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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 | -0.003347 | -0.002914 | -0.009136 | -0.012556 | -0.024277 | -0.024878 | -0.024986 | -0.410568 | -0.411480 | -0.076350 | -0.141721 | -0.007400 | -0.048479 | -0.078154 | -0.008925 | -0.050866 | -0.081746 |
| MP4=FULL | -0.002820 | -0.026278 | -0.399670 | -0.007527 | -0.049449 | -0.009084 | -0.051728 | |||||||||||
| Coupled Cluster | CCSD=FULL | -0.025003 | -0.120310 | -0.006731 | -0.042506 | -0.066569 | -0.008109 | -0.044485 | -0.069445 | |||||||||
| CCSD(T)=FULL | -0.026122 | -0.122676 | -0.007229 | -0.044734 | -0.069215 | -0.008697 | -0.046763 | -0.072129 | ||||||||||
| 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 |