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/cc-pVQZ

19 06 19 13 52
For LiBr (Lithium Bromide)
  Energy (hartrees)
frozen core -580.4109033
correlated core -580.5032074
difference -0.0923042
  Energy (hartrees)
frozen core -580.4110680
correlated core -580.5033349
difference -0.0922669
  Energy (hartrees)
frozen core -580.3719231
correlated core -580.4641101
difference -0.0921870