| |
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 | 417 |
|---|---|---|
| composite | G2 | 347 |
| G3B3 | 427 | |
| G4 | 364 |
| 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 386 | 315 | 331 | 310 | 347 | 347 | 341 | 350 | 350 | 355 | 318 | |||
| ROHF | 388 | 314 | 331 | 310 | 347 | 347 | 341 | 350 | 350 | 355 | |||||
| density functional | LSDA | 379 | 311 | 336 | 313 | 360 | 360 | 353 | 385 | 385 | 372 | ||||
| BLYP | 360 | 293 | 317 | 294 | 335 | 335 | 325 | 354 | 354 | 347 | |||||
| B1B95 | 366 | 328 | 321 | 345 | 345 | 338 | 367 | 367 | 357 | ||||||
| B3LYP | 325 | 303 | 344 | 344 | 336 | 359 | 359 | 355 | 309 | ||||||
| B3PW91 | 373 | 306 | 327 | 306 | 348 | 348 | 341 | 363 | 363 | 358 | |||||
| mPW1PW91 | 376 | 310 | 330 | 308 | 350 | 350 | 344 | 365 | 365 | 360 | |||||
| M06-2X | 339 | 357 | 363R | ||||||||||||
| PBEPBE | 367 | 301 | 323 | 300 | 342 | 342 | 335 | 363 | 363 | 354 | |||||
| PBE1PBE | 351 | ||||||||||||||
| HSEh1PBE | 310 | 350 | 343 | 372 | |||||||||||
| TPSSh | 349 | 344 | 359 | 370 | |||||||||||
| wB97X-D | 330 | 352 | 345 | 357 | 330 | 345 | 356 | ||||||||
| B97D3 | 285 | 316 | 309 | 366 | 366 | 288 | 368 | ||||||||
| 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 | ||
| Moller Plesset perturbation | MP2 | 385 | 308 | 330 | 304 | 354 | 354 | 348 | 361 | 361 | 356 | 316 | 357 | ||
| MP2=FULL | 385 | 308 | 328 | 304 | 354 | 354 | 348 | 362 | 362 | 357 | 365 | ||||
| ROMP2 | 386 | 330 | 304 | 354 | 354 | 348 | 361 | 361 | 356 | ||||||
| MP3=FULL | 355 | 349 | |||||||||||||
| MP4 | 381 | 307 | 353 | 361 | 355 | ||||||||||
| B2PLYP | 350 | 362 | |||||||||||||
| B2PLYP=FULLultrafine | 350R | 362R | 365R | ||||||||||||
| Configuration interaction | CID | 309 | 354 | 360 | 356 | ||||||||||
| CISD | 308 | 353 | 360 | 356 | |||||||||||
| 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 | ||
| Quadratic configuration interaction | QCISD | 377 | 306 | 302 | 353 | 353 | 347 | 359 | 359 | 355 | |||||
| QCISD(T) | 306 | 328 | 302 | 352 | 346 | 360 | 360 | 354 | |||||||
| Coupled Cluster | CCD | 380 | 308 | 304 | 354 | 354 | 348 | 360 | 360 | 355 | |||||
| CCSD(T) | 306 | 328 | 302 | 353 | 353 | 360 | 360 | 354 | |||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 309 | 314 | 322 | 347 | 356 | ||||
| density functional | B3LYP | 299 | 305 | 313 | 355 | 363 | ||||
| PBEPBE | 367 | |||||||||
| Moller Plesset perturbation | MP2 | 303 | 308 | 317 | 346 | 358 |
| Browse | |
|---|---|
| Previous | Next |