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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 | |
| 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-pVTZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.005892 | -0.013340 | -0.003601 | -0.012912 | -0.012912 | -0.013789 | -0.067145 | -0.067145 | -0.027902 | -0.007852 | -0.044728 | -0.047933 | -0.059944 | -0.115817 | -0.250199 | |
| MP3=FULL | -0.011876 | -0.017470 | |||||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.057269 | -0.113744 | -0.251267 | -0.388593 | ||||||||||||
| 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-pVTZ | cc-pV(D+d)Z | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |