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 MP2/6-31G(2df,p)

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -1071.5999228
correlated core -1071.6655202
difference -0.0655974
  Energy (hartrees)
frozen core -1071.5980987
correlated core -1071.6635508
difference -0.0654521