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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) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVQZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000039 | -0.003544 | -0.010416 | -0.002282 | -0.009051 | -0.009346 | -0.009911 | -0.053695 | -0.053848 | -0.019462 | -0.005735 | -0.032877 | -0.064667 | -0.065708 |
| MP3=FULL | -0.008186 | -0.011085 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.008304 | -0.062842 | -0.063887 | |||||||||||
| 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 | cc-pVQZ | aug-cc-pVQZ |