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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000541 | -0.007782 | -0.015221 | -0.004989 | -0.017423 | -0.017589 | -0.018568 | -0.086186 | -0.086370 | -0.035205 | -0.010591 | -0.061487 | -0.120196 | -0.012490 | -0.068203 | -0.122369 |
| MP3=FULL | -0.016268 | -0.026707 | |||||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.016441 | -0.009583 | -0.060780 | -0.011447 | -0.067844 | |||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |