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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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) | TZVP | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.014810 | -0.001465 | -0.003444 | -0.000370 | -0.000727 | -0.000727 | -0.000785 | -0.120133 | -0.120133 | -0.002977 | -0.045013 |
| MP3=FULL | -0.000695 | -0.001016 | ||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.000703 | -0.050807 | |||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |