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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 | -0.056107 | -0.002280 | -0.005079 | -0.001647 | -0.002731 | -0.002731 | -0.002829 | -0.239309 | -0.239309 | -0.010654 | -0.107694 |
| MP3=FULL | -0.002690 | -0.003049 | ||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.002783 | -0.114133 | |||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |