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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001748 | -0.008044 | -0.015656 | -0.004890 | -0.015873 | -0.016010 | -0.017184 | -0.086916 | -0.087036 | -0.036530 | -0.010695 | -0.059905 | -0.123234 | -0.012792 | -0.065716 | -0.125327 |
MP3=FULL | -0.014588 | -0.034228 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.014567 | -0.009523 | -0.058569 | -0.011542 | -0.062984 | |||||||||||
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-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |