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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 | -0.000459 | -0.000812 | -0.000812 | -0.000871 | -0.003305 | -0.003420 | -0.003597 | -0.014746 | -0.014864 | -0.002515 | -0.013160 | -0.000880 | -0.006912 | -0.021270 | -0.001299 | -0.012894 | -0.022167 |
| MP4=FULL | -0.000850 | -0.003531 | -0.016565 | -0.000899 | -0.007388 | -0.001356 | -0.014288 | |||||||||||
| Coupled Cluster | CCSD=FULL | -0.003481 | -0.014797 | -0.000862 | -0.007195 | -0.023295 | -0.001300 | -0.014005 | -0.024270 | |||||||||
| CCSD(T)=FULL | -0.003536 | -0.014878 | -0.000886 | -0.007315 | -0.023522 | -0.001330 | -0.014153 | -0.024501 | ||||||||||
| 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 |