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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 | -0.000228 | -0.003678 | -0.003678 | -0.002117 | -0.004892 | -0.005235 | -0.005566 | -0.037351 | -0.037639 | -0.014088 | -0.004449 | -0.026836 | -0.004970 | -0.030619 |
| MP3=FULL | -0.004449 | -0.010370 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.004432 | -0.004011 | -0.026689 | -0.004515 | -0.030675 | |||||||||
| 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 |