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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 | PM6 | 1923 |
|---|
| 3-21G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2937 | |||||||||
| density functional | LSDA | 2468 | |||||||||
| BLYP | 2251 | 2251 | 2407 | ||||||||
| B3LYP | 2367 | 2367 | |||||||||
| B3PW91 | 2409 | 2409 | |||||||||
| mPW1PW91 | 2435 | ||||||||||
| M06-2X | 3384 | 2764R | |||||||||
| PBEPBE | 3620 | ||||||||||
| HSEh1PBE | 2422 | ||||||||||
| B97D3 | 3640 | 2628 | 2632R | ||||||||
| 3-21G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2459 | 2459 | ||||||||
| MP2=FULL | 2459 | ||||||||||
| MP4 | 2380 | ||||||||||
| B2PLYP=FULLultrafine | 2690R | 2694R | 2734R | 2725 | |||||||
| Configuration interaction | CISD | 2370 | |||||||||
| 3-21G | 3-21G* | 6-31G | 6-31G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2346 | 2494 | ||||||||
| Coupled Cluster | CCD | 2386 | |||||||||
| 3-21G | 3-21G* | 6-31G | 6-31G* | 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|
| density functional | LSDA | 2496 | 2454 | 2481 | 2481 |
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