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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 | 0.155 |
|---|
| 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 | -0.367 | -0.361 | -0.149 | |||||||||||
| density functional | BLYP | -0.221 | |||||||||||||
| B3LYP | 0.006 | ||||||||||||||
| B3LYPultrafine | 0.275 | ||||||||||||||
| M06-2X | -0.257 | -0.153 | |||||||||||||
| PBE1PBE | 0.062 | ||||||||||||||
| HSEh1PBE | 0.279 | 0.055 | 0.066 | ||||||||||||
| TPSSh | 0.087 | 0.289 | 0.040 | 0.096 | |||||||||||
| wB97X-D | -0.059 | -0.016 | 0.200 | 0.136 | 0.012 | 0.200 | -0.009 | 0.191 | |||||||
| B97D3 | 0.100 | -0.097 | 0.157 | 0.081 | 0.116 | -0.061 | -0.065 | 0.189 | |||||||
| 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 | -0.444 | -0.273 | -0.399 | |||||||||||
| MP2=FULL | -0.260 | ||||||||||||||
| MP3=FULL | -0.451 | -0.184 | |||||||||||||
| B2PLYP | -0.243 | -0.142 | |||||||||||||
| 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 | -0.384 | ||||||||
| density functional | B3LYP | -0.050 | ||||||||
| PBEPBE | -0.005 | |||||||||
| Moller Plesset perturbation | MP2 | -0.233 |