| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies | |
| semi-empirical | PM6 | freq |
|---|
| STO-3G | 3-21G | 3-21G* | ||
|---|---|---|---|---|
| hartree fock | HF | freqR | freqR | freqR |
| density functional | BLYP | freqR | freqR | freqR |
| B1B95 | freqR | freqR | freqR | |
| B3LYP | freqR | freqR | freqR | |
| B3LYPultrafine | freqR | |||
| B3PW91 | freqR | freq | freq | |
| mPW1PW91 | freqR | freqR | freqR | |
| M06-2X | freqR | freqR | freqR | |
| PBEPBE | freqR | freqR | freqR | |
| PBEPBEultrafine | freqR | |||
| PBE1PBE | freqR | freqR | freqR | |
| HSEh1PBE | freqR | freqR | freqR | |
| TPSSh | freqR | freqR | freqR | |
| wB97X-D | freqR | freqR | freqR | |
| B97D3 | dnf | freqR | freqR | |
| STO-3G | 3-21G | 3-21G* | ||
| Moller Plesset perturbation | MP2 | dnf | freqR | freqR |
| MP2=FULL | dnf | freqR | freqR | |
| MP3=FULL | freq | freq | ||
| MP4 | freq3 | |||
| MP4=FULL | freq3 | |||
| B2PLYP | dnf | freqR | freqR | |
| B2PLYP=FULL | dnf | freqR | freqR | |
| B2PLYP=FULLultrafine | dnf | freqR | freqR | |
| Configuration interaction | CID | freq | freq | |
| CISD | freq | freq | ||
| STO-3G | 3-21G | 3-21G* | ||
| Quadratic configuration interaction | QCISD | freq | freq | |
| Coupled Cluster | CCD | freq | freq | |
| STO-3G | 3-21G | 3-21G* |
| 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 | freqR | ||
| density functional | LSDA | freqR | freqR | |||||||
| BLYP | freqR | freqR | freqR | |||||||
| B1B95 | freqR | freqR | freqR | |||||||
| B3LYP | freqR | freqR | freqR | freqR | freqR | freq | freqR | |||
| B3LYPultrafine | freqR | freqR | freqR | |||||||
| B3PW91 | freqR | freqR | freqR | |||||||
| mPW1PW91 | freqR | freqR | freqR | |||||||
| M06-2X | freqR | freqR | freqR | |||||||
| PBEPBE | freqR | freqR | freqR | |||||||
| PBEPBEultrafine | freqR | freqR | freqR | |||||||
| PBE1PBE | freqR | freqR | freqR | |||||||
| HSEh1PBE | freqR | freqR | freqR | |||||||
| TPSSh | freqR | freqR | freqR | |||||||
| wB97X-D | freqR | freqR | freqR | freqR | freqR | freq | freqR | |||
| B97D3 | freqR | freqR | freqR | |||||||
| Moller Plesset perturbation | MP2 | freqR | freqR | freqR | freqR | freq | freqR | |||
| MP2=FULL | freqR | freqR | freqR | |||||||
| MP3 | freq | freq | freq | |||||||
| MP3=FULL | freq | freq | freq | |||||||
| MP4 | freq | freq | freq | |||||||
| MP4=FULL | freq | freq | freq | |||||||
| B2PLYP | freqR | freqR | freqR | |||||||
| B2PLYP=FULL | freqR | freqR | freqR | |||||||
| B2PLYP=FULLultrafine | freqR | freqR | freqR | |||||||
| Configuration interaction | CID | freq | freq | freq | ||||||
| CISD | freq | freq | freq | |||||||
| Quadratic configuration interaction | QCISD | freq | freq | freq | ||||||
| QCISD(T) | freq | freq | freq | |||||||
| QCISD(T)=FULL | freq | freq | freq | |||||||
| Coupled Cluster | CCD | freq | freq | freq | ||||||
| CCSD | freq | freq | freq | |||||||
| CCSD=FULL | freq | freq | freq | |||||||
| CCSD(T) | freq | freq | freq | |||||||
| CCSD(T)=FULL | freq | freq | freq |
| Browse | |
|---|---|
| Previous | Next |