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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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semi-empirical | PM3 | |
---|---|---|
composite | G4 | 7.763 |
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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 7.902 | 7.630 | 7.962 | 7.642 | 7.642 | 7.662 | 7.672 | 7.572 | 7.547 | 7.572 | 7.572 | ||||||||
density functional | LSDA | 4.501 | 8.563 | 8.283 | 8.364 | |||||||||||||||
BLYP | 7.923 | 7.717 | 7.983 | 7.732 | 7.732 | 7.788 | 7.820 | |||||||||||||
B3LYP | 8.138 | 7.910 | 8.200 | 7.927 | 7.926 | 7.970 | 7.999 | 7.877 | 7.941 | |||||||||||
B3LYPultrafine | 7.906 | |||||||||||||||||||
B3PW91 | 8.132 | 7.888 | 8.195 | 7.896 | 7.896 | 7.925 | 7.948 | 7.842 | ||||||||||||
mPW1PW91 | 8.099 | 7.853 | 7.853 | 7.882 | 7.901 | 7.827 | ||||||||||||||
M06-2X | 7.757 | 7.927 | ||||||||||||||||||
PBE1PBE | 7.871 | |||||||||||||||||||
HSEh1PBE | 8.119 | 7.867 | 7.898 | 7.814 | ||||||||||||||||
TPSSh | 7.756 | 7.783 | 7.701 | 7.702 | ||||||||||||||||
wB97X-D | 7.564 | 7.653 | 7.685 | 7.699 | 7.644 | 7.685 | 7.592 | 7.600 | ||||||||||||
B97D3 | 7.660 | 7.450 | 7.487 | 7.505 | 7.400 | 7.495 | 7.406 | 7.419 | ||||||||||||
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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 7.758 | 7.547 | 7.821 | 7.565 | 7.565 | 7.598 | 7.607 | 7.584 | 7.494 | 7.596 | 7.607 | ||||||||
MP2=FULL | 7.759 | 7.574 | 7.574 | 7.607 | 7.623 | 7.628 | 7.602 | |||||||||||||
MP3=FULL | 7.598 | 7.630 | ||||||||||||||||||
MP4 | 7.563 | |||||||||||||||||||
B2PLYP | 7.740 | 7.727 | ||||||||||||||||||
Configuration interaction | CID | 7.597 | 7.635 | |||||||||||||||||
CISD | 7.593 | |||||||||||||||||||
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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 7.765 | 7.585 | 7.585 | 7.617 | 7.627 | 7.627 | 7.604 | ||||||||||||
QCISD(T) | 7.573 | |||||||||||||||||||
Coupled Cluster | CCD | 7.593 | 7.634 | |||||||||||||||||
CCSD | 7.590 | |||||||||||||||||||
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-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 | 8.027 | 7.697 | 8.075 | 7.716 | 7.965 | 7.923 | 7.572 | ||
density functional | B3LYP | 8.128 | 7.831 | 8.150 | 7.837 | 8.069 | 8.172 | 7.909 | ||
PBEPBE | 7.797 | |||||||||
Moller Plesset perturbation | MP2 | 7.898 | 7.668 | 7.932 | 7.673 | 7.842 | 7.771 | 7.594 |