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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 | -0.046 |
|---|
| 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 | -1.040 | -0.862 | -0.238 | ||||||||||
| density functional | BLYP | -0.862 | ||||||||||||
| B3LYP | -0.456 | |||||||||||||
| B3LYPultrafine | 0.039 | |||||||||||||
| M06-2X | -1.065 | -0.822 | -0.288 | |||||||||||
| PBE1PBE | -0.582 | |||||||||||||
| HSEh1PBE | -0.712 | -0.590 | -0.074 | -0.374 | ||||||||||
| TPSSh | -0.560 | -0.073 | -0.475 | -0.340 | ||||||||||
| wB97X-D | -0.907 | -0.695 | -0.198 | -0.500 | -0.473 | -0.355 | -0.465 | -0.088 | ||||||
| B97D3 | -0.871 | -0.756 | -0.217 | -0.555 | -0.206 | -0.538 | -0.524 | -0.073 | 0.221 | |||||
| 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 | -1.069 | -0.846 | -0.843 | ||||||||||
| MP3=FULL | -1.052 | -0.495 | ||||||||||||
| MP4 | -0.605 | |||||||||||||
| B2PLYP | -0.884 | -0.599 | ||||||||||||
| B2PLYP=FULLultrafine | -0.886 | -0.773 | -0.601 | |||||||||||
| 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 | -0.840 | ||||||||
| density functional | B3LYP | -0.477 | ||||||||
| PBEPBE | -0.409 | |||||||||
| Moller Plesset perturbation | MP2 | -0.681 |