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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.003213 | -0.005459 | -0.005459 | -0.005757 | -0.020439 | -0.021986 | -0.022264 | -0.071694 | -0.072676 | -0.033978 | -0.065265 | -0.009585 | -0.067055 | -0.107039 | -0.012425 | -0.075755 | -0.110810 |
| MP3=FULL | -0.020706 | -0.022531 | -0.069628 | -0.009161 | -0.070634 | |||||||||||||
| MP4=FULL | -0.005291 | -0.020911 | -0.077592 | -0.009184 | -0.071330 | -0.012015 | -0.080950 | |||||||||||
| B2PLYP=FULL | -0.000997 | -0.001676 | -0.001676 | -0.001760 | -0.006123 | -0.006572 | -0.006657 | -0.020787 | -0.021092 | -0.009942 | -0.018930 | -0.002915 | -0.019596 | -0.003768 | -0.022118 | |||
| Coupled Cluster | CCSD=FULL | -0.020605 | -0.034370 | -0.069781 | -0.008965 | -0.070613 | -0.011755 | -0.080136 | ||||||||||
| CCSD(T)=FULL | -0.020868 | -0.070223 | -0.009125 | -0.071217 | -0.011943 | -0.080831 | ||||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |