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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 | 1.463 |
|---|
| 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-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.030 | 0.006 | 0.261 | 0.142 | 0.142 | 0.463 | 0.295 | 0.193 | 0.239 | 0.316 | 0.435 | |||||||||
| density functional | LSDA | -7.688 | 1.676 | 1.591 | 1.713 | 1.759 | |||||||||||||||
| BLYP | 0.898 | 0.900 | 1.077 | 1.004 | 1.004 | 1.372 | 1.122 | ||||||||||||||
| B1B95 | 1.093 | ||||||||||||||||||||
| B3LYP | 1.020 | 1.021 | 1.215 | 1.128 | 1.129 | 1.464 | 1.253 | 1.214 | 1.233 | 1.305 | 1.305 | ||||||||||
| B3PW91 | 0.944 | 0.944 | 1.139 | 1.051 | 1.051 | 1.338 | 1.175 | 1.114 | |||||||||||||
| mPW1PW91 | 0.957 | 1.056 | 1.056 | 1.344 | 1.181 | 1.182 | 1.182 | ||||||||||||||
| M06-2X | 0.921 | 1.081 | |||||||||||||||||||
| PBEPBE | 1.245 | ||||||||||||||||||||
| PBE1PBE | 1.043 | ||||||||||||||||||||
| HSEh1PBE | 0.939 | 1.041 | 1.342 | 1.202 | |||||||||||||||||
| TPSSh | 1.057 | 1.349 | 1.113 | 1.213 | |||||||||||||||||
| wB97X-D | 0.880 | 1.062 | 1.362 | 1.191 | 1.136 | 1.362 | 1.224 | 1.334 | |||||||||||||
| B97D3 | 1.148 | 1.326 | 1.698 | 1.455 | 1.669 | 1.394 | 1.533 | 1.677 | |||||||||||||
| 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-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.313 | 0.470 | 0.581 | 0.659 | 0.659 | 1.038 | 0.797 | 0.824 | 0.564 | 1.033 | 1.059 | 1.120 | 0.924 | |||||||
| MP2=FULL | 0.320 | 0.672 | 0.672 | 1.049 | 0.815 | 1.059 | |||||||||||||||
| MP3=FULL | 0.845 | 1.193 | |||||||||||||||||||
| MP4 | 0.892 | 1.139 | |||||||||||||||||||
| B2PLYP | 0.945 | 1.150 | |||||||||||||||||||
| Configuration interaction | CID | 0.688 | 0.807 | ||||||||||||||||||
| CISD | 0.684 | ||||||||||||||||||||
| 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-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.495 | 0.916 | 0.916 | 1.279 | 1.056 | 1.056 | 0.982 | 1.158 | ||||||||||||
| QCISD(T) | 0.933 | ||||||||||||||||||||
| Coupled Cluster | CCD | 0.917 | 1.058 | ||||||||||||||||||
| CCSD | 0.921 | ||||||||||||||||||||
| 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-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.324 | ||||||||
| density functional | B3LYP | 1.329 | ||||||||
| PBEPBE | 1.276 | |||||||||
| Moller Plesset perturbation | MP2 | 0.933 |