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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000738 | -0.005448 | -0.011863 | -0.016145 | -0.034400 | -0.034400 | -0.036178 | -0.413370 | -0.413370 | -0.105503 | -0.156218 | -0.010812 | -0.071380 | -0.012902 | -0.076869 | ||
| MP3=FULL | -0.033657 | -0.064728 | ||||||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.035157 | -0.140181 | -0.010314 | -0.066761 | -0.099460 | -0.012357 | -0.071831 | -0.103349 | |||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |