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 | G3 | 9.779 |
---|---|---|
G3B3 | 9.831 | |
G4 | 9.925 | |
CBS-Q | 9.904 |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 6.077 | 7.447 | 7.447 | 7.691 | 7.565 | 7.565 | 7.724 | 7.719 | 7.719 | 7.542 | 7.681 | 7.630 | 7.636 | 7.660 | 7.684 | 7.668 | 7.676 | 7.636 | 7.667 | |
density functional | LSDA | 9.667 | 10.841 | 10.841 | 10.989 | 10.845 | 10.845 | 11.016 | 11.016 | 11.016 | 10.850 | 10.900 | 10.977 | 11.003 | 11.012 | 10.977 | |||||
BLYP | 8.702 | 9.925 | 9.925 | 10.029 | 9.885 | 9.885 | 10.068 | 10.054 | 10.054 | 9.881 | 9.954 | 10.015 | |||||||||
B1B95 | 8.471 | 9.627 | 9.627 | 9.807 | 9.564 | 9.637 | 9.804 | 9.804 | 9.804 | 9.633 | 9.708 | 9.660 | 9.706 | 9.625 | |||||||
B3LYP | 8.557 | 9.768 | 9.768 | 9.911 | 9.764 | 9.764 | 9.944 | 9.934 | 9.934 | 9.757 | 9.943 | 9.830 | 9.887 | 9.920 | 9.922 | 9.928 | 9.940 | 9.887 | |||
B3LYPultrafine | 9.764 | 9.830 | 9.888 | 9.922 | 9.928 | ||||||||||||||||
B3PW91 | 8.510 | 9.687 | 9.687 | 9.849 | 9.684 | 9.684 | 9.841 | 9.838 | 9.838 | 9.670 | |||||||||||
mPW1PW91 | 8.390 | 9.561 | 9.583 | 9.743 | 9.558 | 9.558 | 9.723 | 9.716 | 9.736 | 9.562 | 9.650 | 9.665 | 9.665 | ||||||||
M06-2X | 9.597 | 9.604 | |||||||||||||||||||
PBEPBE | 8.805 | 10.002 | 10.002 | 10.113 | 9.953 | 9.953 | 10.120 | 10.107 | 10.107 | 9.942 | 10.127 | 10.023 | 10.054 | 10.103 | 10.091 | 10.054 | |||||
PBEPBEultrafine | 9.953 | 10.023 | 10.054 | 10.103 | 10.091 | ||||||||||||||||
PBE1PBE | 9.573 | ||||||||||||||||||||
HSEh1PBE | 9.580 | 9.570 | 9.661 | ||||||||||||||||||
TPSSh | 9.611 | 9.768 | 9.595 | 9.689 | |||||||||||||||||
wB97X-D | 9.441 | 9.491 | 9.657 | 9.630 | 9.649 | 9.657 | 9.572 | 9.607 | |||||||||||||
B97D3 | 9.854 | 9.821 | 9.972 | 9.963 | 9.967 | 9.979 | 9.902 | 9.933 | |||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 8.400 | 9.689 | 9.689 | 9.871 | 9.849 | 9.849 | 10.035 | 9.966 | 9.966 | 9.985 | 9.957 | 9.875 | 10.109 | 10.219 | 10.086 | 10.205 | 10.275 | 10.109 | ||
MP2=FULL | 8.402 | 9.694 | 9.694 | 9.876 | 9.869 | 9.869 | 10.056 | 9.987 | 9.987 | 10.036 | 9.889 | 10.140 | 10.265 | 10.255 | |||||||
MP3 | 9.120 | ||||||||||||||||||||
MP3=FULL | 9.144 | 9.321 | |||||||||||||||||||
MP4 | 10.519 | 9.963 | 10.060 | 10.134 | |||||||||||||||||
B2PLYP | 9.759 | ||||||||||||||||||||
Configuration interaction | CID | 8.845 | 8.845 | 9.072 | 9.047 | 9.154 | |||||||||||||||
CISD | 8.967 | 8.967 | 9.169 | 9.113 | 9.223 | ||||||||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 9.789 | 9.789 | 9.913 | 9.657 | 9.657 | 9.777 | 9.707 | 9.706 | 9.663 | 9.647 | 9.693 | 9.700 | 9.768 | 9.757 | 9.700 | |||||
QCISD(T) | 9.422 | 9.464 | 9.782 | 9.665 | 9.857 | ||||||||||||||||
Coupled Cluster | CCD | 9.025 | 9.025 | 9.256 | 9.248 | 9.248 | 9.428 | 9.356 | 9.356 | 9.367 | 9.311 | 9.259 | 9.453 | 9.449 | 9.535 | ||||||
CCSD | 9.333 | ||||||||||||||||||||
CCSD=FULL | 9.354 | 9.402 | 9.373 | 9.556 | 9.659 | 9.566 | 9.655 | 9.705 | |||||||||||||
CCSD(T) | 9.529 | 9.564 | 9.764 | 9.723 | 9.842 | 9.764 | |||||||||||||||
CCSD(T)=FULL | 9.548 | 9.614 | 9.578 | 9.797 | 9.906 | 9.764 | 9.899 | 9.954 | |||||||||||||
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 | 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 | 7.912 | 7.709 | 7.992 | 7.754 | 7.776 | 8.214 | 7.637 | ||
density functional | B3LYP | 9.904 | 9.673 | 9.939 | 9.705 | 10.027 | 10.288 | 9.891 | ||
PBEPBE | 10.064 | |||||||||
Moller Plesset perturbation | MP2 | 10.071 | 9.990 | 10.179 | 10.059 | 10.053 | 10.213 | 10.072 |