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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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000530 | -0.003053 | -0.003053 | -0.002297 | -0.007377 | -0.007377 | -0.007776 | -0.035807 | -0.035807 | -0.013067 | -0.003720 | -0.023693 | -0.053613 | -0.028113 | -0.054425 | -0.023693 |
MP3=FULL | -0.007235 | -0.051396 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.056120 | -0.056980 | ||||||||||||||
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-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z |