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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 | -0.000674 | -0.006955 | -0.014733 | -0.004276 | -0.014114 | -0.014284 | -0.015127 | -0.138955 | -0.139107 | -0.029584 | -0.008963 | -0.047721 | -0.010442 | -0.052227 |
| MP3=FULL | -0.013178 | -0.020337 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.013227 | -0.008140 | -0.047110 | -0.009610 | -0.051774 | |||||||||
| 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 |