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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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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 | freq | freq | freq | ||||||||||
density functional | BLYP | freq | ||||||||||||
B3LYP | freq | freq | ||||||||||||
M06-2X | freq | freqR | ||||||||||||
TPSSh | freq | freq | freq | freq | ||||||||||
wB97X-D | freq | freq | freq | freq | freq | freq | freq | freq | ||||||
B97D3 | freq | freq | freq | freq | freq | freq | freq | freq | freqR | |||||
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 | freq | freq | freq | ||||||||||
MP3=FULL | freq | freq | ||||||||||||
B2PLYP | freq | |||||||||||||
B2PLYP=FULLultrafine | freqR | freqR | freqR | freq | ||||||||||
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 | freq | ||||||||
density functional | B3LYP | freq | ||||||||
PBEPBE | freq | |||||||||
Moller Plesset perturbation | MP2 | freq |
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