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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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000430 | -0.005717 | -0.012510 | -0.014143 | -0.037515 | -0.037515 | -0.039006 | -0.401721 | -0.401721 | -0.113289 | -0.011587 | -0.064955 | -0.014229 | -0.072003 |
| MP3=FULL | -0.035791 | -0.037253 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.037384 | -0.010925 | -0.061007 | -0.013504 | -0.067662 | |||||||||
| 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 |