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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 | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000331 | -0.004603 | -0.011967 | -0.002918 | -0.010480 | -0.010480 | -0.011116 | -0.061655 | -0.061655 | -0.021415 | -0.006183 | -0.044671 | -0.077713 | -0.115484 |
| MP3=FULL | -0.009753 | -0.011862 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.079219 | |||||||||||||
| 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 | cc-pV(T+d)Z |