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 | -0.002000 | -0.008303 | -0.008303 | -0.006469 | -0.022787 | -0.024049 | -0.024538 | -0.093163 | -0.094153 | -0.043344 | -0.085263 | -0.012504 | -0.076547 | -0.014576 | -0.090814 |
MP3=FULL | -0.022476 | -0.024237 | -0.089149 | -0.011777 | -0.078857 | |||||||||||
MP4=FULL | -0.007943 | -0.022526 | -0.098192 | -0.011735 | -0.079227 | -0.013795 | ||||||||||
B2PLYP=FULL | -0.000606 | -0.002481 | -0.002481 | -0.001931 | -0.006748 | -0.007109 | -0.007254 | -0.026649 | -0.026945 | -0.012624 | -0.024415 | -0.003729 | -0.022249 | -0.004344 | -0.026292 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.022478 | -0.011669 | -0.079134 | -0.013720 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.022230 | -0.043816 | -0.089025 | -0.011495 | -0.078434 | -0.013520 | |||||||||
CCSD(T)=FULL | -0.022488 | -0.089592 | -0.011671 | -0.079140 | 0.021822 | |||||||||||
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 |