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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-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000230 | -0.003521 | -0.010330 | -0.011604 | -0.033284 | -0.033920 | -0.034558 | -0.383967 | -0.384557 | -0.100687 | -0.009232 | -0.052096 | -0.076827 | -0.010969 | -0.055923 | -0.079278 |
| MP3=FULL | -0.031812 | -0.047781 | |||||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.033118 | -0.004793 | -0.048204 | -0.069851 | -0.010477 | -0.051686 | -0.071954 | |||||||||
| 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-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |