||||||||
HSEh1PBE | 963R | 967R | ||||||||
TPSSh | 930R | 933R | ||||||||
wB97X-D | 838R | 837R | 843R | 847R | 975R | 978R | ||||
B97D3 | 881R | 887R | ||||||||
Moller Plesset perturbation | MP2 | 1231 | 1231 | 1206 | 1200 | 957R | 951R | |||
MP2=FULL | 958R | 950R | ||||||||
ROMP2 | 927 | 938 | ||||||||
MP3 | 1011 | 1007 | ||||||||
MP3=FULL | 1014 | 1008 | ||||||||
MP4 | 917 | dnf | ||||||||
MP4=FULL | 919 | 910 | ||||||||
B2PLYP | 897R | 899R | ||||||||
B2PLYP=FULL | 898R | 899R | ||||||||
B2PLYP=FULLultrafine | 898R | 899R | ||||||||
Configuration interaction | CID | 1041 | 1042 | |||||||
CISD | 1026 | 1028 | ||||||||
Quadratic configuration interaction | QCISD | 966 | 962 | |||||||
QCISD(T) | 927 | 923 | ||||||||
QCISD(T)=FULL | 931 | 924 | ||||||||
Coupled Cluster | CCD | 1008 | 1004 | |||||||
CCSD | 972 | 967 | ||||||||
CCSD=FULL | 976 | 969 | ||||||||
CCSD(T) | 933 | 929 | ||||||||
CCSD(T)=FULL | 941 | 930 |
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