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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 | G4 | -0.550 |
|---|
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -2.680 | -1.612 | -1.814 | -0.374 | ||||||||||
| density functional | BLYP | -2.390 | -1.294 | ||||||||||||
| B1B95 | -1.333 | ||||||||||||||
| B3LYP | -0.906 | -1.172 | |||||||||||||
| B3LYPultrafine | -0.397 | ||||||||||||||
| B3PW91 | -1.120 | ||||||||||||||
| mPW1PW91 | -1.122 | ||||||||||||||
| M06-2X | -2.065 | -2.391 | |||||||||||||
| PBEPBE | -1.152 | ||||||||||||||
| PBE1PBE | -2.126 | ||||||||||||||
| HSEh1PBE | -1.870 | -2.129 | -0.559 | -1.166 | |||||||||||
| TPSSh | -2.078 | -0.568 | -2.024 | -1.135 | |||||||||||
| wB97X-D | -1.913 | -2.185 | -0.690 | -1.454 | -1.004 | -0.617 | -1.257 | -0.616 | |||||||
| B97D3 | -2.042 | -2.270 | -0.645 | -1.507 | -0.702 | -1.001 | -1.278 | -0.488 | |||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | -2.687 | -1.936 | -1.448 | -1.544 | ||||||||||
| MP2=FULL | -1.559 | ||||||||||||||
| MP3=FULL | -2.667 | -1.069 | |||||||||||||
| MP4 | -1.515 | ||||||||||||||
| B2PLYP | -2.432 | -1.379 | |||||||||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | -1.521 | |||||||||||||
| Coupled Cluster | CCSD(T) | -1.511 | |||||||||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -1.622 | ||||||||
| density functional | B3LYP | -0.934 | ||||||||
| PBEPBE | -0.908 | |||||||||
| Moller Plesset perturbation | MP2 | -1.312 |