![]() |
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||
density functional | BLYP | freqR | ||||||||
B1B95 | freqR | |||||||||
B3LYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
B3LYPultrafine | freqR | |||||||||
B3PW91 | freqR | |||||||||
mPW1PW91 | freqR | |||||||||
M06-2X | freqR | |||||||||
PBEPBE | freqR | |||||||||
PBEPBEultrafine | freqR | |||||||||
PBE1PBE | freqR | |||||||||
HSEh1PBE | freqR | |||||||||
TPSSh | freqR | |||||||||
wB97X-D | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
B97D3 | freqR | |||||||||
Moller Plesset perturbation | B2PLYP | freqR | ||||||||
B2PLYP=FULL | freqR | |||||||||
B2PLYP=FULLultrafine | freqR | |||||||||
Quadratic configuration interaction | QCISD(T) | freq |
Browse | |
---|---|
Previous | Next |