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Energy differences between frozen core and full core for MP2/6-311G*

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For ()
  Energy (hartrees)
frozen core -15.3927439
correlated core -15.4073180
difference -0.0145741
  Energy (hartrees)
frozen core -15.3839541
correlated core -15.3987004
difference -0.0147463
  Energy (hartrees)
frozen core -15.3899205
correlated core -15.4045777
difference -0.0146572