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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 -114.2967028
correlated core -114.3426267
difference -0.0459238
  Energy (hartrees)
frozen core -114.2966726
correlated core -114.3426116
difference -0.0459390