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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 | cc-pVDZ | cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000583 | -0.011695 | -0.019171 | -0.007132 | -0.021633 | -0.021633 | -0.023569 | -0.124330 | -0.124330 | -0.051325 | -0.095778 | -0.014792 | -0.086838 |
| MP3=FULL | -0.020035 | -0.041193 | ||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.020024 | -0.097022 | -0.013300 | -0.060368 | |||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ |