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 | -188469.105 |
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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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -0.849 | 2.947 | 1.385 | 4.237 | 1.808 | 1.808 | 2.235 | 1.949 | 1.949 | 1.405 | 2.146 | 1.696 | 1.751 | 1.821 | 2.249 | 1.988 | 1.905 | 1.985 | |
density functional | LSDA | -2.607 | 2.344 | 1.459 | 3.659 | 2.230 | 2.230 | 2.975 | 2.520 | 2.520 | 1.917 | 2.033 | 2.427 | 2.982 | ||||||
BLYP | -2.978 | 1.702 | 0.879 | 3.012 | 1.675 | 1.675 | 2.527 | 1.992 | 1.992 | 1.371 | 1.486 | 1.902 | ||||||||
B1B95 | -2.189 | 1.343 | 3.782 | 1.982 | 1.982 | 2.617 | 2.223 | 2.223 | 1.632 | 1.831 | 2.073 | 2.629 | 2.410 | |||||||
B3LYP | -2.263 | 2.287 | 1.311 | 3.576 | 2.015 | 2.729 | 2.276 | 2.276 | 1.677 | 2.557 | 1.841 | 2.157 | 2.297 | 2.741 | 2.529 | 2.454 | ||||
B3LYPultrafine | 2.015 | 2.529 | ||||||||||||||||||
B3PW91 | -2.226 | 2.379 | 1.367 | 3.616 | 2.003 | 2.003 | 2.615 | 2.233 | 2.233 | 1.667 | 1.849 | 2.100 | ||||||||
mPW1PW91 | -2.116 | 2.449 | 1.401 | 3.682 | 2.015 | 2.015 | 2.626 | 2.238 | 2.238 | 1.678 | 1.861 | 2.094 | ||||||||
M06-2X | 1.498 | 2.260 | ||||||||||||||||||
PBEPBE | -2.936 | 1.851 | 0.992 | 3.114 | 1.714 | 1.714 | 2.480 | 1.994 | 1.994 | 1.422 | 1.540 | 1.894 | ||||||||
TPSSh | 1.890 | 2.532 | 1.571 | 2.004 | ||||||||||||||||
wB97X-D | 1.357 | 1.990 | 2.600 | 2.200 | 2.420 | 2.409 | 2.043 | 2.352 | ||||||||||||
B97D3 | 1.989 | 1.769 | 2.477 | 2.035 | 2.165 | 2.285 | 1.903 | 2.279 | 2.276 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -4.318 | 0.982 | 0.260 | 2.371 | 1.329 | 1.329 | 2.040 | 1.428 | 1.428 | 1.193 | 1.769 | 1.012 | 1.582 | 1.843 | 2.140 | 2.047 | |||
MP2=FULL | -4.326 | 0.978 | 0.256 | 2.366 | 0.809 | 1.318 | 2.029 | 1.428 | 1.428 | 1.195 | 1.003 | 1.561 | 1.842 | 2.053 | 2.040 | |||||
MP3 | 1.670 | |||||||||||||||||||
MP3=FULL | 1.657 | 2.267 | ||||||||||||||||||
MP4 | 1.347 | |||||||||||||||||||
B2PLYP | 1.903 | |||||||||||||||||||
B2PLYP=FULLultrafine | 1.726 | 1.502 | 1.896 | |||||||||||||||||
Configuration interaction | CID | 2.082 | 0.856 | 3.464 | 1.704 | 1.794 | ||||||||||||||
CISD | 2.037 | 0.842 | 3.418 | 1.699 | 1.789 | |||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.673 | 3.147 | 1.652 | 1.652 | 2.340 | 1.748 | 1.748 | 1.482 | 1.374 | 1.857 | |||||||||
QCISD(T) | 1.530 | 1.239 | 1.769 | |||||||||||||||||
Coupled Cluster | CCD | 1.838 | 0.704 | 3.239 | 1.653 | 1.653 | 2.285 | 1.743 | 1.743 | 1.464 | 1.378 | 1.843 | 2.263 | |||||||
CCSD | 1.666 | |||||||||||||||||||
CCSD(T) | 1.538 | 1.247 | 1.775 | 2.394 | ||||||||||||||||
CCSD(T)=FULL | 1.526 | |||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 4.755 | 2.183 | 4.668 | 2.147 | 4.514 | 4.317 | 1.728 | ||
density functional | B3LYP | 4.198 | 2.508 | 4.133 | 2.496 | 3.913 | 3.765 | 2.173 | ||
PBEPBE | 1.927 | |||||||||
Moller Plesset perturbation | MP2 | 2.934 | 1.779 | 2.925 | 1.792 | 2.700 | 2.597 | 1.643 |