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 | 1.666 |
---|---|---|
G3 | 1.681 | |
G3B3 | 1.679 | |
G4 | 1.680 | |
CBS-Q | 1.711 |
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 | -4.836 | 1.548 | 0.678 | 1.533 | 0.818 | 0.818 | 1.027 | 1.036 | 1.036 | 0.615 | 0.822 | 0.584 | 0.664 | 0.954 | 0.845 | 0.815 | 0.844 | ||
density functional | LSDA | -4.064 | 8.414 | 1.742 | 2.315 | 1.908 | 1.908 | 2.228 | 2.253 | 2.253 | 1.816 | 1.682 | 1.972 | 2.224 | ||||||
BLYP | -4.732 | 1.534 | 1.016 | 1.596 | 1.202 | 1.600 | 1.607 | 1.607 | 1.110 | 0.962 | 1.266 | |||||||||
B1B95 | -4.321 | 1.186 | 1.813 | 1.339 | 1.323 | 1.594 | 1.598 | 1.598 | 1.212 | 1.119 | 1.318 | 1.388 | 1.575 | 1.514 | 1.491 | |||||
B3LYP | -4.336 | 1.887 | 1.292 | 1.924 | 1.460 | 1.460 | 1.785 | 1.800 | 1.800 | 1.348 | 1.568 | 1.231 | 1.476 | 1.568 | 1.767 | 1.706 | 1.684 | |||
B3LYPultrafine | 1.461 | 1.707 | ||||||||||||||||||
B3PW91 | -4.241 | 1.990 | 1.380 | 1.980 | 1.504 | 1.504 | 1.747 | 1.756 | 1.756 | 1.379 | 1.305 | 1.474 | ||||||||
mPW1PW91 | -4.232 | 2.027 | 1.367 | 1.983 | 1.518 | 1.518 | 1.761 | 1.761 | 1.732 | 1.355 | 1.318 | 1.473 | ||||||||
M06-2X | 1.345 | 1.530 | ||||||||||||||||||
PBEPBE | -4.582 | 1.726 | 1.185 | 1.749 | 1.338 | 1.338 | 1.661 | 1.663 | 1.663 | 1.232 | 1.119 | 1.349 | ||||||||
PBE1PBE | 1.460 | |||||||||||||||||||
HSEh1PBE | 1.947 | 1.449 | 1.749 | 1.411 | ||||||||||||||||
TPSSh | 1.435 | 1.681 | 1.313 | 1.406 | ||||||||||||||||
wB97X-D | 1.430 | 1.552 | 1.801 | 1.801 | 1.610 | 0.640 | 1.512 | 1.697 | ||||||||||||
B97D3 | 1.675 | 1.261 | 1.586 | 1.594 | 1.485 | 1.377 | 1.295 | 1.524 | ||||||||||||
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 | -5.630 | 1.134 | 0.687 | 1.235 | 0.875 | 0.875 | 1.170 | 1.172 | 1.172 | 1.174 | 0.993 | 0.776 | 1.276 | 1.493 | 1.504 | 1.592 | 1.640 | ||
MP2=FULL | 1.135 | 0.684 | 1.236 | 0.871 | 0.871 | 1.165 | 1.171 | 1.171 | 1.159 | 0.774 | 1.263 | 1.485 | ||||||||
MP3 | 0.923 | |||||||||||||||||||
MP3=FULL | 0.917 | 1.198 | ||||||||||||||||||
MP4 | 1.296 | 0.871 | 1.171 | 1.294 | ||||||||||||||||
B2PLYP | 1.204 | 1.335 | ||||||||||||||||||
Configuration interaction | CID | 1.406 | 0.742 | 1.461 | 0.915 | 1.176 | ||||||||||||||
CISD | 1.391 | 0.727 | 1.449 | 0.898 | 1.165 | |||||||||||||||
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 | 1.347 | 0.738 | 1.422 | 0.921 | 0.921 | 1.218 | 1.212 | 1.212 | 1.200 | 0.815 | 1.294 | ||||||||
QCISD(T) | 0.883 | 0.767 | 1.286 | 1.517 | 1.612 | |||||||||||||||
Coupled Cluster | CCD | 1.371 | 0.763 | 1.442 | 0.950 | 0.950 | 1.230 | 1.230 | 1.230 | 1.236 | 0.844 | 1.331 | 1.531 | 1.614 | ||||||
CCSD | 0.927 | |||||||||||||||||||
CCSD(T) | 0.771 | 1.290 | 1.519 | |||||||||||||||||
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 | 1.560 | 0.835 | 1.590 | 0.872 | 1.493 | 1.392 | 0.621 | ||
density functional | B3LYP | 2.034 | 1.557 | 2.032 | 1.565 | 1.908 | 1.774 | 1.433 | ||
PBEPBE | 1.309 | |||||||||
Moller Plesset perturbation | MP2 | 1.280 | 1.013 | 1.354 | 1.080 | 1.074 | 0.964 | 1.248 |