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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 | G3B3 | 10.360 |
---|---|---|
G4 | 10.383 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 7.380 | 9.420 | 9.135 | 9.434 | 9.436 | 9.454 | 9.430 | 9.420 | 9.460 | 10.626 | 9.381 | 9.402 | 9.422 | 9.352 | 9.395 | 9.421 | 9.396 | |
density functional | BLYP | 10.078 | |||||||||||||||||
B1B95 | 10.190 | 10.207 | 10.240 | ||||||||||||||||
B3LYP | 10.317 | 10.323 | |||||||||||||||||
B3LYPultrafine | 10.336 | ||||||||||||||||||
B3PW91 | 10.299 | 10.306 | 10.403 | ||||||||||||||||
mPW1PW91 | 9.027 | 10.251 | 10.260 | 10.367 | 10.336 | 10.288 | 10.318 | 10.286 | 10.314 | ||||||||||
M06-2X | 10.384 | ||||||||||||||||||
PBEPBE | 10.125 | 10.127 | |||||||||||||||||
HSEh1PBE | 11.098 | 11.090 | 11.066 | ||||||||||||||||
TPSSh | 10.297 | 10.289 | 10.237 | ||||||||||||||||
wB97X-D | 10.467 | 10.422 | 10.416 | 10.467 | 10.460 | 10.683 | 10.451 | 10.374 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 7.530 | 9.458 | 9.823 | 9.466 | 9.840 | 10.041 | 10.063 | 9.844 | 10.097 | 10.169 | 10.060 | 10.240 | 10.087 | 10.257 | ||||
MP2=FULL | 7.526 | 9.457 | 9.824 | 9.463 | 9.841 | 10.048 | 10.070 | 9.842 | 10.100 | 10.184 | 10.069 | 10.236 | 10.113 | 10.239 | |||||
MP3 | 9.932 | ||||||||||||||||||
MP3=FULL | 9.934 | 10.183 | |||||||||||||||||
MP4 | 9.556 | 9.961 | 10.260 | 10.417 | |||||||||||||||
B2PLYP | 10.297 | ||||||||||||||||||
Configuration interaction | CID | 9.522 | 9.903 | 9.532 | 9.922 | 9.918 | |||||||||||||
CISD | 9.523 | 9.903 | 9.532 | 9.922 | 9.917 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 9.549 | 43.490 | 9.558 | 9.953 | 10.168 | 10.189 | 9.951 | 10.241 | 10.317 | 10.223 | 10.392 | 10.264 | 10.401 | |||||
QCISD(T) | 9.964 | 10.232 | 10.408 | ||||||||||||||||
Coupled Cluster | CCD | 9.546 | 9.932 | 9.557 | 9.952 | 10.171 | 10.193 | 9.949 | 10.249 | 10.323 | 10.231 | 10.402 | 10.273 | 10.411 | |||||
CCSD | 9.952 | 10.222 | 10.392 | ||||||||||||||||
CCSD(T) | 9.963 | 10.232 | 10.407 | 10.463 | 10.276 | 10.417 | 10.466 | ||||||||||||
CCSD(T)=FULL | 9.963 | 10.238 | 10.399 | 10.299 | 10.397 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 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 | 9.063 | 9.335 | 9.108 | 9.406 | 9.224 | 9.226 | 9.431 | ||
density functional | B3LYP | 10.266 | 10.285 | 10.383 | 10.408 | |||||
Moller Plesset perturbation | MP2 | 9.383 | 9.743 | 9.819 | 9.557 | 10.271 |