| |
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-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000603 | -0.007052 | -0.007052 | -0.004426 | -0.012967 | -0.013111 | -0.013921 | -0.075048 | -0.075163 | -0.030686 | -0.008909 | -0.053901 | -0.061613 |
| MP3=FULL | -0.053678 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | 4.195660 | ||||||||||||
| 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-pVTZ |