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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 | -0.000639 | -0.004815 | -0.004815 | -0.003323 | -0.010693 | -0.010693 | -0.011546 | -0.054665 | -0.054665 | -0.025980 | -0.005991 | -0.038320 | -0.007495 | -0.044967 |
| MP3=FULL | -0.010410 | -0.014892 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.010221 | -0.005491 | -0.038278 | -0.006845 | -0.045240 | |||||||||
| 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 |