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 |
3-21G | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | ||
---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.066333 | -0.063966 | -0.083752 | -0.083752 | -0.147668 | -0.517909 | -0.517909 | -0.143941 |
MP3=FULL | -0.062522 | -0.184692 | |||||||
Coupled Cluster | CCSD(T)=FULL | -0.072108 | |||||||
3-21G | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) |