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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Correlation > Full vs Frozen core energies | |
| 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.003233 | -0.009991 | -0.010235 | -0.026446 | -0.026984 | -0.027548 | -0.394115 | -0.081479 | -0.008044 | -0.045952 | -0.081127 | -0.010233 | -0.050343 |
| MP3=FULL | -0.024760 | -0.038410 | ||||||||||||
| Coupled Cluster | CCSD=FULL | -0.024856 | -0.075733 | -0.041005 | -0.045056 | |||||||||
| CCSD(T)=FULL | -0.025394 | -0.007488 | -0.042573 | -0.009609 | -0.046662 | |||||||||
| 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ |