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Energy differences between frozen core and full core for CCSD(T)/6-311+G(3df,2p)

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -191.5938412
correlated core -191.6863084
difference -0.0924672
  Energy (hartrees)
frozen core -191.5905536
correlated core -191.6830036
difference -0.0924500