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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 | 9.645 |
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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 | 8.757 | 9.693 | 9.273 | 10.109 | 9.293 | 9.293 | 9.478 | 9.397 | 9.170 | 9.429 | 9.492 | 9.266 | 9.521 | 9.294 | |||||
density functional | LSDA | 6.485 | 10.455 | 9.937 | 10.110 | |||||||||||||||
BLYP | 9.356 | 9.102 | 9.744 | 9.254 | 9.254 | 9.574 | 9.435 | 9.371 | 9.390 | |||||||||||
B3LYP | 9.724 | 9.425 | 10.119 | 9.546 | 9.544 | 9.821 | 9.700 | 9.475 | 9.776 | 9.683 | 9.637 | 9.855 | ||||||||
B3LYPultrafine | 9.699 | |||||||||||||||||||
B3PW91 | 9.863 | 9.554 | 10.238 | 9.652 | 9.652 | 9.897 | 9.799 | 9.583 | 9.804 | 9.727 | ||||||||||
mPW1PW91 | 9.859 | 9.640 | 9.640 | 9.884 | 9.785 | 9.791 | 9.705 | |||||||||||||
M06-2X | 9.477 | 9.526 | ||||||||||||||||||
PBE1PBE | 9.636 | |||||||||||||||||||
HSEh1PBE | 8.350 | 9.574 | 9.824 | 9.643 | ||||||||||||||||
TPSSh | 9.595 | 9.845 | 9.534 | 9.680 | ||||||||||||||||
wB97X-D | 9.474 | 9.561 | 9.800 | 9.710 | 9.748 | 9.800 | 9.615 | 9.657 | ||||||||||||
B97D3 | 9.642 | 9.471 | 9.735 | 9.639 | 9.614 | 9.686 | 9.569 | 9.633 | ||||||||||||
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 | 9.214 | 9.033 | 9.655 | 9.222 | 9.222 | 9.502 | 9.325 | 9.337 | 9.469 | 9.435 | 9.494 | 9.554 | 9.671 | 9.592 | |||||
MP2=FULL | 9.208 | 9.210 | 9.210 | 9.488 | 9.322 | 9.428 | 9.542 | |||||||||||||
MP3=FULL | 9.289 | 9.535 | ||||||||||||||||||
MP4 | 9.139 | 9.437 | ||||||||||||||||||
B2PLYP | 9.363 | 9.516 | ||||||||||||||||||
Configuration interaction | CID | 9.273 | 9.376 | |||||||||||||||||
CISD | 9.246 | |||||||||||||||||||
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 | 9.163 | 9.196 | 9.196 | 9.467 | 9.309 | 9.309 | 9.432 | ||||||||||||
QCISD(T) | 9.176 | |||||||||||||||||||
Coupled Cluster | CCD | 9.251 | 9.356 | |||||||||||||||||
CCSD | 9.230 | |||||||||||||||||||
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 | 10.526 | 9.536 | 10.342 | 9.460 | 10.426 | 10.188 | 9.241 | ||
density functional | B3LYP | 10.483 | 9.785 | 10.331 | 9.714 | 10.393 | 10.222 | 9.628 | ||
PBEPBE | 9.581 | |||||||||
Moller Plesset perturbation | MP2 | 10.066 | 9.590 | 9.930 | 9.529 | 9.979 | 9.808 | 9.490 |