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 | G3B3 | 1.106 |
---|---|---|
G4 | 1.082 |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.348 | 0.573 | 0.623 | ||||||||||||||
density functional | LSDA | -4.427 | -0.762 | 1.270 | 1.504 | 1.390 | 1.390 | 1.718 | 1.595 | 1.602 | 1.392 | 1.362 | 1.523 | 1.762 | 1.754 | |||
BLYP | 0.523 | 0.771 | 0.656 | 1.035 | 0.873 | 0.783 | ||||||||||||
B1B95 | -4.794 | 0.647 | 0.894 | 0.758 | 0.758 | 1.041 | 0.834 | 0.915 | 0.752 | 0.732 | 0.840 | 1.078 | 1.063 | |||||
B3LYP | 0.969 | 1.028 | 0.810 | 1.204 | ||||||||||||||
B3LYPultrafine | 0.839 | 1.189 | ||||||||||||||||
B3PW91 | 0.900 | 1.115 | 1.238 | 1.137 | 0.967 | 1.084 | ||||||||||||
M06-2X | 0.600 | 0.752 | ||||||||||||||||
PBEPBE | -4.771 | 0.942 | 0.821 | 1.045 | 0.936 | 0.934 | 1.249 | 1.110 | 1.110 | 0.936 | 0.902 | 1.042 | ||||||
PBE1PBE | 0.978 | |||||||||||||||||
HSEh1PBE | 1.001 | 0.965 | 1.057 | |||||||||||||||
TPSSh | 0.971 | 1.205 | 0.964 | 1.040 | ||||||||||||||
wB97X-D | 0.764 | 0.852 | 1.104 | 0.993 | 0.982 | 1.104 | 0.947 | 1.134 | ||||||||||
B97D3 | 0.814 | 0.794 | 1.080 | 0.969 | 1.098 | 0.949 | 0.910 | 1.133 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.449 | 0.616 | 1.001 | ||||||||||||||
MP3 | 0.428 | |||||||||||||||||
MP3=FULL | 0.424 | 0.720 | ||||||||||||||||
MP4 | 0.418 | |||||||||||||||||
B2PLYP | 0.638 | |||||||||||||||||
Configuration interaction | CID | 0.385 | 0.554 | |||||||||||||||
CISD | 0.387 | |||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.677 | 0.561 | 0.490 | ||||||||||||||
Coupled Cluster | CCD | 0.384 | 0.675 | 0.558 | 0.482 | 0.745 | ||||||||||||
CCSD(T)=FULL | 0.389 | |||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.474 | ||||||||
density functional | B3LYP | 1.041 | 0.903 | 1.114 | 0.999 | 0.917 | 0.783 | 0.996 | ||
PBEPBE | 1.083 | |||||||||
Moller Plesset perturbation | MP2 | 0.835 |