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 MP2/6-31+G**

19 06 19 13 52
For (chlorinepentafluoride)
  Energy (hartrees)
frozen core -5179.2044352
correlated core -5179.2661592
difference -0.0617240