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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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| composite | G2 | 2.161 |
|---|---|---|
| G4 | 2.052 | |
| CBS-Q | 2.202 |
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -1.035 | 2.126 | 0.968 | 1.736 | 0.701 | 0.701 | 0.910 | 0.982 | 0.982 | 0.629 | 0.895 | 0.843 | 0.736 | 1.067 | 0.854 | 0.853 | |
| density functional | LSDA | 0.378 | 3.310 | 2.310 | 3.051 | 2.149 | 2.506 | 2.541 | 2.541 | 2.064 | 2.168 | 2.301 | ||||||
| BLYP | 0.155 | 2.993 | 2.158 | 2.812 | 1.923 | 1.923 | 2.317 | 2.317 | 2.317 | 1.801 | 1.878 | 2.012 | ||||||
| B1B95 | 0.198 | 1.924 | 2.616 | 1.667 | 1.667 | 1.948 | 1.990 | 1.990 | 1.585 | 1.722 | 1.749 | 2.065 | ||||||
| B3LYP | 0.270 | 3.092 | 2.129 | 2.840 | 1.896 | 1.896 | 2.228 | 2.256 | 2.256 | 1.796 | 2.143 | 1.909 | 1.983 | 2.306 | 2.153 | |||
| B3LYPultrafine | 1.897 | 2.153 | ||||||||||||||||
| B3PW91 | 0.252 | 3.066 | 2.069 | 2.751 | 1.797 | 1.797 | 2.054 | 2.098 | 2.098 | 1.700 | 1.852 | 1.853 | ||||||
| mPW1PW91 | 0.187 | 3.055 | 1.984 | 2.674 | 1.768 | 1.768 | 2.032 | 2.061 | 2.012 | 1.625 | 1.835 | 1.824 | ||||||
| M06-2X | 2.094 | 1.917 | ||||||||||||||||
| PBEPBE | 0.129 | 3.002 | 1.825 | 1.825 | 2.163 | 2.169 | 2.169 | 1.709 | 1.891 | |||||||||
| PBE1PBE | 1.670 | |||||||||||||||||
| HSEh1PBE | 2.960 | 1.672 | 1.949 | 1.742 | ||||||||||||||
| TPSSh | 1.869 | 2.125 | 1.755 | 1.907 | ||||||||||||||
| wB97X-D | 1.984 | 1.783 | 2.046 | 2.098 | 2.003 | 2.046 | 1.858 | 1.988 | ||||||||||
| B97D3 | 3.163 | 1.936 | 2.254 | 2.276 | 2.071 | 2.166 | 1.990 | 2.154 | ||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | -1.115 | 2.510 | 1.531 | 2.257 | 1.265 | 1.265 | 1.613 | 1.589 | 1.590 | 1.602 | 1.495 | 2.166 | |||||
| MP2=FULL | 2.514 | 1.244 | 1.244 | 1.595 | 1.571 | 1.571 | 1.481 | |||||||||||
| MP3 | 1.276 | |||||||||||||||||
| MP3=FULL | 1.252 | 1.566 | ||||||||||||||||
| MP4 | 1.370 | |||||||||||||||||
| B2PLYP | 1.599 | 1.845 | ||||||||||||||||
| Configuration interaction | CID | 1.054 | ||||||||||||||||
| CISD | 1.050 | |||||||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.564 | 1.257 | |||||||||||||||
| Coupled Cluster | CCD | 1.270 | ||||||||||||||||
| CCSD | 1.247 | |||||||||||||||||
| CCSD(T) | 1.319 | |||||||||||||||||
| 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 | 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 | 1.834 | 0.912 | 1.893 | 0.955 | 1.875 | 1.804 | 0.688 | ||
| density functional | B3LYP | 3.022 | 2.156 | 3.016 | 2.166 | 2.813 | 2.765 | 1.912 | ||
| PBEPBE | 1.819 | |||||||||
| Moller Plesset perturbation | MP2 | 2.337 | 1.665 | 2.454 | 1.773 | 2.191 | 2.219 | 1.787 |