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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 | 2470 |
|---|---|---|
| PM3 | 1607 | |
| PM6 | 2736 | |
| composite | G2 | 2557 |
| G3 | 2557 | |
| G3B3 | 2349 | |
| G4 | 2345 | |
| CBS-Q | 2557 | |
| molecular mechanics | DREIDING | 2908 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2298 | 2489 | 2327 | 2473 | 2301 | 2311 | 2493 | ||
| ROHF | 2489 | |||||||||
| density functional | BLYP | 2268 | ||||||||
| B1B95 | 2312 | 2377 | ||||||||
| B3LYP | 2159 | 2304 | 2173 | 2296 | 2176 | 2189 | 2344 | |||
| B3LYPultrafine | 2344 | |||||||||
| B3PW91 | 2361 | |||||||||
| mPW1PW91 | 2378 | |||||||||
| M06-2X | 2428 | |||||||||
| PBEPBE | 2294 | |||||||||
| PBEPBEultrafine | 2294 | |||||||||
| PBE1PBE | 2374 | |||||||||
| HSEh1PBE | 2372 | |||||||||
| TPSSh | 2372 | |||||||||
| wB97X-D | 2226 | 2337 | 2245 | 2325 | 2231 | 2237 | 2367 | |||
| B97D3 | 2306 | |||||||||
| Moller Plesset perturbation | MP2 | 2218 | 2371 | 2242 | 2351 | 2238 | 2245 | 2440 | ||
| MP2=FULL | 2449 | |||||||||
| ROMP2 | 2452 | |||||||||
| MP3 | 2406 | |||||||||
| MP3=FULL | 2416 | |||||||||
| MP4=FULL | 2393 | |||||||||
| B2PLYP | 2386 | |||||||||
| B2PLYP=FULL | 2389 | |||||||||
| B2PLYP=FULLultrafine | 2389 | |||||||||
| Configuration interaction | CID | 2404 | ||||||||
| CISD | 2401 | |||||||||
| Quadratic configuration interaction | QCISD | 2381 | ||||||||
| QCISD(T) | 2366 | |||||||||
| QCISD(T)=FULL | 2374 | |||||||||
| QCISD(TQ) | 2362 | |||||||||
| QCISD(TQ)=FULL | 2371 | |||||||||
| Coupled Cluster | CCD | 2390 | ||||||||
| CCSD | 2383 | |||||||||
| CCSD=FULL | 2392 | |||||||||
| CCSD(T) | 2366 | |||||||||
| CCSD(T)=FULL | 2375 |
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