| |
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 | AM1 | 3029 |
|---|---|---|
| composite | G2 | 3057 |
| G3 | 3057 | |
| G3B3 | 2803 | |
| G3MP2 | 3057R | |
| G4 | 2814 | |
| CBS-Q | 3047 | |
| molecular mechanics | DREIDING | 2980 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 3005R | 3114R | 2914R | 3058R | 2969R | 2970R | 3033R | ||
| ROHF | 3043 | |||||||||
| density functional | BLYP | 2726R | ||||||||
| B1B95 | 2842 | 2840R | ||||||||
| B3LYP | 2724R | 2821R | 2654R | 2781R | 2709R | 2708R | 2829R | |||
| B3LYPultrafine | 2829R | |||||||||
| B3PW91 | 2833R | |||||||||
| mPW1PW91 | 2853R | |||||||||
| M06-2X | 2874R | |||||||||
| PBEPBE | 2730R | |||||||||
| PBEPBEultrafine | 2730R | |||||||||
| PBE1PBE | 2848R | |||||||||
| HSEh1PBE | 2848R | |||||||||
| TPSSh | 2820R | |||||||||
| wB97X-D | 2776R | 2878R | 2707R | 2830R | 2754R | 2754R | 2859R | |||
| B97D3 | 2743R | |||||||||
| Moller Plesset perturbation | MP2 | 2826R | 2970R | 2738R | 2932R | 2791R | 2791R | 2947R | ||
| MP2=FULL | 2951R | |||||||||
| ROMP2 | 2951 | |||||||||
| B2PLYP | 2881R | |||||||||
| B2PLYP=FULL | 2880R | |||||||||
| B2PLYP=FULLultrafine | 2880R | |||||||||
| Configuration interaction | CID | 2899 | ||||||||
| CISD | 2882 | |||||||||
| Quadratic configuration interaction | QCISD | 2862 | ||||||||
| QCISD(T) | 2845 | |||||||||
| QCISD(T)=FULL | 2846 | |||||||||
| Coupled Cluster | CCD | 2882 | ||||||||
| CCSD | 2864 | |||||||||
| CCSD=FULL | 2862 | |||||||||
| CCSD(T) | 2845 | |||||||||
| CCSD(T)=FULL | 2847 |
| Browse | |
|---|---|
| Previous | Next |