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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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.001858 | -0.010545 | -0.010545 | -0.007579 | -0.024540 | -0.026005 | -0.026913 | -0.112630 | -0.113795 | -0.052449 | -0.103328 | -0.015210 | -0.090724 | -0.017831 | -0.106583 |
| MP3=FULL | -0.023851 | -0.026243 | -0.107368 | -0.014258 | -0.092714 | |||||||||||
| MP4=FULL | -0.010065 | -0.023934 | -0.117836 | -0.014209 | 0.006937 | -0.016814 | -0.110855 | |||||||||
| B2PLYP=FULL | -0.000561 | -0.003134 | -0.003134 | -0.002252 | -0.007233 | -0.007653 | -0.007920 | -0.032071 | -0.032422 | -0.015166 | -0.029469 | -0.004499 | -0.026243 | -0.005272 | -0.030719 | |
| Coupled Cluster | CCSD=FULL | -0.023615 | -0.052718 | -0.107187 | -0.013956 | -0.092193 | -0.016516 | |||||||||
| CCSD(T)=FULL | -0.023875 | -0.107801 | -0.014136 | -0.072170 | -0.016727 | |||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |