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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) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000125 | -0.004246 | -0.011571 | -0.002609 | -0.009708 | -0.010048 | -0.010635 | -0.048833 | -0.049023 | -0.019309 | -0.006111 | -0.033409 | -0.062425 | -0.063272 | -0.104097 |
| MP3=FULL | -0.009067 | -0.011832 | ||||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.061589 | -0.062441 | |||||||||||||
| 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 | cc-pVQZ | aug-cc-pVQZ | cc-pV(T+d)Z |