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) | ||
---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.014163 | -0.001113 | -0.003296 | -0.000009 | -0.000079 | -0.000079 | -0.000083 | -0.106990 | -0.106990 | -0.000977 |
MP3=FULL | -0.000070 | -0.002589 | |||||||||
Coupled Cluster | CCSD(T)=FULL | -0.000077 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) |