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 | |
---|---|---|
composite | G2 | 9.033 |
G3 | 9.133 | |
G4 | 9.113 | |
CBS-Q | 9.052 |
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 | 7.596 | 8.995 | 8.995 | 9.214 | 8.885 | 8.885 | 8.993 | 8.997 | 8.997 | 8.847 | 9.009 | 9.147 | 8.912 | 8.898 | 8.911 | 8.903 | 8.912 | 8.910 | ||
ROHF | 8.985 | 8.985 | 8.878 | 8.878 | 8.988 | 8.991 | 9.147 | 8.912 | |||||||||||||
density functional | LSDA | 8.080 | 9.433 | 9.433 | 9.620 | 9.367 | 9.367 | 9.535 | 9.496 | 9.496 | 9.367 | 9.599 | 9.449 | 9.588 | 9.449 | ||||||
BLYP | 7.621 | 8.978 | 8.978 | 9.160 | 8.931 | 8.931 | 9.131 | 9.056 | 9.056 | 8.939 | 9.161 | ||||||||||
B1B95 | 7.710 | 8.998 | 8.998 | 9.200 | 9.038 | 9.038 | 8.903 | 9.167 | |||||||||||||
B3LYP | 7.852 | 9.179 | 9.179 | 9.373 | 9.112 | 9.112 | 9.284 | 9.230 | 9.230 | 9.108 | 9.305 | 9.349 | 9.181 | 9.202 | 9.195 | 9.181 | |||||
B3LYPultrafine | 9.112 | 9.202 | |||||||||||||||||||
B3PW91 | 7.901 | 9.181 | 9.181 | 9.388 | 9.097 | 9.097 | 9.242 | 9.210 | 9.210 | 9.081 | 9.335 | 9.143 | |||||||||
mPW1PW91 | 7.905 | 9.159 | 9.185 | 9.393 | 9.073 | 9.073 | 9.221 | 9.186 | 9.209 | 9.077 | 9.138 | 9.138 | |||||||||
M06-2X | 9.114 | 8.960 | |||||||||||||||||||
PBEPBE | 7.750 | 9.086 | 9.019 | 9.019 | 9.199 | 9.133 | 9.133 | 9.015 | 9.256 | 9.086 | 9.086 | ||||||||||
PBE1PBE | 9.072 | ||||||||||||||||||||
HSEh1PBE | 9.158 | 9.070 | 9.221 | 9.117 | |||||||||||||||||
TPSSh | 9.006 | 9.146 | 8.985 | 9.043 | |||||||||||||||||
wB97X-D | 8.906 | 8.806 | 8.963 | 8.942 | 9.031 | 8.963 | 8.864 | 8.877 | |||||||||||||
B97D3 | 8.749 | 8.632 | 8.784 | 8.724 | 8.707 | 8.876 | 8.667 | 8.696 | |||||||||||||
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 | 7.263 | 8.808 | 8.808 | 9.036 | 8.832 | 8.832 | 8.998 | 8.938 | 8.938 | 8.842 | 8.959 | 9.051 | 8.928 | 8.935 | 9.069 | 8.957 | 8.928 | |||
MP2=FULL | 7.262 | 8.811 | 8.831 | 8.831 | 8.995 | 8.945 | 8.945 | 8.946 | |||||||||||||
MP3 | 8.898 | ||||||||||||||||||||
MP3=FULL | 8.896 | 9.040 | |||||||||||||||||||
MP4 | 8.843 | 8.946 | |||||||||||||||||||
B2PLYP | 8.952 | 9.028 | |||||||||||||||||||
Configuration interaction | CID | 8.892 | 8.998 | ||||||||||||||||||
CISD | 8.885 | ||||||||||||||||||||
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 | 8.858 | 8.878 | 8.878 | 9.034 | 8.991 | 8.991 | 9.102 | 8.973 | 8.973 | |||||||||||
QCISD(T) | 8.881 | ||||||||||||||||||||
Coupled Cluster | CCD | 8.892 | 9.001 | ||||||||||||||||||
CCSD | 8.889 | ||||||||||||||||||||
CCSD(T) | 9.104 | 8.976 | 9.116 | 9.004 | 8.976 | ||||||||||||||||
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 | 9.504 | 9.161 | 9.442 | 9.092 | 9.463 | 9.153 | 8.964 | ||
density functional | B3LYP | 9.612 | 9.304 | 9.561 | 9.252 | 9.638 | 9.269 | 9.255 | ||
PBEPBE | 9.175 | |||||||||
Moller Plesset perturbation | MP2 | 9.377 | 9.145 | 9.338 | 9.094 | 9.312 | 8.906 | 8.978 |