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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000606 | -0.005160 | -0.012076 | -0.013230 | -0.037847 | -0.039148 | -0.039898 | -0.397134 | -0.398148 | -0.106999 | -0.012516 | -0.066313 | -0.075790 |
| MP3=FULL | -0.056337 | |||||||||||||
| Coupled Cluster | CCSD=FULL | -0.035757 | -0.099558 | -0.061130 | -0.070195 | |||||||||
| CCSD(T)=FULL | -0.036678 | |||||||||||||
| 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 | aug-cc-pVTZ |