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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 | 1092 |
---|---|---|
composite | G4 | 1006 |
molecular mechanics | DREIDING | 1532 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1378 | 1030 | 1056 | 1017 | 1069 | 1069 | 1067 | 1066 | 1065 | 1066 | 1066 | 1053 | 1063 | 1065 | 1067 | 1063 | 1065 | 1067 | 1063 | |
density functional | LSDA | 1226 | 997 | 1004 | 984 | 1011 | 1011 | 1010 | 1014 | 1014 | 1009 | 1000 | 1012 | 998 | |||||||
BLYP | 960 | 969 | 944 | 971 | 971 | 969 | 972 | 972 | 969 | 963 | 960 | ||||||||||
B1B95 | 1242 | 1015 | 980 | 1025 | 1018 | 1017 | 1021 | 1021 | 1016 | 1008 | 1024 | 1010 | |||||||||
B3LYP | 1230 | 991 | 1003 | 976 | 1009 | 1009 | 1007 | 1009 | 1009 | 1006 | 1010 | 994 | 1000 | 1010 | 1012 | 1008 | 1011 | 1011 | |||
B3LYPultrafine | 1008 | 1008 | |||||||||||||||||||
B3PW91 | 996 | 1009 | 984 | 1017 | 1017 | 1017 | 1018 | 1018 | 1015 | 1005 | |||||||||||
mPW1PW91 | 1270 | 1003 | 1017 | 991 | 1026 | 1026 | 1025 | 1026 | 1026 | 1023 | 1024 | 1014 | |||||||||
M06-2X | 990 | 1004 | 1033R | ||||||||||||||||||
PBEPBE | 970 | 980 | 957 | 986 | 986 | 985 | 986 | 986 | 983 | 987 | 976 | 986 | 974 | 988 | |||||||
PBEPBEultrafine | 985 | ||||||||||||||||||||
PBE1PBE | 1027 | ||||||||||||||||||||
HSEh1PBE | 1001 | 1023 | 1022 | 1022 | |||||||||||||||||
TPSSh | 1005 | 1005 | 1003 | 1005 | |||||||||||||||||
wB97X-D | 1021 | 1042 | 1040 | 1042 | 1025 | 1040 | 1041 | 1039 | |||||||||||||
B97D3 | 951 | 968 | 966 | 967 | 967 | 956 | 967 | 966 | 968R | ||||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 962 | 988 | 956 | 1024 | 1024 | 1020 | 1009 | 1009 | 1001 | 983 | 991 | 995 | 1001 | 975 | 990 | 1000 | 997 | |||
MP2=FULL | 962 | 1028 | 1028 | 1024 | 1010 | 1010 | 1015 | 976 | 1010 | ||||||||||||
MP3 | 1057 | ||||||||||||||||||||
MP3=FULL | 1061 | 1057 | |||||||||||||||||||
MP4 | 962 | 951 | 946 | ||||||||||||||||||
B2PLYP | 1005 | 996 | |||||||||||||||||||
B2PLYP=FULLultrafine | 1006R | 988R | 1000R | 999 | |||||||||||||||||
Configuration interaction | CID | 1055 | 1043 | ||||||||||||||||||
CISD | 1039 | ||||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 917 | 1001 | 1001 | 999 | 990 | 990 | 976 | 995 | 998 | |||||||||||
QCISD(T) | 984 | 970 | |||||||||||||||||||
Coupled Cluster | CCD | 1044 | 1031 | 1014 | |||||||||||||||||
CCSD | 1029 | 1017 | |||||||||||||||||||
CCSD(T) | 933 | 999 | 999 | 997 | 985 | 985 | 978 | 967 | 980 | 956 | 976 | 981 | |||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1002 | 1058 | 995 | 1052 | 1004 | 1071 | 1058 | ||
density functional | B1B95 | 3739 | ||||||||
B3LYP | 947 | 991 | 943 | 983 | 950 | 1025 | 1000 | |||
PBEPBE | 977 | |||||||||
Moller Plesset perturbation | MP2 | 927 | 974 | 927 | 987 | 941 | 1013 | 978 |
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