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 | -0.000337 | -0.002461 | -0.002461 | -0.001722 | -0.006503 | -0.006503 | -0.006995 | -0.033619 | -0.033619 | -0.009845 | -0.002933 | -0.019823 | -0.052480 | -0.026538 | -0.019823 |
MP3=FULL | -0.006555 | -0.013099 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.055486 | ||||||||||||||
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 |