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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 | freq1 |
|---|---|---|
| PM3 | freq1 | |
| PM6 | dnf | |
| composite | G2 | freq1 |
| G3 | freq1 | |
| G3B3 | freq1 | |
| G4 | freq1 | |
| CBS-Q | 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq2 | freq | freq | dnf | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||
| density functional | LSDA | freq1 | dnf | dnf | dnf | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||
| BLYP | freq1 | freq1 | freq1 | freq2 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | |||
| B1B95 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | dnf | freq1 | |||
| B3LYP | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | |||
| B3LYPultrafine | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | |||||||
| B3PW91 | freq1 | dnf | dnf | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | |||
| mPW1PW91 | freq1 | dnf | dnf | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | |||
| M06-2X | freq1 | freq | freq | dnf | freq1 | freq | freq1 | freq | freq1 | freq1 | freq1R | dnf | freq1 | freq1 | |||
| PBEPBE | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
| PBEPBEultrafine | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||
| PBE1PBE | freq1 | dnf | dnf | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | |||
| HSEh1PBE | freq1 | dnf | dnf | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | |||
| TPSSh | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
| wB97X-D | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | |||
| B97D3 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||
| MP2=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
| MP3 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
| MP3=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
| MP4 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||
| MP4=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
| B2PLYP | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
| B2PLYP=FULL | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
| B2PLYP=FULLultrafine | freq1 | freq1 | freq1 | dnf | freq1R | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1R | freq1R | freq1 | ||
| Configuration interaction | CID | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||
| CISD | 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
| QCISD(T) | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
| QCISD(T)=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||||
| QCISD(TQ) | dnf | freq1 | freq1 | freq1 | |||||||||||||
| QCISD(TQ)=FULL | freq1 | freq1 | dnf | freq1 | freq1 | ||||||||||||
| Coupled Cluster | CCD | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||
| CCSD | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||
| CCSD=FULL | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||||||
| CCSD(T) | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||||
| CCSD(T)=FULL | 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 | 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 | dnf | freq1 | dnf | freq1 | dnf | dnf | freq1 | ||
| density functional | LSDA | freq1 | ||||||||
| BLYP | freq1 | |||||||||
| B1B95 | freq1 | |||||||||
| B3LYP | dnf | freq1 | dnf | freq1 | dnf | dnf | freq1 | |||
| B3LYPultrafine | freq1 | |||||||||
| B3PW91 | freq1 | |||||||||
| mPW1PW91 | freq1 | |||||||||
| M06-2X | freq | |||||||||
| PBEPBE | freq1 | |||||||||
| PBEPBEultrafine | freq1 | |||||||||
| PBE1PBE | freq1 | |||||||||
| HSEh1PBE | freq1 | |||||||||
| TPSSh | freq1 | |||||||||
| wB97X-D | dnf | freq1 | dnf | freq1 | dnf | dnf | freq1 | |||
| B97D3 | freq1 | |||||||||
| Moller Plesset perturbation | MP2 | dnf | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||
| MP2=FULL | freq1 | |||||||||
| MP3 | freq1 | |||||||||
| MP3=FULL | freq1 | |||||||||
| MP4 | freq1 | |||||||||
| MP4=FULL | freq1 | |||||||||
| B2PLYP | freq1 | |||||||||
| B2PLYP=FULL | freq1 | |||||||||
| B2PLYP=FULLultrafine | freq1 | |||||||||
| Configuration interaction | CID | freq1 | ||||||||
| CISD | freq1 | |||||||||
| Quadratic configuration interaction | QCISD | freq1 | ||||||||
| QCISD(T) | freq1 | |||||||||
| QCISD(T)=FULL | freq1 | |||||||||
| QCISD(TQ)=FULL | freq1 | |||||||||
| Coupled Cluster | CCD | freq1 | ||||||||
| CCSD | freq1 | |||||||||
| CCSD=FULL | freq1 | |||||||||
| CCSD(T) | freq1 | |||||||||
| CCSD(T)=FULL | freq1 |
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