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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-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000546 | -0.002908 | -0.002908 | -0.002163 | -0.007232 | -0.007232 | -0.007623 | -0.035328 | -0.035328 | -0.012909 | -0.003474 | -0.023311 | -0.052806 | -0.004517 | -0.053629 | -0.023311 |
MP3=FULL | -0.007336 | -0.009718 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.007217 | -0.055640 | -0.056527 | |||||||||||||
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-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z |