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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 | freq |
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composite | G4 | freq |
molecular mechanics | DREIDING | freq |
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-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
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hartree fock | HF | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf |
density functional | LSDA | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||
BLYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||
B1B95 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
B3LYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||
B3LYPultrafine | freq | freq | |||||||||||||||||
B3PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
mPW1PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
M06-2X | freq | freq | |||||||||||||||||
PBEPBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||
PBEPBEultrafine | freq | ||||||||||||||||||
PBE1PBE | freq | ||||||||||||||||||
HSEh1PBE | freq | freq | freq | freq | |||||||||||||||
TPSSh | freq | freq | freq | freq | |||||||||||||||
wB97X-D | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||||
B97D3 | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||||
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-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq | freq | freq1 | freq | freq | freq | ||||||
MP2=FULL | freq | freq | freq | ||||||||||||||||
MP3 | freq | ||||||||||||||||||
MP3=FULL | freq | freq | |||||||||||||||||
B2PLYP | freq | freq | |||||||||||||||||
B2PLYP=FULLultrafine | freq | ||||||||||||||||||
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-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | freq | |||||||||||||||||
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-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | freq | freq | freq | freq | freq | freq | freq | ||
density functional | B1B95 | freq | freq | |||||||
B3LYP | freq | freq | freq | freq | freq | freq | freq | |||
PBEPBE | freq | |||||||||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq |
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