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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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| semi-empirical | AM1 | freq1R |
|---|---|---|
| PM3 | freq1R | |
| PM6 | freq | |
| composite | G2 | freq1R |
| G3 | freq1R | |
| G3B3 | freq | |
| G4 | freq | |
| CBS-Q | freq1R |
| STO-3G | 3-21G | 3-21G* | 6-31G | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R |
| ROHF | freq1 | |||||||||||||||||||||
| density functional | LSDA | freqR | ||||||||||||||||||||
| BLYP | freq1R | freq1R | freqR | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1R | freqR | freqR | freq1R | freqR | |||
| B1B95 | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| B3LYP | freq1R | freq1R | freqR | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freqR | freq1R | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freq1R | freqR | |
| B3LYPultrafine | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freq1R | freq1R | freqR | freq1R | freqR | freqR | freq1R | freqR | |||||||
| B3PW91 | freq1R | freq1 | freq | freq1 | freq | freq | freq | freq | freqR | freqR | freqR | freqR | freq | freq | freq1R | freqR | freqR | freq1R | freqR | |||
| mPW1PW91 | freq1R | freq1R | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1R | freqR | freqR | freq1R | freqR | |||
| M06-2X | freq1R | freq1R | freqR | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freqR | freqR | freq1R | freq1R | freqR | freq1R | freqR | freqR | freq1R | freqR | |||
| PBEPBE | freqR | freqR | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| PBEPBEultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||||||
| PBE1PBE | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1R | freqR | freqR | freq1R | freqR | |||
| HSEh1PBE | freq1R | freq1R | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1R | freqR | freqR | freq1R | freqR | |||
| TPSSh | freq1R | freq1R | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1R | freqR | freqR | freqR | freq1R | freqR | |
| wB97X-D | freq1R | freq1R | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1R | freqR | freqR | freqR | freq1R | freqR | |
| B97D3 | freq1R | freq1R | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1R | freqR | freqR | freqR | freq1R | freqR | |
| STO-3G | 3-21G | 3-21G* | 6-31G | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | freq1R | freq1R | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1R | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freq1R | freqR |
| MP2=FULL | freq1R | freq1R | freqR | freq1R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1R | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freq1R | freqR | |
| MP3 | freq1 | |||||||||||||||||||||
| MP3=FULL | freq1 | |||||||||||||||||||||
| MP4 | freq | |||||||||||||||||||||
| MP4=FULL | freq | |||||||||||||||||||||
| B2PLYP | freq1R | freq1R | freqR | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freqR | freq1R | freq1R | freqR | freq1R | freqR | freqR | freq1R | freqR | |||
| B2PLYP=FULL | freq1R | freq1R | freqR | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freqR | freq1R | freq1R | freqR | freq1R | freqR | freqR | freq1R | freqR | |||
| B2PLYP=FULLultrafine | freq1R | freq1R | freqR | freq1R | freqR | freqR | freq1R | freqR | freqR | freqR | freqR | freq1R | freq1R | freqR | freq1R | freqR | freqR | freq1R | freqR | |||
| Configuration interaction | CID | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||
| CISD | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | freq | freq | freq1 | freq | freq | freq1 | freq | freq | freq | freq | freq1 | freq1 | freq | freq1 | freq | freq | freq1 | freq | |||
| QCISD(T) | freq | freq | freq | freq1 | freq1 | freq | freq1 | freq | freq | freq1 | freq | |||||||||||
| QCISD(T)=FULL | freq | freq1 | freq | freq1 | freq | freq | freq1 | freq | freq | freq | freq1 | freq | ||||||||||
| Coupled Cluster | CCD | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
| CCSD | freq1 | freq1 | freq1 | freq1 | freq1 | freq | freq | freq1 | freq1 | freq | freq | freq1 | freq | freq | freq | freq1 | freq | |||||
| CCSD=FULL | freq | freq | freq | freq1 | freq1 | freq | freq | freq1 | freq | freq | freq | freq1 | freq | |||||||||
| CCSD(T) | freq | freq | freq1 | freq | freq | freq | freq | freq1 | freq1 | freq | freq | freq1 | freq | freq | freq | freq1 | freq | |||||
| CCSD(T)=FULL | freq | freq | freq1 | freq1 | freq | freq | freq1 | freq | freq | freq | freq1 | freq | ||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | ||
| density functional | BLYP | freqR | ||||||||
| B1B95 | freqR | |||||||||
| B3LYP | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freqR | |||
| B3LYPultrafine | freqR | |||||||||
| B3PW91 | freqR | |||||||||
| mPW1PW91 | freqR | |||||||||
| M06-2X | freqR | |||||||||
| PBEPBE | freqR | |||||||||
| PBEPBEultrafine | freqR | |||||||||
| PBE1PBE | freqR | |||||||||
| HSEh1PBE | freqR | |||||||||
| TPSSh | freqR | |||||||||
| wB97X-D | freq1R | freq1R | freq1R | freqR | freq1R | freq1R | freqR | |||
| B97D3 | freqR | |||||||||
| Moller Plesset perturbation | MP2 | freq1R | freq1R | freq1R | freq1R | freq1R | freq1R | freqR | ||
| MP2=FULL | freqR | |||||||||
| B2PLYP | freqR | |||||||||
| B2PLYP=FULL | freqR | |||||||||
| B2PLYP=FULLultrafine | freqR | |||||||||
| Configuration interaction | CID | freq1 | ||||||||
| CISD | freq1 | |||||||||
| Quadratic configuration interaction | QCISD | freq | ||||||||
| QCISD(T) | freq | |||||||||
| QCISD(T)=FULL | freq | |||||||||
| Coupled Cluster | CCD | freq1 | ||||||||
| CCSD | freq | |||||||||
| CCSD=FULL | freq | |||||||||
| CCSD(T) | freq | |||||||||
| CCSD(T)=FULL | freq |
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