Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003177 | -0.021006 | -0.044633 | -0.013966 | -0.047787 | -0.048973 | -0.051006 | -0.417537 | -0.418439 | -0.093482 | -0.138538 | -0.028868 | -0.156167 | -0.035024 | -0.177511 |
MP3=FULL | -0.045052 | -0.048199 | -0.138178 | -0.026054 | -0.152889 | |||||||||||
MP4=FULL | -0.019595 | -0.045873 | -0.026714 | -0.157183 | -0.032890 | |||||||||||
B2PLYP=FULL | -0.000996 | -0.006418 | -0.013546 | -0.004254 | -0.014354 | -0.014695 | -0.015311 | -0.120227 | -0.120498 | -0.027786 | -0.040537 | -0.008769 | -0.046266 | -0.010607 | -0.052338 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.045598 | -0.026492 | -0.032590 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.044633 | -0.087415 | -0.137922 | -0.025712 | |||||||||||
CCSD(T)=FULL | -0.045592 | -0.139939 | -0.026480 | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |