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

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -721.5395772
correlated core -721.6000376
difference -0.0604604
  Energy (hartrees)
frozen core -721.5406412
correlated core -721.6013279
difference -0.0606867