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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) | cc-pVDZ | cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000986 | -0.011459 | -0.018965 | -0.007585 | -0.024629 | -0.025194 | -0.026889 | -0.124225 | -0.124675 | -0.048937 | -0.015557 | -0.091051 |
| MP3=FULL | -0.023190 | -0.049191 | |||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.023409 | -0.014177 | -0.050288 | |||||||||
| 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 |