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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000154 | -0.008458 | -0.022298 | -0.022309 | -0.057206 | -0.057206 | -0.059270 | -0.806231 | -0.806232 | -0.173129 | -0.017977 | -0.022991 | ||
MP3=FULL | -0.053741 | -0.093986 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.054977 | -0.016592 | -0.097003 | -0.021472 | -0.107721 | |||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |