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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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.028706 | -0.111580 | -0.018089 | -0.113564 | |||||||||||
| MP4=FULL | -0.009576 | -0.028544 | -0.118484 | -0.014841 | ||||||||||||
| B2PLYP=FULL | -0.000847 | -0.002988 | -0.002988 | -0.002413 | -0.008495 | -0.009101 | -0.009230 | -0.031957 | -0.032462 | -0.014677 | -0.029339 | -0.004692 | -0.027801 | -0.005390 | -0.032853 | |
| Coupled Cluster | CCSD=FULL | -0.028148 | -0.107127 | -0.014531 | ||||||||||||
| CCSD(T)=FULL | -0.028484 | -0.071640 | -0.014753 | |||||||||||||
| 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 | aug-cc-pVDZ | aug-cc-pVTZ |