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 | G2 | 11.226 |
G3 | 11.834 | |
G3B3 | 11.254 | |
CBS-Q | 11.856 |
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 | 8.368 | 10.368 | 10.368 | 10.319 | 9.764 | 9.760 | 9.901 | 9.886 | 9.889 | 9.637 | 9.823 | 9.807 | 9.808 | 9.840 | 9.815 | 9.811 | |||
density functional | LSDA | 9.641 | 11.758 | 11.758 | 11.773 | 11.451 | 11.453 | 11.706 | 11.734 | 11.739 | 11.433 | 11.560 | 11.717 | 11.696 | ||||||
BLYP | 8.797 | 10.801 | 10.801 | 10.846 | 10.520 | 10.521 | 10.832 | 10.809 | 10.816 | 10.493 | 10.644 | 10.816 | ||||||||
B1B95 | 9.230 | 11.094 | 11.094 | 11.070 | 10.703 | 10.651 | 10.905 | 10.883 | 10.887 | 10.651 | 10.789 | 10.860 | 10.883 | |||||||
B3LYP | 9.179 | 11.150 | 11.150 | 11.170 | 10.791 | 10.791 | 11.047 | 11.039 | 11.044 | 10.745 | 10.898 | 11.024 | 11.043 | 11.030 | 11.052 | 11.050 | ||||
B3LYPultrafine | 10.791 | 11.052 | ||||||||||||||||||
B3PW91 | 9.258 | 11.246 | 11.246 | 11.217 | 10.825 | 10.825 | 11.024 | 11.024 | 11.029 | 10.765 | 10.912 | 10.987 | ||||||||
mPW1PW91 | 9.262 | 11.240 | 11.240 | 11.208 | 10.799 | 10.799 | 11.001 | 10.987 | 10.991 | 10.733 | 10.884 | 10.952 | ||||||||
M06-2X | 11.437 | 11.185 | ||||||||||||||||||
PBEPBE | 8.969 | 11.006 | 11.006 | 11.013 | 10.670 | 10.671 | 10.933 | 10.906 | 10.911 | 10.629 | 10.781 | 10.901 | ||||||||
HSEh1PBE | 11.192 | 10.965 | 10.927 | |||||||||||||||||
TPSSh | 10.675 | 10.884 | 10.852 | |||||||||||||||||
wB97X-D | 11.269 | 10.810 | 11.006 | 11.012 | 11.028 | 11.058 | 10.942 | 10.961 | ||||||||||||
B97D3 | 11.000 | 10.617 | 10.857 | 10.837 | 10.848 | 10.893 | 10.810 | 10.842 | 10.840 | |||||||||||
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 | 9.198 | 11.138 | 11.138 | 11.304 | 10.918 | 10.939 | 11.153 | 11.103 | 11.128 | 11.034 | 11.049 | 11.290 | 11.243 | ||||||
MP2=FULL | 9.198 | 11.140 | 11.140 | 11.306 | 10.922 | 10.944 | 11.157 | 11.113 | 11.138 | 11.042 | 11.054 | 11.309 | ||||||||
MP3 | 10.715 | |||||||||||||||||||
MP3=FULL | 10.719 | 10.927 | ||||||||||||||||||
MP4 | 10.962 | 10.768 | 10.985 | |||||||||||||||||
B2PLYP | 10.772 | 11.041 | ||||||||||||||||||
Configuration interaction | CID | 10.877 | 10.877 | 10.952 | 10.524 | 10.674 | ||||||||||||||
CISD | 10.819 | 10.819 | 10.881 | 10.497 | 10.651 | |||||||||||||||
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 | 10.855 | 10.855 | 10.639 | 10.658 | 10.859 | 10.817 | 10.843 | 10.754 | 10.748 | ||||||||||
QCISD(T) | 10.707 | |||||||||||||||||||
Coupled Cluster | CCD | 11.025 | 11.025 | 11.151 | 10.730 | 10.749 | 10.937 | 10.895 | 10.919 | 10.824 | 10.841 | 11.004 | ||||||||
CCSD | 10.668 | |||||||||||||||||||
CCSD(T) | 10.714 | |||||||||||||||||||
CCSD(T)=FULL | 79.365 | |||||||||||||||||||
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 | 10.230 | 9.669 | 10.412 | 9.868 | 10.446 | 10.450 | 9.811 | ||
density functional | B3LYP | 11.140 | 10.734 | 11.273 | 10.905 | 11.362 | 11.350 | 11.033 | ||
PBEPBE | 10.915 | |||||||||
Moller Plesset perturbation | MP2 | 11.409 | 10.945 | 11.492 | 11.069 | 11.520 | 11.521 | 11.304 |