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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 | 0.203 |
|---|
| 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 | -0.498 | -0.479 | -0.141 | ||||||||||
| density functional | BLYP | -0.238 | ||||||||||||
| B3LYP | -0.054 | |||||||||||||
| B3LYPultrafine | 0.301 | |||||||||||||
| M06-2X | -0.321 | -0.220 | ||||||||||||
| PBE1PBE | 0.048 | |||||||||||||
| HSEh1PBE | 0.025 | 0.038 | 0.251 | 0.100 | ||||||||||
| TPSSh | 0.058 | 0.238 | 0.071 | 0.107 | ||||||||||
| wB97X-D | -0.122 | -0.075 | 0.124 | 0.051 | -0.046 | 0.124 | -0.005 | 0.219 | ||||||
| B97D3 | -0.134 | -0.121 | 0.098 | 0.020 | 0.136 | -0.102 | -0.056 | 0.214 | ||||||
| 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 | -0.448 | -0.281 | -0.414 | ||||||||||
| MP3=FULL | -0.459 | -0.209 | ||||||||||||
| MP4 | -0.109 | |||||||||||||
| B2PLYP | -0.278 | -0.136 | ||||||||||||
| 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 | -0.424 | ||||||||
| density functional | B3LYP | -0.043 | ||||||||
| PBEPBE | 0.060 | |||||||||
| Moller Plesset perturbation | MP2 | -0.205 |