|   | 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 | 
|---|
| 3-21G | 3-21G* | 6-31G* | 6-311G* | ||
|---|---|---|---|---|---|
| hartree fock | HF | 1.975 | |||
| ROHF | 1.977 | ||||
| density functional | BLYP | 2.506 | |||
| B1B95 | 4.381 | ||||
| B3LYP | 2.743 | ||||
| B3PW91 | 2.855 | ||||
| mPW1PW91 | 2.836 | ||||
| M06-2X | 2.696 | ||||
| PBEPBE | 2.719 | ||||
| wB97X-D | 2.755 | ||||
| B97D3 | 2.631 | ||||
| 3-21G | 3-21G* | 6-31G* | 6-311G* | ||
| Moller Plesset perturbation | MP2 | 2.143 | 2.948 | 2.948 | |
| MP2=FULL | 2.139 | ||||
| MP4 | 2.165 | ||||
| Configuration interaction | CID | 2.160 | |||
| CISD | 2.159 | ||||
| 3-21G | 3-21G* | 6-31G* | 6-311G* | ||
| Quadratic configuration interaction | QCISD | 2.166 | |||
| Coupled Cluster | CCD | 2.167 | |||
| 3-21G | 3-21G* | 6-31G* | 6-311G* | 
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.341 | 2.341 | 2.108 | 2.134 | 2.234 | ||||
| ROHF | 2.255 | 2.355 | ||||||||
| density functional | LSDA | 3.806 | 4.023 | |||||||
| BLYP | 2.935 | 3.188 | ||||||||
| B1B95 | 2.950 | 3.077 | ||||||||
| B3LYP | 3.233 | 3.233 | 2.979 | 3.380 | 3.058 | 3.215 | ||||
| B3LYPultrafine | 3.058 | 3.215 | ||||||||
| B3PW91 | 3.101 | 3.216 | ||||||||
| mPW1PW91 | 3.071 | 3.183 | ||||||||
| M06-2X | 2.907 | 3.004 | ||||||||
| PBEPBE | 2.990 | 3.144 | ||||||||
| PBEPBEultrafine | 2.990 | 3.144 | ||||||||
| PBE1PBE | 3.042 | 3.162 | ||||||||
| HSEh1PBE | 3.056 | 3.181 | ||||||||
| TPSSh | 3.060 | 3.175 | ||||||||
| wB97X-D | 3.056 | 3.180 | ||||||||
| B97D3 | 3.094 | 3.223 | ||||||||
| Moller Plesset perturbation | MP2 | 2.535 | 2.535 | 2.239 | 2.606 | 2.984 | 3.138 | |||
| MP2=FULL | 2.983 | 3.138 | ||||||||
| ROMP2 | 2.959 | 3.093 | ||||||||
| MP3 | 2.895 | 2.984 | ||||||||
| MP3=FULL | 2.889 | 2.979 | ||||||||
| MP4 | 2.916 | 3.066 | ||||||||
| MP4=FULL | 2.913 | 3.065 | ||||||||
| B2PLYP | 2.978 | 3.127 | ||||||||
| B2PLYP=FULL | 2.977 | 3.127 | ||||||||
| Configuration interaction | CID | 2.774 | 2.815 | |||||||
| CISD | 2.765 | 2.808 | ||||||||
| Quadratic configuration interaction | QCISD | 2.858 | 2.976 | |||||||
| QCISD(T) | 2.896 | 3.026 | ||||||||
| QCISD(T)=FULL | 2.892 | 3.024 | ||||||||
| Coupled Cluster | CCD | 2.870 | 2.990 | |||||||
| CCSD | 2.860 | 2.978 | ||||||||
| CCSD=FULL | 2.855 | 2.973 | ||||||||
| CCSD(T) | 2.897 | 3.027 | ||||||||
| CCSD(T)=FULL | 2.893 | 3.025 |