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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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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | freq | freq | freq |
density functional | LSDA | freq | 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 | freq | freq | |||||||||
B1B95 | 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 | freq | freq | freq | freq | ||
B3LYPultrafine | freq | freq | freq | ||||||||||||||||||
B3PW91 | 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 | ||||||||
M06-2X | freq | freq | freqR | ||||||||||||||||||
PBEPBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
PBEPBEultrafine | freq | ||||||||||||||||||||
PBE1PBE | freq | ||||||||||||||||||||
HSEh1PBE | freq | freq | freq | freq | |||||||||||||||||
B97D3 | freq | freq | freq | freqR | |||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
MP2=FULL | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||||||||
MP3 | freq | ||||||||||||||||||||
MP3=FULL | freq | freq | |||||||||||||||||||
MP4 | freq | freq | freq | freq | |||||||||||||||||
B2PLYP | freq | ||||||||||||||||||||
B2PLYP=FULLultrafine | freqR | freqR | freqR | freq | |||||||||||||||||
Configuration interaction | CID | freq | freq | freq | |||||||||||||||||
CISD | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||||
QCISD(T) | freq | freq | freq | freq | freq | freq | freq | ||||||||||||||
Coupled Cluster | CCD | freq | freq | freq | freq | freq | freq | freq | freq | ||||||||||||
CCSD | freq | freq | freq | freq | freq | freq | |||||||||||||||
CCSD(T) | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | |||
density functional | B1B95 | freq | freq | freq | freq | freq | freq | |||
B3LYP | freq | freq | freq | freq | freq | freq | ||||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq |
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