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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 | -0.004093 | -0.015404 | -0.015404 | -0.012555 | -0.044667 | -0.046002 | -0.047156 | -0.168697 | -0.169884 | -0.075345 | -0.153674 | -0.022752 | -0.140138 |
| MP3=FULL | -0.044063 | -0.066704 | ||||||||||||
| MP4=FULL | -0.014806 | -0.043309 | -0.177587 | -0.021417 | -0.143267 | |||||||||
| Coupled Cluster | CCSD=FULL | -0.043609 | -0.160702 | -0.020898 | ||||||||||
| CCSD(T)=FULL | -0.044006 | -0.152489 | -0.021252 | |||||||||||
| 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 |