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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 | 0.944 |
|---|
| STO-3G | 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -0.486 | -0.199 | -0.082 | ||||||||||||
| density functional | LSDA | -4.290 | 0.885 | 0.733 | 1.131 | |||||||||||
| BLYP | 0.104 | |||||||||||||||
| B3LYP | 0.735 | |||||||||||||||
| B3LYPultrafine | 0.922 | |||||||||||||||
| M06-2X | 0.138 | |||||||||||||||
| PBE1PBE | 0.291 | |||||||||||||||
| TPSSh | 0.290 | 0.798 | 0.284 | 0.539 | ||||||||||||
| wB97X-D | 0.151 | 0.386 | 0.908 | 0.698 | 0.750 | 0.908 | 0.645 | 0.902 | ||||||||
| B97D3 | 0.377 | 0.228 | 0.834 | 0.593 | 0.810 | 0.644 | 0.531 | 0.841 | ||||||||
| STO-3G | 3-21G | 3-21G* | 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.047 | 0.403 | 0.565 | ||||||||||||
| MP3=FULL | 0.065 | 0.656 | ||||||||||||||
| B2PLYP | 0.489 | |||||||||||||||
| STO-3G | 3-21G | 3-21G* | 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-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 | -0.271 | ||||||||
| density functional | B3LYP | 0.672 | ||||||||
| PBEPBE | 0.579 | |||||||||
| Moller Plesset perturbation | MP2 | 0.791 |