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Energy differences between frozen core and full core for CCSD/cc-pV(T+d)Z

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -1590.8819472
correlated core -1591.2772463
difference -0.3952991
  Energy (hartrees)
frozen core -1590.8897020
correlated core -1591.2846524
difference -0.3949504
  Energy (hartrees)
frozen core -1590.8786080
correlated core -1591.2730117
difference -0.3944037