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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 | 294 |
|---|---|---|
| composite | G3B3 | 534 |
| G4 | 545 |
| 3-21G | 3-21G* | 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 | 625 | 617 | 629 | ||||||||||
| density functional | BLYP | 504 | ||||||||||||
| B3LYP | 533 | |||||||||||||
| B3LYPultrafine | 543 | |||||||||||||
| M06-2X | 602 | 582 | 592R | |||||||||||
| PBE1PBE | 571 | |||||||||||||
| HSEh1PBE | 470 | 567 | 569 | 575 | ||||||||||
| TPSSh | 551 | 553 | 586 | 558 | ||||||||||
| wB97X-D | 589 | 578 | 580 | 572 | 571 | 580 | 583 | 582 | ||||||
| B97D3 | 435 | 514 | 516 | 504 | 523 | 505 | 521 | 521 | 521R | |||||
| 3-21G | 3-21G* | 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 | 537 | 524 | 528 | ||||||||||
| MP3=FULL | 560 | 562 | ||||||||||||
| B2PLYP | 535 | 544 | ||||||||||||
| B2PLYP=FULLultrafine | 536R | 536R | 545R | 544 | ||||||||||
| 3-21G | 3-21G* | 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 | 631 | ||||||||
| density functional | B3LYP | 548 | ||||||||
| PBEPBE | 537 | |||||||||
| Moller Plesset perturbation | MP2 | 556 |
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