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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 | freq |
|---|---|---|
| PM6 | freq | |
| composite | G2 | freqR |
| G3 | freqR | |
| G3B3 | freq | |
| CBS-Q | 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 | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | dnf | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1 | freqR | freqR | freq1 | |||
| ROHF | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||||||
| density functional | LSDA | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
| BLYP | freq | |||||||||||||||||
| B1B95 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
| B3LYP | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
| B3LYPultrafine | freq | freq | freq | |||||||||||||||
| mPW1PW91 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
| M06-2X | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1R | freq1 | freq1 | freq1 | ||||
| PBEPBE | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
| PBEPBEultrafine | freq1 | freq1 | freq1 | |||||||||||||||
| PBE1PBE | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
| HSEh1PBE | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
| TPSSh | freq1 | freq1 | freq1 | freq1 | ||||||||||||||
| wB97X-D | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||
| B97D3 | freq1 | freq | freq | freq | freq | freq | freq | 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 | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | freq1 | freq1 | freq1 | freq1 | freq | freq1 | freq1 | freq | freq1 | dnf | freq4 | freq1 | freq1 | ||||
| MP2=FULL | freq1 | freq1 | freq1 | freq1 | dnf | dnf | dnf | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | |||||
| ROMP2 | freq1 | dnf | freq | freq | freq | dnf | freq | freq | freq | freq | dnf | freq | freq | |||||
| MP3 | dnf | freq | ||||||||||||||||
| MP3=FULL | freq | freq | ||||||||||||||||
| MP4 | dnf | dnf | dnf | dnf | dnf | dnf | ||||||||||||
| MP4=FULL | dnf | dnf | dnf | dnf | dnf | |||||||||||||
| B2PLYP | freq1 | freq1 | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq3 | freq1 | freq | |||||
| B2PLYP=FULL | freq1 | freq1 | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq3 | freq1 | freq1 | |||||
| B2PLYP=FULLultrafine | freqR | freqR | freq | |||||||||||||||
| Configuration interaction | CID | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||||
| CISD | freq1 | freq1 | freq1 | dnf | 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 | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | freq | freq | freq | freq | freq | dnf | dnf | freq | freq | freq3 | dnf | ||||||
| QCISD(T) | dnf | dnf | dnf | dnf | ||||||||||||||
| QCISD(T)=FULL | dnf | |||||||||||||||||
| Coupled Cluster | CCD | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq4 | dnf | ||||||
| CCSD | freq | freq3 | freq | |||||||||||||||
| CCSD=FULL | dnf | |||||||||||||||||
| CCSD(T) | freq | dnf | dnf | dnf | ||||||||||||||
| CCSD(T)=FULL | dnf | dnf | dnf | |||||||||||||||
| 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 | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freqR | freqR | freqR | freqR | freqR | freqR | freq1 | ||
| density functional | B3LYP | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||
| PBEPBE | freq | |||||||||
| Moller Plesset perturbation | MP2 | freq1 | freq1 | freq3 | freq1 | freq1 | dnf | freq |
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