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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 | -0.001050 | -0.019731 | -0.034779 | -0.012679 | -0.040426 | -0.040425 | -0.043886 | -0.211855 | -0.211855 | -0.083571 | -0.025771 | -0.150032 |
MP3=FULL | -0.037628 | -0.082126 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.038039 | -0.023333 | -0.081061 | |||||||||
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 |