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

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -79.6353682
correlated core -79.6726853
difference -0.0373171
  Energy (hartrees)
frozen core -79.6307614
correlated core -79.6682888
difference -0.0375273