|   | 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 | 42 | 
|---|---|---|
| composite | G3B3 | 19i1 | 
| 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 10 | 13 | |||||||||||
| density functional | BLYP | 13 | ||||||||||||
| B3LYP | 21 | 3 | 10 | |||||||||||
| M06-2X | 47 | 64 | 123R | |||||||||||
| PBE1PBE | 74 | |||||||||||||
| HSEh1PBE | 120 | 52 | 87 | 66 | ||||||||||
| TPSSh | 52 | dnf | 4i1 | |||||||||||
| wB97X-D | 63 | 42 | 42 | 14 | 13 | 42 | 26 | 24 | ||||||
| B97D3 | 111 | 80 | 51 | 34 | 43 | 34 | 35 | 24 | 14R | |||||
| 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 22 | 17 | 21 | ||||||||||
| MP3=FULL | 22 | 24 | ||||||||||||
| B2PLYP | 13i1 | 13 | ||||||||||||
| B2PLYP=FULLultrafine | 10R | 9R | 9R | 10 | ||||||||||
| 3-21G | 3-21G* | 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-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 | 16 | ||||||||
| density functional | B3LYP | 5 | ||||||||
| PBEPBE | 59 | |||||||||
| Moller Plesset perturbation | MP2 | 23 | 
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