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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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composite | G3 | freq |
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G3B3 | freq | |
CBS-Q | 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq | freq | freq | freq | freq | dnf | dnf | dnf | |||||||||
density functional | LSDA | freq | freq | freq | freq | freq | freq | freq | freq | dnf | dnf | |||||||
BLYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
B1B95 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | dnf | |||||
B3LYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | dnf | |||||
B3LYPultrafine | dnf | dnf | ||||||||||||||||
mPW1PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | dnf | |||||
M06-2X | freq | freqR | dnf | dnf | ||||||||||||||
PBEPBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | dnf | |||||
PBEPBEultrafine | dnf | dnf | ||||||||||||||||
PBE1PBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | dnf | |||||
HSEh1PBE | dnf | dnf | ||||||||||||||||
TPSSh | freq | |||||||||||||||||
wB97X-D | freq | freq | freq | freq | freq | freq | freq | |||||||||||
B97D3 | freq | freq | freq1 | freq | dnf | freq | freq | 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | freq5 | freq6 | |||||||||||||||
MP2=FULL | freq3 | |||||||||||||||||
MP4 | dnf | |||||||||||||||||
MP4=FULL | dnf | |||||||||||||||||
B2PLYP=FULLultrafine | freq1R | freq1R | ||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | dnf | dnf | |||||||||||||||
Coupled Cluster | CCD | 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq | freq | freq1 | freq | freq | freq | freq | ||
density functional | B3LYP | freq | freq | freq | freq | freq | freq | freq | ||
PBEPBE | freq | |||||||||
Moller Plesset perturbation | MP2 | freq6 | freq3 | freq14 | freq3 | freq3 |
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