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Energy differences between frozen core and full core for MP3/daug-cc-pVTZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -76.7626904
correlated core -76.7975224
difference -0.0348320
  Energy (hartrees)
frozen core -76.6362767
correlated core -76.6699749
difference -0.0336982