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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 | PM3 | |
---|---|---|
composite | G4 | 11.190 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 11.848 | 11.917 | 11.917 | 11.950 | 13.781 | 11.690 | 11.862 | 11.711 | 11.696 | 11.728 | 11.720 | |||||||
ROHF | 12.894 | 12.970 | 11.742 | 11.742 | 11.767 | 11.716 | 11.652 | 11.512 | |||||||||||
density functional | LSDA | 9.808 | 11.929 | 11.815 | 12.054 | 11.575 | 11.575 | 11.707 | 11.743 | 11.743 | 11.423 | 11.525 | 11.558 | 11.624 | |||||
BLYP | 9.323 | 11.313 | 11.224 | 11.471 | 11.053 | 11.053 | 11.227 | 11.229 | 11.229 | 10.919 | 10.985 | 11.067 | |||||||
B1B95 | 10.140 | 11.863 | 12.311 | 11.574 | 11.657 | 11.768 | 11.768 | 11.585 | 11.286 | 11.415 | |||||||||
B3LYP | 10.149 | 12.158 | 11.952 | 12.402 | 11.747 | 11.747 | 11.868 | 11.970 | 11.970 | 11.548 | 11.868 | 11.731 | 11.671 | 11.769 | 11.691 | ||||
B3LYPultrafine | 11.748 | 11.692 | |||||||||||||||||
B3PW91 | 10.232 | 12.233 | 12.024 | 12.411 | 11.722 | 11.722 | 11.792 | 11.902 | 11.902 | 11.519 | 11.736 | 11.593 | |||||||
mPW1PW91 | 12.321 | 12.115 | 12.594 | 11.802 | 11.802 | 11.877 | 11.991 | 12.028 | 11.613 | 11.825 | 11.652 | ||||||||
M06-2X | 12.280 | 12.033 | |||||||||||||||||
PBEPBE | 9.431 | 11.457 | 11.110 | 11.110 | 11.243 | 11.251 | 11.251 | 10.969 | 11.064 | 11.079 | |||||||||
PBE1PBE | 11.773 | ||||||||||||||||||
HSEh1PBE | 12.274 | 11.767 | 11.845 | 11.628 | |||||||||||||||
TPSSh | 11.520 | 11.599 | 11.346 | 11.425 | |||||||||||||||
wB97X-D | 12.130 | 11.900 | 11.969 | 12.098 | 11.964 | 11.969 | 11.714 | 11.706 | |||||||||||
B97D3 | 11.631 | 11.220 | 11.329 | 11.359 | 11.199 | 11.292 | 11.170 | 11.201 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 8.259 | 10.655 | 10.662 | 10.662 | 10.798 | 10.713 | 10.713 | 10.734 | 10.750 | 10.651 | 10.823 | 10.875 | ||||||
MP2=FULL | 8.256 | 10.655 | 10.655 | 10.791 | 10.709 | 10.709 | 10.649 | ||||||||||||
MP3 | 11.260 | ||||||||||||||||||
MP3=FULL | 11.255 | 11.359 | |||||||||||||||||
B2PLYP | 11.297 | 11.279 | |||||||||||||||||
Configuration interaction | CID | 11.369 | |||||||||||||||||
CISD | 11.347 | ||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 11.103 | 11.466 | ||||||||||||||||
Coupled Cluster | CCD | 11.146 | |||||||||||||||||
CCSD | 11.167 | ||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 12.033 | 11.970 | 11.723 | ||||||
density functional | B3LYP | 12.643 | 11.887 | 12.553 | 11.850 | 12.424 | 11.662 | |||
PBEPBE | 11.088 | |||||||||
Moller Plesset perturbation | MP2 | 10.648 | 10.737 | 10.651 | 10.721 | 10.650 | 10.600 | 10.851 |