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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 -166.2791426
correlated core -166.3187391
difference -0.0395965
  Energy (hartrees)
frozen core -166.2799436
correlated core -166.3194507
difference -0.0395071