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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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.001193 | -0.005096 | -0.005096 | -0.003841 | -0.012802 | -0.014220 | -0.014428 | -0.055860 | -0.056995 | -0.026735 | -0.051540 | -0.008010 | -0.047682 | -0.009073 | -0.055739 |
| MP3=FULL | -0.012544 | -0.014176 | -0.053787 | -0.007560 | -0.048977 | |||||||||||
| MP4=FULL | -0.004867 | -0.012584 | -0.059294 | -0.007524 | -0.049279 | -0.008581 | -0.058042 | |||||||||
| B2PLYP=FULL | -0.000359 | -0.001517 | -0.001517 | -0.001141 | -0.003774 | -0.004181 | -0.004242 | -0.015938 | -0.016275 | -0.007733 | -0.014731 | -0.002372 | -0.013793 | -0.002688 | -0.016079 | |
| Coupled Cluster | CCSD=FULL | -0.012421 | -0.026991 | -0.053712 | -0.007386 | -0.048765 | -0.008428 | -0.057467 | ||||||||
| CCSD(T)=FULL | -0.012558 | -0.054029 | -0.007487 | -0.049187 | -0.008540 | -0.034543 | ||||||||||
| 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 |