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-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000658 | -0.002694 | -0.002694 | -0.002180 | -0.007269 | -0.007269 | -0.007502 | -0.033729 | -0.033729 | -0.012694 | -0.003424 | -0.021854 | -0.050132 | -0.026274 | -0.021854 |
MP3=FULL | -0.006803 | -0.029108 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.053754 | ||||||||||||||
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-pVTZ | cc-pV(T+d)Z |