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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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000510 | -0.006748 | -0.013631 | -0.012988 | -0.034915 | -0.035103 | -0.036248 | -0.431778 | -0.431966 | -0.098244 | -0.012447 | -0.073471 | -0.015352 | -0.082473 |
| MP3=FULL | -0.032802 | -0.055628 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.033558 | -0.011550 | -0.070585 | -0.014384 | -0.032262 | |||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ |