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Energy differences between frozen core and full core for MP2/cc-pVTZ

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For ()
  Energy (hartrees)
frozen core -169.5782816
correlated core -169.6211716
difference -0.0428901
  Energy (hartrees)
frozen core -169.5873668
correlated core -169.6302590
difference -0.0428922
  Energy (hartrees)
frozen core -169.5820692
correlated core -169.6248415
difference -0.0427723