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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 | G2 | 8.163 |
---|---|---|
G3 | 8.235 | |
G3B3 | 8.255 | |
G4 | 8.251 | |
CBS-Q | 8.205 |
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 | 6.112 | 7.721 | 7.721 | 7.844 | 7.690 | 7.660 | 7.827 | 7.829 | 7.804 | 7.674 | 7.834 | 7.753 | 7.799 | 7.815 | 7.866 | 7.828 | 7.825 | 7.825 | |
density functional | LSDA | 6.801 | 8.586 | 8.586 | 8.701 | 8.639 | 8.620 | 8.869 | 8.868 | 8.846 | 8.644 | 8.740 | 8.864 | 8.930 | 8.910 | |||||
BLYP | 6.402 | 8.022 | 8.022 | 8.136 | 8.067 | 8.047 | 8.325 | 8.279 | 8.260 | 8.073 | 8.168 | 8.294 | ||||||||
B1B95 | 6.486 | 8.075 | 8.075 | 8.177 | 8.076 | 8.076 | 8.262 | 8.244 | 8.222 | 8.069 | 8.158 | 8.231 | 8.304 | 8.272 | ||||||
B3LYP | 6.629 | 8.232 | 8.232 | 8.347 | 8.260 | 8.237 | 8.480 | 8.452 | 8.431 | 8.258 | 8.504 | 8.350 | 8.451 | 8.480 | 8.528 | 8.501 | 8.501 | |||
B3LYPultrafine | 8.260 | 8.501 | ||||||||||||||||||
B3PW91 | 6.695 | 8.327 | 8.327 | 8.410 | 8.332 | 8.307 | 8.506 | 8.502 | 8.479 | 8.325 | 8.413 | 8.486 | ||||||||
mPW1PW91 | 6.695 | 8.327 | 8.327 | 8.410 | 8.328 | 8.301 | 8.504 | 8.491 | 8.467 | 8.318 | 8.407 | 8.475 | 8.544 | 8.515 | ||||||
M06-2X | 8.071 | |||||||||||||||||||
PBEPBE | 6.507 | 8.190 | 8.190 | 8.280 | 8.222 | 8.198 | 8.443 | 8.410 | 8.389 | 8.220 | 8.314 | 8.417 | 8.493 | 8.474 | ||||||
PBE1PBE | 8.287 | |||||||||||||||||||
TPSSh | 8.292 | 8.464 | 8.283 | 8.444 | ||||||||||||||||
wB97X-D | 8.191 | 8.194 | 8.378 | 8.340 | 8.381 | 8.378 | 8.332 | 8.366 | ||||||||||||
B97D3 | 8.166 | 8.182 | 8.389 | 8.339 | 8.411 | 8.404 | 8.359 | 8.410 | ||||||||||||
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 | 5.297 | 7.450 | 7.450 | 7.617 | 7.695 | 7.736 | 7.979 | 7.930 | 7.976 | 7.911 | 8.010 | 7.891 | 8.133 | 8.200 | 8.141 | 8.213 | 8.233 | ||
MP2=FULL | 5.294 | 7.447 | 7.447 | 7.615 | 7.696 | 7.736 | 7.980 | 7.932 | 7.978 | 7.910 | 7.891 | 8.131 | 8.207 | 8.140 | 8.208 | 8.240 | ||||
MP3 | 7.703 | |||||||||||||||||||
MP4 | 7.377 | 7.632 | 7.932 | 8.116 | ||||||||||||||||
Configuration interaction | CID | 7.489 | 7.489 | 7.649 | 7.690 | 7.913 | ||||||||||||||
CISD | 7.490 | 7.490 | 7.646 | 7.690 | 7.914 | |||||||||||||||
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 | 7.442 | 7.442 | 7.602 | 7.671 | 7.712 | 7.946 | 7.913 | 7.960 | 7.912 | 7.878 | 8.125 | 8.130 | 8.200 | ||||||
QCISD(T) | 7.641 | 7.855 | 8.123 | |||||||||||||||||
Coupled Cluster | CCD | 7.437 | 7.437 | 7.603 | 7.665 | 7.705 | 7.935 | 7.904 | 7.949 | 7.898 | 7.866 | 8.109 | 8.108 | 8.180 | ||||||
CCSD | 7.676 | 7.882 | 8.128 | |||||||||||||||||
CCSD(T) | 7.642 | 7.855 | 8.124 | 8.195 | 8.130 | 8.210 | 8.226 | |||||||||||||
CCSD(T)=FULL | 42.862 | 7.856 | 8.122 | 8.203 | 8.130 | 8.205 | ||||||||||||||
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 | 8.101 | 7.883 | 8.085 | 7.868 | 8.053 | 8.053 | 7.817 | ||
density functional | B3LYP | 8.650 | 8.493 | 8.637 | 8.497 | 8.600 | 8.586 | 8.484 | ||
PBEPBE | 8.450 | |||||||||
Moller Plesset perturbation | MP2 | 7.899 | 7.919 | 7.916 | 7.944 | 7.856 | 7.856 | 8.167 |