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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 | -0.007137 | -0.007137 | -0.004490 | -0.013134 | -0.013427 | -0.014186 | -0.075202 | -0.075425 | -0.031327 | -0.009124 | -0.055173 | -0.010732 | -0.063418 |
| MP3=FULL | -0.012478 | -0.030681 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.012507 | -0.008380 | -0.055681 | -0.009972 | -0.064510 | |||||||||
| 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 |