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 | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000437 | -0.005126 | -0.005126 | -0.003255 | -0.009914 | -0.009914 | -0.010645 | -0.055823 | -0.055823 | -0.021322 | -0.006378 | -0.038821 | -0.086704 | -0.007466 | -0.044911 | -0.088183 |
MP3=FULL | -0.009496 | -0.046558 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.009498 | -0.005858 | -0.039170 | -0.089807 | -0.006933 | -0.045688 | ||||||||||
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 | aug-cc-pVQZ |