| |
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 | 358 |
|---|
| STO-3G | 3-21G | 3-21G* | ||
|---|---|---|---|---|
| hartree fock | HF | 386R | 264R | 328R |
| density functional | BLYP | 367R | 265R | 313R |
| B1B95 | 380R | 335R | 335R | |
| B3LYP | 375R | 273R | 323R | |
| B3LYPultrafine | 273R | |||
| B3PW91 | 381R | 281 | 331 | |
| mPW1PW91 | 384R | 283R | 334R | |
| M06-2X | 389R | 286R | 334R | |
| PBEPBE | 377R | 278R | 325R | |
| PBEPBEultrafine | 278R | |||
| PBE1PBE | 385R | 335R | 335R | |
| HSEh1PBE | 384R | 282R | 332R | |
| TPSSh | 380R | 279R | 330R | |
| wB97X-D | 378R | 286R | 338R | |
| B97D3 | 365R | 267R | 314R | |
| STO-3G | 3-21G | 3-21G* | ||
| Moller Plesset perturbation | MP2 | 384R | 265R | 340R |
| MP2=FULL | 385R | 265R | 343R | |
| B2PLYP | 380R | 271R | 330R | |
| B2PLYP=FULL | 380R | 271R | 331R | |
| B2PLYP=FULLultrafine | 380R | 271R | 331R | |
| Configuration interaction | CID | 261 | 339 | |
| CISD | 260 | 339 | ||
| STO-3G | 3-21G | 3-21G* | ||
| Quadratic configuration interaction | QCISD | 258 | 339 | |
| Coupled Cluster | CCD | 261 | 340 | |
| 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 | 271R | 268R | 266R | 236R | 304R | 304R | |||
| density functional | LSDA | 316R | ||||||||
| BLYP | 290R | 289R | ||||||||
| B1B95 | 312R | 312R | ||||||||
| B3LYP | 273R | 271R | 271R | 248R | 300R | 299R | ||||
| B3LYPultrafine | 300R | 299R | ||||||||
| B3PW91 | 308R | 308R | ||||||||
| mPW1PW91 | 311R | 312R | ||||||||
| M06-2X | 308R | 308R | ||||||||
| PBEPBE | 303R | 303R | ||||||||
| PBEPBEultrafine | 303R | 303R | ||||||||
| PBE1PBE | 313R | 312R | ||||||||
| HSEh1PBE | 310R | 309R | ||||||||
| TPSSh | 309R | 309R | ||||||||
| wB97X-D | 288R | 285R | 284R | 270R | 311R | 312R | ||||
| B97D3 | 293R | 292R | ||||||||
| Moller Plesset perturbation | MP2 | 270R | 268R | 267R | 235R | 324R | 323R | |||
| MP2=FULL | 328R | 323R | ||||||||
| MP3 | 322 | |||||||||
| MP3=FULL | 326 | |||||||||
| MP4 | 323 | |||||||||
| MP4=FULL | 326 | |||||||||
| B2PLYP | 309R | 308R | ||||||||
| B2PLYP=FULL | 310R | 308R | ||||||||
| B2PLYP=FULLultrafine | 310R | 308R | ||||||||
| Configuration interaction | CID | 321 | 319 | |||||||
| CISD | 320 | 319 | ||||||||
| Quadratic configuration interaction | QCISD | 321 | 319 | |||||||
| QCISD(T) | 321 | 320 | ||||||||
| QCISD(T)=FULL | 325 | 320 | ||||||||
| Coupled Cluster | CCD | 321 | 320 | |||||||
| CCSD | 321 | 319 | ||||||||
| CCSD=FULL | 325 | 320 | ||||||||
| CCSD(T) | 322 | 320 | ||||||||
| CCSD(T)=FULL | 326 | 321 |
| Browse | |
|---|---|
| Previous | Next |