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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 | G2 | freq |
|---|---|---|
| G4 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||||
| density functional | BLYP | freq | ||||||||||||||||||
| B1B95 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||
| B3LYP | freq | freq | freq | freq | freq | freq | freq | |||||||||||||
| B3LYPultrafine | freq | freq | freq | freq | freq | |||||||||||||||
| M06-2X | freq | dnf | dnf | |||||||||||||||||
| PBEPBE | freq | freq | freq | freq | freq | |||||||||||||||
| PBEPBEultrafine | freq | freq | freq | freq | freq | |||||||||||||||
| PBE1PBE | freq | |||||||||||||||||||
| HSEh1PBE | freq | freq | freq | |||||||||||||||||
| TPSSh | freq | freq | freq | freq | ||||||||||||||||
| wB97X-D | freq | freq | freq | freq | freq | freq | freq | freq | ||||||||||||
| B97D3 | freq | freq | freq | freq | freq | freq | 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | |||||||||||||
| MP3 | freq | |||||||||||||||||||
| MP3=FULL | freq | freq | ||||||||||||||||||
| B2PLYP | freq | freq | ||||||||||||||||||
| B2PLYP=FULLultrafine | freqR | freqR | freqR | freq | ||||||||||||||||
| Coupled Cluster | CCSD(T) | freq | freq | freq | 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | ||||||||
| density functional | B1B95 | freq | freq | |||||||
| B3LYP | freq | |||||||||
| PBEPBE | freq | |||||||||
| Moller Plesset perturbation | MP2 | freq |
| 3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2pd) | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|
| 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 | 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 | dnf | dnf | |||
| CCSD(T)_cp_opt | dnf | dnf | dnf | dnf | dnf |
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