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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 | 11.683 |
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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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.184 | 13.188 | 13.188 | 13.308 | 11.795 | 11.795 | 12.007 | 11.867 | 11.867 | 11.510 | 11.939 | 11.829 | 11.690 | 11.682 | 11.882 | 11.722 | 11.709 | |
density functional | LSDA | 8.637 | 11.989 | 11.989 | 12.504 | 11.545 | 11.545 | 12.003 | 11.848 | 11.848 | 11.405 | 11.596 | 11.774 | 11.914 | |||||
BLYP | 8.252 | 11.436 | 11.436 | 12.003 | 11.132 | 11.132 | 11.675 | 11.441 | 11.440 | 10.998 | 11.193 | 11.409 | |||||||
B1B95 | 9.157 | 12.383 | 12.383 | 12.779 | 11.438 | 11.592 | 11.966 | 11.802 | 11.802 | 11.404 | 11.649 | 11.533 | 11.703 | ||||||
B3LYP | 9.089 | 12.211 | 12.212 | 12.666 | 11.616 | 11.616 | 12.058 | 11.862 | 11.862 | 11.445 | 12.014 | 11.669 | 11.791 | 11.965 | 11.891 | ||||
B3LYPultrafine | 11.615 | 11.891 | |||||||||||||||||
B3PW91 | 9.122 | 12.302 | 12.302 | 12.668 | 11.580 | 11.580 | 11.942 | 11.792 | 11.792 | 11.403 | 11.642 | 11.692 | |||||||
mPW1PW91 | 9.249 | 12.362 | 12.404 | 12.743 | 11.581 | 11.581 | 11.944 | 11.778 | 11.812 | 11.432 | 11.642 | 11.678 | |||||||
M06-2X | 12.619 | 11.627 | |||||||||||||||||
PBEPBE | 8.280 | 11.540 | 11.097 | 11.097 | 11.573 | 11.365 | 11.364 | 10.963 | 11.171 | 11.321 | |||||||||
PBE1PBE | 11.529 | ||||||||||||||||||
HSEh1PBE | 12.311 | 11.541 | 11.912 | 11.656 | |||||||||||||||
TPSSh | 11.465 | 11.847 | 11.293 | 11.602 | |||||||||||||||
wB97X-D | 12.356 | 11.553 | 11.894 | 11.743 | 11.788 | 11.894 | 11.583 | 11.636 | |||||||||||
B97D3 | 11.807 | 11.228 | 11.649 | 11.469 | 11.489 | 11.604 | 11.394 | 11.495 | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 8.156 | 11.641 | 11.641 | 12.177 | 11.203 | 11.203 | 11.605 | 11.273 | 11.273 | 11.056 | 11.466 | 11.171 | 11.378 | 11.567 | ||||
MP2=FULL | 8.154 | 11.639 | 11.195 | 11.194 | 11.596 | 11.270 | 11.270 | 11.167 | |||||||||||
MP3 | 11.570 | ||||||||||||||||||
MP3=FULL | 11.561 | 11.902 | |||||||||||||||||
MP4 | 10.989 | 11.206 | |||||||||||||||||
B2PLYP | 11.383 | 11.554 | |||||||||||||||||
Configuration interaction | CID | 11.574 | |||||||||||||||||
CISD | 11.509 | ||||||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 11.646 | 11.308 | 11.308 | 11.688 | 11.391 | 11.392 | 11.288 | |||||||||||
QCISD(T) | 11.190 | ||||||||||||||||||
Coupled Cluster | CCD | 11.512 | |||||||||||||||||
CCSD | 11.407 | ||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 13.561 | 12.058 | 13.397 | 11.981 | 13.463 | 13.452 | 11.708 | ||
density functional | B3LYP | 13.120 | 12.078 | 13.026 | 12.052 | 12.929 | 12.905 | 11.848 | ||
PBEPBE | 11.389 | |||||||||
Moller Plesset perturbation | MP2 | 12.533 | 11.531 | 12.430 | 11.509 | 12.421 | 12.408 | 11.432 |