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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 |
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | ||
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Moller Plesset perturbation | MP2=FULL | -0.003843 | -0.005419 | -0.001017 | -0.002113 | -0.002113 | -0.002481 | -0.125903 | -0.125903 | -0.005802 |
MP3=FULL | -0.001859 | -0.044214 | ||||||||
Coupled Cluster | CCSD(T)=FULL | -0.001893 | ||||||||
3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) |