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) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.038577 | -0.005246 | -0.012929 | -0.004086 | -0.011650 | -0.011650 | -0.012356 | -0.178922 | -0.178922 | -0.026928 | -0.006953 | -0.043385 | -0.073868 | -0.114225 | ||
MP3=FULL | -0.010851 | -0.012910 | |||||||||||||||
Quadratic configuration interaction | QCISD(T)=FULL | -0.010997 | -0.006354 | -0.043296 | -0.007445 | -0.045694 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.073952 | |||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z |