return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies

Energy differences between frozen core and full core for MP2/6-311+G(3df,2p)

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -580.3718243
correlated core -580.6997899
difference -0.3279656
  Energy (hartrees)
frozen core -580.3720761
correlated core -580.7001881
difference -0.3281120
  Energy (hartrees)
frozen core -580.3327419
correlated core -580.6629267
difference -0.3301848