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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 | freqR |
G3 | freqR | |
G3B3 | freq | |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freq2R | freq2R | freq2R | freq2R | freq2R | freq2R | freq2R | freq2R | freq2R | freq2R | freq2R | freq2R | |
density functional | LSDA | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
BLYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freq | freq2R | freqR | |||
B1B95 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freq | dnf | freqR | |||
B3LYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freqR | freq | freq2R | freqR | |
B3LYPultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freq2R | freqR | ||||||||
B3PW91 | freqR | freq | freq | freq | freq | freq | freq | freq | freqR | freqR | freqR | freqR | freq | freq | freq2R | freqR | freq | freq2R | freqR | |||
mPW1PW91 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freq2R | freqR | ||||
M06-2X | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freqR | freq2R | freq2R | freq2R | freq2R | freq2R | ||||
PBEPBE | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq | freqR | freqR | |||
PBEPBEultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||||||||
PBE1PBE | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freq2R | freqR | ||||
HSEh1PBE | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freq2R | freqR | ||||
TPSSh | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freqR | freq2R | freqR | ||
wB97X-D | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freqR | freq2R | freq2R | freq2R | freq2R | freq2R | freq2R | |||
B97D3 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freq2R | 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-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | freqR | freqR | freqR | freq2R | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freqR | freqR | freq2R | freq2R | freqR | freq | freq2R | freq2R |
MP2=FULL | freqR | freqR | freqR | freq2R | freqR | freqR | freqR | freqR | freqR | freqR | dnf | freq2R | freqR | freqR | freq2R | freqR | dnf | freq2R | freq2R | |||
MP3 | freq | freq | freq2 | freq2 | freq | freq2 | freq2 | |||||||||||||||
MP3=FULL | freq | freq | freq2 | freq | freq | freq | freq2 | freq2 | freq | freq2 | freq2 | freq | freq2 | freq2 | freq | freq2 | freq2 | |||||
MP4 | freq | freq | freq | freq | freq2 | freq | freq | freq2 | freq2 | freq | freq2 | freq2 | ||||||||||
MP4=FULL | freq | freq | freq | freq | freq | freq | freq2 | freq | freq2 | freq2 | ||||||||||||
B2PLYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freqR | freq2R | freqR | freq2R | freqR | ||||
B2PLYP=FULL | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freqR | freq2R | freqR | freq2R | freqR | ||||
B2PLYP=FULLultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq2R | freqR | freqR | freq2R | freqR | freq2R | freqR | ||||
Configuration interaction | CID | freq | freq | freq2 | freq | freq2 | freq2 | freq | freq2 | freq2 | ||||||||||||
CISD | freq | freq | freq2 | freq | freq2 | freq2 | freq | freq2 | freq2 | |||||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | freq | freq | freq2 | freq | freq | freq | freq2 | freq2 | freq | freq2 | freq2 | freq | freq2 | freq2 | freq2 | freq2 | freq2 | ||||
QCISD(T) | freq | freq2 | freq2 | freq2 | freq | freq2 | freq2 | freq2 | freq2 | freq2 | ||||||||||||
QCISD(T)=FULL | freq | freq | freq | freq | freq2 | freq | freq2 | freq | freq2 | freq2 | ||||||||||||
Coupled Cluster | CCD | freq | freq | freq2 | freq | freq | freq | freq2 | freq2 | freq2 | freq2 | freq2 | freq | freq2 | freq2 | freq2 | freq2 | freq2 | ||||
CCSD | freq | freq | freq | freq2 | freq2 | freq2 | freq2 | freq2 | freq | freq2 | freq2 | freq2 | dnf | freq2 | ||||||||
CCSD=FULL | freq | freq | freq2 | freq2 | freq | freq2 | dnf | freq2 | freq | dnf | freq2 | |||||||||||
CCSD(T) | freq | freq | freq | freq2 | freq2 | freq | freq2 | freq2 | freq | freq2 | freq2 | freq2 | freq2 | freq2 | freq2 | freq2 | ||||||
CCSD(T)=FULL | freq | freq | freq2 | freq | freq2 | freq | freq2 | freq | freq2 | freq2 | freq2 | |||||||||||
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-pVDZ | daug-cc-pVTZ |
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 | freq2R | ||
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 | |||||||||
MP3 | freq2 | |||||||||
MP3=FULL | freq | |||||||||
MP4 | dnf | |||||||||
MP4=FULL | freq | |||||||||
B2PLYP | freqR | |||||||||
B2PLYP=FULL | freqR | |||||||||
B2PLYP=FULLultrafine | freqR | |||||||||
Configuration interaction | CID | freq2 | ||||||||
CISD | freq2 | |||||||||
Quadratic configuration interaction | QCISD | dnf | ||||||||
QCISD(T) | freq2 | |||||||||
QCISD(T)=FULL | freq | |||||||||
Coupled Cluster | CCD | freq2 | ||||||||
CCSD | freq2 | |||||||||
CCSD=FULL | freq | |||||||||
CCSD(T) | freq2 | |||||||||
CCSD(T)=FULL | freq |
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