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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 | -0.000613 | -0.004905 | -0.004905 | -0.003399 | -0.010856 | -0.010856 | -0.011664 | -0.055093 | -0.055093 | -0.026277 | -0.006235 | -0.038775 | -0.085049 | -0.007643 | -0.045284 | -0.086408 |
MP3=FULL | -0.010561 | -0.048791 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.010638 | -0.005791 | -0.039525 | -0.088650 | -0.007237 | -0.046622 | ||||||||||
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 |