![]() |
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 | 405 |
---|
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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 784 | 417 | 461 | 351 | 382 | 382 | 357 | 335 | 335 | 413 | 356 | 355 | 355 | |||
density functional | LSDA | 468 | 365 | 349 | 470 | 504 | 504 | 447 | 448 | 448 | 561 | ||||||
BLYP | 332 | 422 | 455 | 455 | 390 | 394 | 394 | 506 | |||||||||
B1B95 | 503 | 432 | 461 | 462 | 404 | 404 | 507 | ||||||||||
B3LYP | 495 | 447 | 494 | 426 | 459 | 459 | 394 | 398 | 398 | 502 | 388 | ||||||
B3LYPultrafine | 394 | ||||||||||||||||
B3PW91 | 442 | 498 | 426 | 461 | 461 | 404 | 403 | 403 | 506 | ||||||||
mPW1PW91 | 1051 | 443 | 500 | 427 | 461 | 461 | 405 | 404 | 404 | 505 | |||||||
M06-2X | 481 | 433 | 386R | ||||||||||||||
PBEPBE | 345 | 334 | 432 | 465 | 465 | 408 | 409 | 409 | 520 | 410 | |||||||
PBEPBEultrafine | 465 | ||||||||||||||||
PBE1PBE | 464 | ||||||||||||||||
HSEh1PBE | 444 | 466 | 407 | 411 | |||||||||||||
TPSSh | 459 | 407 | 507 | 412 | |||||||||||||
wB97X-D | 518 | 464 | 413 | 414 | 411 | 413 | 421 | 418 | |||||||||
B97D3 | 430 | 439 | 381 | 376 | 381 | 373 | 386 | 381 | 384R | ||||||||
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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 417 | 468 | 397 | 474 | 474 | 422 | 396 | 396 | 507 | 397 | ||||||
MP2=FULL | 417 | 463 | 399 | 479 | 479 | 424 | 405 | 405 | 513 | ||||||||
MP3=FULL | 430 | 385 | |||||||||||||||
MP4 | 395 | 486 | |||||||||||||||
B2PLYP | 468 | 409 | |||||||||||||||
B2PLYP=FULLultrafine | 469R | 408R | 411R | 408 | |||||||||||||
Configuration interaction | CID | 394 | 440 | 375 | 434 | 367 | 367 | ||||||||||
CISD | 390 | 436 | 384 | 439 | 370 | 370 | |||||||||||
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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 365 | 371 | 275 | 279 | 279 | 388 | 388 | 420 | ||||||||
QCISD(T) | 902 | 873 | 873 | 375 | 383 | 383 | 723 | ||||||||||
Coupled Cluster | CCD | 363 | 375 | 378 | 445 | 445 | 401 | 373 | 373 | 471 | |||||||
CCSD | 388 | 448 | 448 | 403 | 378 | 378 | 475 | ||||||||||
CCSD(T) | 382 | 453 | 453 | 405 | 380 | 380 | 486 | ||||||||||
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 | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 360 | 359 | 367 | 366 | 357 | ||||
density functional | B1B95 | 394 | ||||||||
B3LYP | 386 | 387 | 387 | 393 | 391 | |||||
PBEPBE | 406 | |||||||||
Moller Plesset perturbation | MP2 | 404 | 404 | 392 | 406 | 409 |
Browse | |
---|---|
Previous | Next |