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

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For ()
  Energy (hartrees)
frozen core -169.6165702
correlated core -169.6602246
difference -0.0436543
  Energy (hartrees)
frozen core -169.6253723
correlated core -169.6690238
difference -0.0436515
  Energy (hartrees)
frozen core -169.6203740
correlated core -169.6638916
difference -0.0435177