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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 | G4 | freq1 |
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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) | 6-311+G(3df,2pd) | 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 | ||||||||||||
density functional | BLYP | freq1 | ||||||||||||||||||||
B1B95 | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||||||
B3LYP | dnf | dnf | dnf | freq1 | dnf | freq1 | freq | dnf | ||||||||||||||
B3LYPultrafine | freq | freq | freq | freq | freq1 | freq | ||||||||||||||||
M06-2X | freq | freq1 | freqR | |||||||||||||||||||
PBEPBE | dnf | dnf | dnf | dnf | dnf | |||||||||||||||||
PBEPBEultrafine | freq | freq1 | freq | freq | freq | |||||||||||||||||
PBE1PBE | freq1 | |||||||||||||||||||||
HSEh1PBE | freq1 | freq1 | freq1 | freq1 | ||||||||||||||||||
TPSSh | freq1 | freq | freq1 | freq1 | ||||||||||||||||||
wB97X-D | freq | freq | freq1 | freq | freq | freq1 | freq | freq | ||||||||||||||
B97D3 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | 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) | 6-311+G(3df,2pd) | 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 | freq1 | freq | freq | freq1 | freq | |||||||||||||||
MP3 | freq1 | |||||||||||||||||||||
MP3=FULL | freq1 | freq1 | ||||||||||||||||||||
B2PLYP | freq1 | freq1 | ||||||||||||||||||||
B2PLYP=FULLultrafine | freqR | freqR | freq1R | 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) | 6-311+G(3df,2pd) | 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 | ||||||||||||||||||||
Coupled Cluster | CCD | freq | ||||||||||||||||||||
CCSD(T) | 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) | 6-311+G(3df,2pd) | 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 | ||||||
density functional | B1B95 | freq | ||||||||
B3LYP | dnf | freq | freq1 | |||||||
B3LYPultrafine | freq | |||||||||
PBEPBE | freq1 | |||||||||
Moller Plesset perturbation | MP2 | freq | freq | freq1 |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2pd) | aug-cc-pVTZ | ||
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hartree fock | HF_cp_opt | freq | freq | freq | freq | freq |
density functional | B3LYP_cp_opt | freq | freq | freq | freq | freq |
B3LYPultrafine_cp_opt | freq | freq | freq | freq | freq | |
PBEPBE_cp_opt | freq | freq | freq | freq | ||
PBEPBEultrafine_cp_opt | freq | freq | freq | freq | freq | |
Moller Plesset perturbation | MP2_cp_opt | freq | freq | freq | freq | dnf |
Coupled Cluster | CCSD(T)_cp_opt | freq | freq | freq | freq |
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