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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) | TZVP | cc-pVDZ | cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.003785 | -0.013723 | -0.013723 | -0.011360 | -0.039254 | -0.042463 | -0.043198 | -0.149627 | -0.152044 | -0.077307 | -0.137691 | -0.021986 | -0.130662 |
| MP3=FULL | -0.038810 | -0.053775 | ||||||||||||
| MP4=FULL | -0.013200 | -0.039023 | ||||||||||||
| B2PLYP=FULL | -0.001147 | -0.004078 | -0.004107 | -0.003392 | -0.011590 | -0.012510 | -0.012705 | -0.042827 | -0.043549 | -0.022312 | -0.039482 | -0.006540 | -0.037804 | |
| Coupled Cluster | CCSD=FULL | -0.038473 | ||||||||||||
| CCSD(T)=FULL | -0.038925 | |||||||||||||
| 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 |