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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 | AM1 | freqR |
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PM3 | freqR | |
PM6 | freq | |
composite | G2 | freq |
G3 | freq | |
G3B3 | freq | |
G3MP2 | freq | |
G4 | freq | |
CBS-Q | freq | |
molecular mechanics | DREIDING | freq |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq | freqR | freqR | freqR | freqR | freqR | freqR | ||
density functional | BLYP | freqR | ||||||||
B1B95 | freq | freq | 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 | MP2 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||
MP2=FULL | freqR | |||||||||
B2PLYP | freqR | |||||||||
B2PLYP=FULL | freqR | |||||||||
B2PLYP=FULLultrafine | freqR |
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