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Energy differences between frozen core and full core for CCSD(T)/cc-pVTZ

19 06 19 13 52
For (3-Pentanone)
  Energy (hartrees)
frozen core -168.3211964
correlated core -168.3649604
difference -0.0437640
  Energy (hartrees)
frozen core -168.3213895
correlated core -168.3651368
difference -0.0437473