|   | Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | 
| You are here: Resources > Info on Results > Calculations Done > One molecule | |
| semi-empirical | PM3 | o | 
|---|
| 3-21G* | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|
| density functional | M06-2X | ov | ov | ||||||
| PBEPBE | ov | ||||||||
| B97D3 | ov | ov | ov | ||||||
| Moller Plesset perturbation | B2PLYP=FULLultrafine | ov | ov | o | o | ||||
| 3-21G* | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | 
| semi-empirical | AM1 | s1c1t1 | 
|---|---|---|
| PM3 | s1c1t1 | 
| 3-21G | 6-31G* | 6-31+G** | ||
|---|---|---|---|---|
| hartree fock | HF | s1c1t1 | s1c1t1 | s1c1t1 | 
| density functional | B3LYP | s1c1t1 | s1c1t1 | s1c1t1 | 
| 3-21G | 6-31G* | 6-31+G** | ||
| Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | s1c1t1 | 
| 3-21G | 6-31G* | 6-31+G** |