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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 | G2 | 8.260 |
G3 | 8.342 | |
G4 | 8.353 | |
CBS-Q | 8.294 |
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 | 6.461 | 7.809 | 7.809 | 7.655 | 7.674 | 7.661 | 7.706 | 7.732 | 7.725 | 7.671 | 7.725 | 7.735 | 7.740 | 7.744 | 7.731 | 7.740 | 7.744 | 7.740 | |
density functional | LSDA | 7.459 | 8.924 | 8.924 | 8.755 | 8.765 | 8.765 | 8.859 | 8.880 | 8.877 | 8.758 | 8.869 | 8.896 | 8.879 | ||||||
BLYP | 7.070 | 8.307 | 8.307 | 8.160 | 8.156 | 8.154 | 8.267 | 8.283 | 8.282 | 8.153 | 8.286 | 8.302 | ||||||||
B1B95 | 7.021 | 8.255 | 8.255 | 8.115 | 8.130 | 8.164 | 8.191 | 8.270 | 8.197 | 8.104 | 8.204 | 8.222 | ||||||||
B3LYP | 7.216 | 8.457 | 8.457 | 8.308 | 8.306 | 8.301 | 8.391 | 8.408 | 8.406 | 8.299 | 8.415 | 8.415 | 8.422 | 8.424 | 8.422 | 8.428 | ||||
B3LYPultrafine | 8.306 | 8.422 | 8.422 | |||||||||||||||||
B3PW91 | 7.286 | 8.544 | 8.544 | 8.386 | 8.386 | 8.382 | 8.451 | 8.456 | 8.453 | 8.377 | 8.466 | 8.472 | ||||||||
mPW1PW91 | 7.268 | 8.506 | 8.521 | 8.368 | 8.354 | 8.349 | 8.421 | 8.425 | 8.438 | 8.361 | 8.437 | 8.445 | 8.449 | |||||||
M06-2X | 8.187 | 8.092 | ||||||||||||||||||
PBEPBE | 7.187 | 8.484 | 8.337 | 8.333 | 8.431 | 8.436 | 8.433 | 8.330 | 8.448 | 8.455 | ||||||||||
PBEPBEultrafine | 8.337 | |||||||||||||||||||
PBE1PBE | 8.339 | |||||||||||||||||||
HSEh1PBE | 8.481 | 8.331 | 8.422 | |||||||||||||||||
TPSSh | 8.299 | 8.361 | 8.290 | 8.383 | ||||||||||||||||
wB97X-D | 8.367 | 8.177 | 8.247 | 8.248 | 8.266 | 8.247 | 8.267 | 8.269 | ||||||||||||
B97D3 | 8.274 | 8.131 | 8.214 | 8.212 | 8.231 | 8.233 | 8.240 | 8.247 | ||||||||||||
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 | 6.345 | 7.905 | 7.905 | 7.757 | 7.850 | 7.900 | 7.959 | 7.964 | 8.031 | 7.984 | 8.015 | 8.035 | 8.116 | 8.053 | 8.126 | ||||
MP2=FULL | 6.343 | 7.905 | 7.856 | 7.908 | 7.967 | 7.971 | 8.036 | 8.038 | 8.057 | |||||||||||
MP3 | 7.875 | |||||||||||||||||||
MP3=FULL | 7.882 | 8.000 | ||||||||||||||||||
MP4 | 7.923 | 7.887 | 8.182 | |||||||||||||||||
Configuration interaction | CID | 7.871 | 7.988 | |||||||||||||||||
CISD | 7.876 | |||||||||||||||||||
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 | 7.925 | 11.654 | 7.885 | 7.932 | 7.992 | 8.010 | 8.074 | 8.086 | 8.161 | ||||||||||
QCISD(T) | 7.895 | 8.100 | 8.189 | |||||||||||||||||
Coupled Cluster | CCD | 7.926 | 7.879 | 7.927 | 7.987 | 7.999 | 8.080 | 8.150 | ||||||||||||
CCSD | 7.883 | 8.085 | 8.160 | |||||||||||||||||
CCSD(T) | 7.895 | 8.099 | 8.188 | |||||||||||||||||
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 | 7.585 | 7.576 | 7.688 | 7.694 | 7.678 | 7.675 | 7.742 | ||
density functional | B3LYP | 8.264 | 8.242 | 8.362 | 8.345 | 8.385 | 8.365 | 8.423 | ||
PBEPBE | 8.457 | |||||||||
Moller Plesset perturbation | MP2 | 7.654 | 7.718 | 7.776 | 7.855 | 7.752 | 7.747 | 8.117 |