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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 | -0.000973 | -0.010726 | -0.010726 | -0.006906 | -0.019763 | -0.019926 | -0.021673 | -0.112662 | -0.112823 | -0.040124 | -0.013303 | -0.081937 |
MP3=FULL | -0.018874 | -0.051305 | |||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.018951 | -0.012249 | -0.082500 | |||||||||
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 |