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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 -275.1301318
correlated core -275.2001331
difference -0.0700013
  Energy (hartrees)
frozen core -275.1273797
correlated core -275.1991037
difference -0.0717241