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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 | freq |
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PM6 | freq | |
composite | G2 | freqR |
G3 | freqR | |
G3B3 | freq | |
CBS-Q | 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 | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
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hartree fock | HF | dnf | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq1 | freqR | freqR | freq1 | |||
ROHF | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||||||
density functional | LSDA | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
BLYP | freq | |||||||||||||||||
B1B95 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
B3LYP | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||
B3LYPultrafine | freq | freq | freq | |||||||||||||||
mPW1PW91 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
M06-2X | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1R | freq1 | freq1 | freq1 | ||||
PBEPBE | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
PBEPBEultrafine | freq1 | freq1 | freq1 | |||||||||||||||
PBE1PBE | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
HSEh1PBE | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | |||||
TPSSh | freq1 | freq1 | freq1 | freq1 | ||||||||||||||
wB97X-D | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||
B97D3 | freq1 | 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-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | freq1 | freq1 | freq1 | freq1 | freq | freq1 | freq1 | freq | freq1 | dnf | freq4 | freq1 | freq1 | ||||
MP2=FULL | freq1 | freq1 | freq1 | freq1 | dnf | dnf | dnf | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | |||||
ROMP2 | freq1 | dnf | freq | freq | freq | dnf | freq | freq | freq | freq | dnf | freq | freq | |||||
MP3 | dnf | freq | ||||||||||||||||
MP3=FULL | freq | freq | ||||||||||||||||
MP4 | dnf | dnf | dnf | dnf | dnf | dnf | ||||||||||||
MP4=FULL | dnf | dnf | dnf | dnf | dnf | |||||||||||||
B2PLYP | freq1 | freq1 | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq3 | freq1 | freq | |||||
B2PLYP=FULL | freq1 | freq1 | freq1 | freq1 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq3 | freq1 | freq1 | |||||
B2PLYP=FULLultrafine | freqR | freqR | freq | |||||||||||||||
Configuration interaction | CID | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||||||
CISD | freq1 | freq1 | freq1 | dnf | freq1 | |||||||||||||
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-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | freq | freq | freq | freq | freq | dnf | dnf | freq | freq | freq3 | dnf | ||||||
QCISD(T) | dnf | dnf | dnf | dnf | ||||||||||||||
QCISD(T)=FULL | dnf | |||||||||||||||||
Coupled Cluster | CCD | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | freq1 | freq1 | freq4 | dnf | ||||||
CCSD | freq | freq3 | freq | |||||||||||||||
CCSD=FULL | dnf | |||||||||||||||||
CCSD(T) | freq | dnf | dnf | dnf | ||||||||||||||
CCSD(T)=FULL | dnf | dnf | dnf | |||||||||||||||
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-pVTZ | aug-cc-pVQZ | 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 | freqR | freqR | freqR | freqR | freqR | freqR | freq1 | ||
density functional | B3LYP | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||
PBEPBE | freq | |||||||||
Moller Plesset perturbation | MP2 | freq1 | freq1 | freq3 | freq1 | freq1 | dnf | freq |
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