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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 | -0.003754 | -0.015431 | -0.015431 | -0.012138 | -0.042329 | -0.043712 | -0.044874 | -0.168594 | -0.169724 | -0.072798 | -0.153684 | -0.022474 | -0.138975 |
| MP3=FULL | -0.041678 | -0.064373 | ||||||||||||
| MP4=FULL | -0.008682 | -0.041549 | ||||||||||||
| Coupled Cluster | CCSD=FULL | -0.041263 | ||||||||||||
| CCSD(T)=FULL | -0.040567 | |||||||||||||
| 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 |