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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 | o |
|---|---|---|
| composite | G3B3 | e |
| G3MP2 | e | |
| G4 | e |
| 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 | ov | ov | ov | ov | ov | ov | |||||||||||
| density functional | LSDA | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
| BLYP | ov | |||||||||||||||||
| B3LYP | ov | ov | ov | ov | ov | ov | ||||||||||||
| B3LYPultrafine | ov | |||||||||||||||||
| M06-2X | ov | |||||||||||||||||
| TPSSh | ov | ov | ov | ov | ||||||||||||||
| wB97X-D | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||
| B97D3 | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||
| 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 | ov | ov | ov | ov | ov | ||||||||||||
| MP3 | o | |||||||||||||||||
| MP3=FULL | ov | ov | ||||||||||||||||
| B2PLYP | ov | |||||||||||||||||
| 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 | ov | ||||||||
| density functional | B1B95 | ov | ov | |||||||
| B3LYP | ov | |||||||||
| PBEPBE | ov | |||||||||
| Moller Plesset perturbation | MP2 | ov |
| aug-cc-pVTZ | ||
|---|---|---|
| Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | e |
| Coupled Cluster | CCSD// MP2FC/6-31G* | e |
| CCSD(T)// MP2FC/6-31G* | e |