Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 | ||
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Moller Plesset perturbation | MP2=FULL | -0.000589 | -0.007861 | -0.015321 | -0.005114 | -0.017496 | -0.018036 | -0.019034 | -0.086256 | -0.086706 | -0.035714 | -0.010938 | -0.062430 |
MP3=FULL | -0.016382 | -0.027375 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.016473 | -0.009901 | -0.061784 | |||||||||
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 |