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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 -76.7730922
correlated core -76.8024741
difference -0.0293819
  Energy (hartrees)
frozen core -76.6583372
correlated core -76.6850445
difference -0.0267074